%%% -*-BibTeX-*-
%%% ====================================================================
%%%  BibTeX-file{
%%%     author          = "Nelson H. F. Beebe",
%%%     version         = "1.41",
%%%     date            = "25 April 2024",
%%%     time            = "07:50:17 MST",
%%%     filename        = "jcomputchem2010.bib",
%%%     address         = "University of Utah
%%%                        Department of Mathematics, 110 LCB
%%%                        155 S 1400 E RM 233
%%%                        Salt Lake City, UT 84112-0090
%%%                        USA",
%%%     telephone       = "+1 801 581 5254",
%%%     FAX             = "+1 801 581 4148",
%%%     URL             = "https://www.math.utah.edu/~beebe",
%%%     checksum        = "61723 79541 299840 3138716",
%%%     email           = "beebe at math.utah.edu, beebe at acm.org,
%%%                        beebe at computer.org (Internet)",
%%%     codetable       = "ISO/ASCII",
%%%     keywords        = "bibliography; BibTeX; Journal of Computational
%%%                        Chemistry",
%%%     license         = "public domain",
%%%     supported       = "yes",
%%%     docstring       = "This is a COMPLETE bibliography of the
%%%                        journal Journal of Computational Chemistry
%%%                        (CODEN JCCHDD, ISSN 0192-8651 (print),
%%%                        1096-987X (electronic)) which began with
%%%                        volume 1, number 1, in Spring 1980.  The
%%%                        journal is published by Wiley.
%%%
%%%                        This file covers 2010--2019; other decades
%%%                        are covered in the companion bibliographies
%%%                        jcomputchem1980.bib, jcomputchem1990.bib, and
%%%                        jcomputchem2000.bib.
%%%
%%%                        The publisher has World Wide Web sites for
%%%                        the journal at
%%%
%%%                            http://www.interscience.wiley.com/jpages/0192-8651
%%%                            http://onlinelibrary.wiley.com/journal/10.1002/(ISSN)1096-987X
%%%                            http://onlinelibrary.wiley.com/journal/10.1002/(ISSN)1096-987X/issues
%%%
%%%                        with data for 1980--date.
%%%
%%%                        At version 1.41, the COMPLETE year coverage
%%%                        looked like this:
%%%
%%%                             1997 (   1)    2005 (   0)    2013 ( 349)
%%%                             1998 (   0)    2006 (   0)    2014 ( 303)
%%%                             1999 (   0)    2007 (   2)    2015 ( 295)
%%%                             2000 (   0)    2008 (   1)    2016 ( 397)
%%%                             2001 (   0)    2009 (   5)    2017 ( 327)
%%%                             2002 (   0)    2010 ( 293)    2018 ( 322)
%%%                             2003 (   0)    2011 ( 347)    2019 ( 334)
%%%                             2004 (   0)    2012 ( 295)    2020 (   1)
%%%
%%%                             Article:       3270
%%%                             Book:             2
%%%
%%%                             Total entries: 3272
%%%
%%%                        Spelling has been verified with the UNIX
%%%                        spell and GNU ispell programs using the
%%%                        exception dictionary stored in the companion
%%%                        file with extension .sok.
%%%
%%%                        BibTeX citation tags are uniformly chosen
%%%                        as name:year:abbrev, where name is the
%%%                        family name of the first author or editor,
%%%                        year is a 4-digit number, and abbrev is a
%%%                        3-letter condensation of important title
%%%                        words. Citation tags were automatically
%%%                        generated by software developed for the
%%%                        BibNet Project.
%%%
%%%                        In this bibliography, entries are sorted in
%%%                        publication order within each journal,
%%%                        using bibsort -byvolume.
%%%
%%%                        The checksum field above contains a CRC-16
%%%                        checksum as the first value, followed by the
%%%                        equivalent of the standard UNIX wc (word
%%%                        count) utility output of lines, words, and
%%%                        characters.  This is produced by Robert
%%%                        Solovay's checksum utility.",
%%%  }
%%% ====================================================================

%%% Provide a fallback of Polish ogonok accent to cedilla, and another
%%% macro, if necessary

%%% "\input url.sty"

@Preamble{
    "\ifx \stack \undefined
        \def \stack #1#2{\stackrel{\textstyle #1}{\textstyle #2}}
    \fi" #
    "\ifx \undefined \bioname        \def \bioname   #1{{{\em #1\/}}}                                \fi" #
    "\ifx \undefined \booktitle      \def \booktitle #1{{{\em #1}}}                                  \fi" #
    "\ifx \undefined \circled        \def \circled   #1{(#1)}                                        \fi" #
    "\ifx \undefined \cprime         \def \cprime      {$\mathsurround=0pt '$}                       \fi" #
    "\ifx \undefined \Dbar           \def \Dbar        {\leavevmode\raise0.2ex\hbox{--}\kern-0.5emD} \fi" #
    "\ifx \undefined \k \let \k = \c                                                                 \fi" #
    "\ifx \undefined \mathbb         \def \mathbb    #1{{\bf #1}}                                    \fi" #
    "\ifx \undefined \mathcal        \def \mathcal   #1{{\cal #1}}                                   \fi" #
    "\ifx \undefined \mathrm         \def \mathrm    #1{{\rm #1}}                                    \fi" #
    "\ifx \undefined \reg            \def \reg         {\circled{R}}                                 \fi" #
    "\ifx \undefined \TM             \def \TM          {${}^{\sc TM}$}                               \fi" #
    "\ifx \undefined \url            \def \url       #1{{\tt #1}}                                    \fi"
}

%%% ====================================================================
%%% Acknowledgement abbreviations:

@String{ack-nhfb = "Nelson H. F. Beebe,
                    University of Utah,
                    Department of Mathematics, 110 LCB,
                    155 S 1400 E RM 233,
                    Salt Lake City, UT 84112-0090, USA,
                    Tel: +1 801 581 5254,
                    FAX: +1 801 581 4148,
                    e-mail: \path|beebe@math.utah.edu|,
                            \path|beebe@acm.org|,
                            \path|beebe@computer.org| (Internet),
                    URL: \path|https://www.math.utah.edu/~beebe/|"}

%%% ====================================================================
%%% Journal abbreviations:

@String{j-J-COMPUT-CHEM         = "Journal of Computational Chemistry"}

%%% ====================================================================
%%% Publishers and their addresses:

@String{pub-OXFORD              = "Oxford University Press"}
@String{pub-OXFORD:adr          = "Walton Street, Oxford OX2 6DP, UK"}

%%% ====================================================================
%%% Bibliography entries, sorted in publication order, with
%%% `bibsort -byvolume':

@Article{Csonka:1997:STD,
  author =       "G{\'a}bor I. Csonka and Nam Anh Nguyen and Istv{\'a}n
                 Kolossv{\'a}ry",
  title =        "Simple tests for density functional methods",
  journal =      j-J-COMPUT-CHEM,
  volume =       "18",
  number =       "12",
  pages =        "1534--1545",
  month =        sep,
  year =         "1997",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/c7rfjv",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 15:11:15 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 1998",
  xxDOI =        "https://doi.org/10.1002/(SICI)1096-987X(199709)18:12<1534::AID-JCC10>3.0.CO;2-K",
}

@Article{Heringer:2007:AES,
  author =       "D. Heringer and T. A. Niehaus and M. Wanko and Th.
                 Frauenheim",
  title =        "Analytical excited state forces for the time-dependent
                 density-functional tight-binding method",
  journal =      j-J-COMPUT-CHEM,
  volume =       "28",
  number =       "16",
  pages =        "2589--2601",
  month =        dec,
  year =         "2007",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.20697",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:09 MST 2012",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  note =         "See erratum \cite{Heringer:2012:EAE}.",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "13 Jun 2007",
}

@Article{Bondesson:2008:BSD,
  author =       "Laban Bondesson and Elias Rudberg and Yi Luo and
                 Pawe{\l} Sa{\l}ek",
  title =        "Basis set dependence of solute--solvent interaction
                 energy of benzene in water: a {HF\slash DFT} study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "29",
  number =       "11",
  pages =        "1725--1732",
  month =        aug,
  year =         "2008",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.20930",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:13 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  note =         "See erratum \cite{Bondesson:2012:EBS}.",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "28 Feb 2008",
}

@Article{Song:2009:EAE,
  author =       "Lingchun Song and Jinshuai Song and Yirong Mo and Wei
                 Wu",
  title =        "An efficient algorithm for energy gradients and
                 orbital optimization in valence bond theory",
  journal =      j-J-COMPUT-CHEM,
  volume =       "30",
  number =       "3",
  pages =        "399--406",
  month =        feb,
  year =         "2009",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21065",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:17 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  note =         "See \cite{vanLenthe:2012:LEE}.",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "15 Jul 2008",
}

@Article{Chen:2009:PRW,
  author =       "Mengen Chen and Wei Yang",
  title =        "On-the-path random walk sampling for efficient
                 optimization of minimum free-energy path",
  journal =      j-J-COMPUT-CHEM,
  volume =       "30",
  number =       "11",
  pages =        "1649--1653",
  month =        aug,
  year =         "2009",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21311",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  note =         "See erratum \cite{Chen:2013:EPR}.",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "21 May 2009",
}

@Article{Song:2009:ETS,
  author =       "Xinli Song and Jicun Li and Hua Hou and Baoshan Wang",
  title =        "Extensive theoretical studies of a new energetic
                 material: {Tetrazino}-tetrazine-tetraoxide {(TTTO)}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "30",
  number =       "12",
  pages =        "1816--1820",
  month =        sep,
  year =         "2009",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21182",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:20 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  note =         "See \cite{Jorgensen:2012:LEC}.",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "17 Dec 2008",
}

@Article{Jimenez-Halla:2009:TAT,
  author =       "J. Oscar C. Jim{\'e}nez-Halla and Eduard Matito and
                 Llu{\'i}s Blancafort and Juvencio Robles and Miquel
                 Sol{\`a}",
  title =        "Tuning aromaticity in trigonal alkaline earth metal
                 clusters and their alkali metal salts",
  journal =      j-J-COMPUT-CHEM,
  volume =       "30",
  number =       "16",
  pages =        "2764--2776",
  month =        dec,
  year =         "2009",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21291",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:22 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  note =         "See erratum \cite{Jimenez-Halla:2011:ETA}.",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "30 Apr 2009",
}

@Article{Hansen:2010:ULE,
  author =       "Halvor S. Hansen and Philippe H. H{\"u}nenberger",
  title =        "Using the local elevation method to construct
                 optimized umbrella sampling potentials: {Calculation}
                 of the relative free energies and interconversion
                 barriers of glucopyranose ring conformers in water",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "1",
  pages =        "1--23",
  day =          "15",
  month =        jan,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21253",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 May 2009",
}

@Article{Xi:2010:CMM,
  author =       "Lili Xi and Juan Du and Shuyan Li and Jiazhong Li and
                 Huanxiang Liu and Xiaojun Yao",
  title =        "A combined molecular modeling study on gelatinases and
                 their potent inhibitors",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "1",
  pages =        "24--42",
  day =          "15",
  month =        jan,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21279",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 May 2009",
}

@Article{Su:2010:CSP,
  author =       "Ming-Der Su",
  title =        "A computational study of photochemical isomerization
                 reactions of thiophenes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "1",
  pages =        "43--56",
  day =          "15",
  month =        jan,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21289",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "30 Apr 2009",
}

@Article{Lee:2010:DFP,
  author =       "In-Ho Lee and Seung-Yeon Kim and Jooyoung Lee",
  title =        "Dynamic folding pathway models of the villin headpiece
                 subdomain {(HP-36)} structure",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "1",
  pages =        "57--65",
  day =          "15",
  month =        jan,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21288",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 May 2009",
}

@Article{Sedeh:2010:SIM,
  author =       "Reza Sharifi Sedeh and Mark Bathe and Klaus-J{\"u}rgen
                 Bathe",
  title =        "The subspace iteration method in protein normal mode
                 analysis",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "1",
  pages =        "66--74",
  day =          "15",
  month =        jan,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21250",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "30 Apr 2009",
}

@Article{Ansbacher:2010:CDM,
  author =       "Tamar Ansbacher and Hemant Kumar Srivastava and Jan M.
                 L. Martin and Avital Shurki",
  title =        "Can {DFT} methods correctly and efficiently predict
                 the coordination number of {copper(I)} complexes? {A}
                 case study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "1",
  pages =        "75--83",
  day =          "15",
  month =        jan,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21277",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 May 2009",
}

@Article{Zilberberg:2010:POD,
  author =       "Igor Zilberberg and Sergey Ruzankin",
  title =        "Paired orbitals for different spins equations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "1",
  pages =        "84--89",
  day =          "15",
  month =        jan,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21294",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "30 Apr 2009",
}

@Article{Parac:2010:QMC,
  author =       "Maja Parac and Markus Doerr and Christel M. Marian and
                 Walter Thiel",
  title =        "{QM\slash MM} calculation of solvent effects on
                 absorption spectra of guanine",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "1",
  pages =        "90--106",
  day =          "15",
  month =        jan,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21233",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 May 2009",
}

@Article{Torii:2010:PHA,
  author =       "Hajime Torii and Masaki Yoshida",
  title =        "Properties of halogen atoms for representing
                 intermolecular electrostatic interactions related to
                 halogen bonding and their substituent effects",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "1",
  pages =        "107--116",
  day =          "15",
  month =        jan,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21302",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "6 May 2009",
}

@Article{Haque:2010:PAP,
  author =       "Imran S. Haque and Vijay S. Pande",
  title =        "{PAPER} --- accelerating parallel evaluations of
                 {ROCS}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "1",
  pages =        "117--132",
  day =          "15",
  month =        jan,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21307",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "6 May 2009",
}

@Article{Krissinel:2010:CCN,
  author =       "Evgeny Krissinel",
  title =        "Crystal contacts as nature's docking solutions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "1",
  pages =        "133--143",
  day =          "15",
  month =        jan,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21303",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "6 May 2009",
}

@Article{Zubatyuk:2010:EDF,
  author =       "Roman I. Zubatyuk and Leonid Gorb and Oleg V. Shishkin
                 and Mo Qasim and Jerzy Leszczynski",
  title =        "Exploration of density functional methods for
                 one-electron reduction potential of nitrobenzenes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "1",
  pages =        "144--150",
  day =          "15",
  month =        jan,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21301",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "6 May 2009",
}

@Article{Strohecker:2010:QCI,
  author =       "Traci Strohecker and Herschel Rabitz",
  title =        "Quantum control implemented as combinatorial
                 optimization",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "1",
  pages =        "151--153",
  day =          "15",
  month =        jan,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21286",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "6 May 2009",
}

@Article{Boo:2010:IDS,
  author =       "Bong Hyun Boo and Suk Im and Sungyul Lee",
  title =        "Ab initio and {DFT} studies of the thermal
                 rearrangement of trimethylsilyl(methyl)silylene:
                 {Remarkable} rearrangements of silicon intermediates",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "1",
  pages =        "154--163",
  day =          "15",
  month =        jan,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21254",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "6 May 2009",
}

@Article{Prado-Prado:2010:UQN,
  author =       "Francisco J. Prado-Prado and Florencio M. Ubeira and
                 Fernanda Borges and Humberto Gonz{\'a}lez-D{\'\i}az",
  title =        "Unified {QSAR} \& network-based computational
                 chemistry approach to antimicrobials. {II}. {Multiple}
                 distance and triadic census analysis of antiparasitic
                 drugs complex networks",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "1",
  pages =        "164--173",
  day =          "15",
  month =        jan,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21292",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "6 May 2009",
}

@Article{Garcia-Sosa:2010:DEI,
  author =       "Alfonso T. Garc{\'\i}a-Sosa and Csaba Het{\'e}nyi and
                 Uko Maran",
  title =        "Drug efficiency indices for improvement of molecular
                 docking scoring functions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "1",
  pages =        "174--184",
  day =          "15",
  month =        jan,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21306",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "6 May 2009",
}

@Article{vanSeveren:2010:ATA,
  author =       "Marie-C{\'e}line van Severen and Christophe Gourlaouen
                 and Olivier Parisel",
  title =        "Application of the topological analysis of the
                 electronic localization function to archetypical
                 {[Pb(II)L$_n$ ]}$^p$ complexes: the bonding of
                 {Pb$^{2+}$} revisited",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "1",
  pages =        "185--194",
  day =          "15",
  month =        jan,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21309",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "6 May 2009",
}

@Article{Wang:2010:EET,
  author =       "Yin-Feng Wang and Zhi-Ru Li and Di Wu and Chia-Chung
                 Sun and Feng-Long Gu",
  title =        "Excess electron is trapped in a large single molecular
                 cage {C$_{60}$F$_{60}$}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "1",
  pages =        "195--203",
  day =          "15",
  month =        jan,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21310",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "6 May 2009",
}

@Article{Shaytan:2010:FEP,
  author =       "Alexey K. Shaytan and Victor A. Ivanov and Konstantin
                 V. Shaitan and Alexei R. Khokhlov",
  title =        "Free energy profiles of amino acid side chain analogs
                 near water-vapor interface obtained via {MD}
                 simulations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "1",
  pages =        "204--216",
  day =          "15",
  month =        jan,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21267",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "6 May 2009",
}

@Article{Ou:2010:PMS,
  author =       "Yu-yen Ou and Shu-an Chen and M. Michael Gromiha",
  title =        "Prediction of membrane spanning segments and topology
                 in $ \beta $-barrel membrane proteins at better
                 accuracy",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "1",
  pages =        "217--223",
  day =          "15",
  month =        jan,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21281",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "6 May 2009",
}

@Article{Aquilante:2010:MNG,
  author =       "Francesco Aquilante and Luca {De Vico} and Nicolas
                 Ferr{\'e} and Giovanni Ghigo and Per-{\aa}ke Malmqvist
                 and Pavel Neogr{\'a}dy and Thomas Bondo Pedersen and
                 Michal Pito{\u{n}}{\'a}k and Markus Reiher and
                 Bj{\"o}rn O. Roos and Luis Serrano-Andr{\'e}s and
                 Miroslav Urban and Valera Veryazov and Roland Lindh",
  title =        "{MOLCAS 7}: the Next Generation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "1",
  pages =        "224--247",
  day =          "15",
  month =        jan,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21318",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "4 Jun 2009",
}

@Article{Vchirawongkwin:2010:IQM,
  author =       "Viwat Vchirawongkwin and Andreas B. Pribil and Bernd
                 M. Rode",
  title =        "Ab initio quantum mechanical charge field study of
                 hydrated bicarbonate ion: {Structural} and dynamical
                 properties",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "2",
  pages =        "249--257",
  day =          "30",
  month =        jan,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21308",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "11 May 2009",
}

@Article{Chen:2010:FPC,
  author =       "Hsin-Tsung Chen and Jee-Gong Chang and Shin-Pon Ju and
                 Hui-Lung Chen",
  title =        "First-principle calculations on {CO} oxidation
                 catalyzed by a gold nanoparticle",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "2",
  pages =        "258--265",
  day =          "30",
  month =        jan,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21314",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "11 May 2009",
}

@Article{Prakash:2010:FFD,
  author =       "Priyanka Prakash and Ramasubbu Sankararamakrishnan",
  title =        "Force field dependence of phospholipid headgroup and
                 acyl chain properties: {Comparative} molecular dynamics
                 simulations of {DMPC} bilayers",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "2",
  pages =        "266--277",
  day =          "30",
  month =        jan,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21313",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "27 May 2009",
}

@Article{Azam:2010:HGI,
  author =       "S. Sikander Azam and Len Herald V. Lim and Thomas S.
                 Hofer and Bernhard R. Randolf and Bernd M. Rode",
  title =        "Hydrated germanium {(II)}: {Irregular} structural and
                 dynamical properties revealed by a quantum mechanical
                 charge field molecular dynamics study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "2",
  pages =        "278--285",
  day =          "30",
  month =        jan,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21315",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "28 May 2009",
}

@Article{Jalili:2010:MDS,
  author =       "S. Jalili and M. Akhavan",
  title =        "Molecular dynamics simulation study of association in
                 trifluoroethanol\slash water mixtures",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "2",
  pages =        "286--294",
  day =          "30",
  month =        jan,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21316",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "27 May 2009",
}

@Article{Pogliani:2010:MTP,
  author =       "Lionello Pogliani",
  title =        "Model of twelve properties of a set of organic
                 solvents with graph-theoretical and\slash or
                 experimental parameters",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "2",
  pages =        "295--307",
  day =          "30",
  month =        jan,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21319",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "21 May 2009",
}

@Article{Strumpfer:2010:CFE,
  author =       "Johan Str{\"u}mpfer and Kevin J. Naidoo",
  title =        "Computing free energy hypersurfaces for anisotropic
                 intermolecular associations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "2",
  pages =        "308--316",
  day =          "30",
  month =        jan,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21317",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "21 May 2009",
}

@Article{Moreira:2010:PPD,
  author =       "Irina S. Moreira and Pedro A. Fernandes and Maria J.
                 Ramos",
  title =        "Protein--protein docking dealing with the unknown",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "2",
  pages =        "317--342",
  day =          "30",
  month =        jan,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21276",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "21 May 2009",
}

@Article{Canepa:2010:SWM,
  author =       "Carlo Canepa",
  title =        "A stationary-wave model of enzyme catalysis",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "2",
  pages =        "343--350",
  day =          "30",
  month =        jan,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21264",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  note =         "See comment \cite{Lonsdale:2011:CSW} and reply
                 \cite{Canepa:2011:RCS}.",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "28 May 2009",
}

@Article{Dai:2010:UGM,
  author =       "Qi Dai and Xiaoqing Liu and Lihua Li and Yuhua Yao and
                 Bin Han and Lei Zhu",
  title =        "Using {Gaussian} model to improve biological sequence
                 comparison",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "2",
  pages =        "351--361",
  day =          "30",
  month =        jan,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21322",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "28 May 2009",
}

@Article{Li:2010:NBO,
  author =       "Bin Li and Tian-Shu Chu and Ke-Li Han",
  title =        "Non-{Born--Oppenheimer} dynamics calculations using
                 the coherent switching with decay of mixing method",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "2",
  pages =        "362--370",
  day =          "30",
  month =        jan,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21329",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "28 May 2009",
}

@Article{Hu:2010:ABF,
  author =       "Zhongqiao Hu and Jianwen Jiang",
  title =        "Assessment of biomolecular force fields for molecular
                 dynamics simulations in a protein crystal",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "2",
  pages =        "371--380",
  day =          "30",
  month =        jan,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21330",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "28 May 2009",
}

@Article{Toropov:2010:SBO,
  author =       "Andrey A. Toropov and Alla P. Toropova and Emilio
                 Benfenati and Danuta Leszczynska and Jerzy
                 Leszczynski",
  title =        "{SMILES}-based optimal descriptors: {QSAR} analysis of
                 fullerene-based {HIV-1 PR} inhibitors by means of
                 balance of correlations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "2",
  pages =        "381--392",
  day =          "30",
  month =        jan,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21333",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "28 May 2009",
}

@Article{Yan:2010:CSE,
  author =       "Shihai Yan and Sunwoo Kang and Tomoyuki Hayashi and
                 Shaul Mukamel and Jin Yong Lee",
  title =        "Computational studies on electron and proton transfer
                 in phenol-imidazole-base triads",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "2",
  pages =        "393--402",
  day =          "30",
  month =        jan,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21339",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "28 May 2009",
}

@Article{Zhang:2010:TSRa,
  author =       "Hui Zhang and Gui-Ling Zhang and Jing-Yao Liu and Miao
                 Sun and Bo Liu and Ze-Sheng Li",
  title =        "Theoretical study and rate constants calculation for
                 the reactions of {SiH$_3$} radical with {SiH$_3$CH$_3$}
                 and {SiH$_2$ (CH$_3$ )$_2$}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "2",
  pages =        "403--411",
  day =          "30",
  month =        jan,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21326",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "4 Jun 2009",
}

@Article{Christodouleas:2010:TBE,
  author =       "Christos Christodouleas and Demetrios Xenides and
                 Theodore E. Simos",
  title =        "Trends of the bonding effect on the performance of
                 {DFT} methods in electric properties calculations: a
                 pattern recognition and metric space approach on some
                 {XY$_2$ (X = O, S and Y = H, O, F, S, Cl)} molecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "2",
  pages =        "412--420",
  day =          "30",
  month =        jan,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21328",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "4 Jun 2009",
}

@Article{Larin:2010:IEB,
  author =       "A. V. Larin and G. M. Zhidomirov and D. N. Trubnikov
                 and D. P. Vercauteren",
  title =        "Ion-exchanged binuclear {Ca$_2$O$_x$} clusters, {$ x =
                 1 $--4}, as active sites of selective oxidation over
                 {MOR} and {FAU} zeolites",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "2",
  pages =        "421--430",
  day =          "30",
  month =        jan,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21340",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "4 Jun 2009",
}

@Article{Tsipis:2010:DMA,
  author =       "Athanassios C. Tsipis and Ioannis G. Depastas and
                 Efstathios E. Karagiannis and Constantinos A. Tsipis",
  title =        "Diagnosis of magnetoresponsive aromatic and
                 antiaromatic zones in three-membered rings of $d$- and
                 $f$-block elements",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "2",
  pages =        "431--446",
  day =          "30",
  month =        jan,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21327",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "4 Jun 2009",
}

@Article{Ikegami:2010:FMO,
  author =       "Tsutomu Ikegami and Toyokazu Ishida and Dmitri G.
                 Fedorov and Kazuo Kitaura and Yuichi Inadomi and
                 Hiroaki Umeda and Mitsuo Yokokawa and Satoshi
                 Sekiguchi",
  title =        "Fragment molecular orbital study of the electronic
                 excitations in the photosynthetic reaction center of
                 {Blastochloris} viridis",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "2",
  pages =        "447--454",
  day =          "30",
  month =        jan,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21272",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "4 Jun 2009",
}

@Article{Trott:2010:AVI,
  author =       "Oleg Trott and Arthur J. Olson",
  title =        "{AutoDock Vina}: {Improving} the speed and accuracy of
                 docking with a new scoring function, efficient
                 optimization, and multithreading",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "2",
  pages =        "455--461",
  day =          "30",
  month =        jan,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21334",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "4 Jun 2009",
}

@Article{Najeh:2010:ETS,
  author =       "Rekik Najeh and Ghalla Houcine and Henryk T. Flakus
                 and Magdalena Jablonska and Oujia Brahim",
  title =        "Experimental and theoretical study of the polarized
                 infrared spectra of the hydrogen bond in 3-thiophenic
                 acid crystal",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "3",
  pages =        "463--475",
  month =        feb,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21324",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "4 Jun 2009",
}

@Article{Mok:2010:HLI,
  author =       "Daniel K. W. Mok and Foo-Tim Chau and Edmond P. F. Lee
                 and John M. Dyke",
  title =        "High-level ab initio calculations on {HGeCl} and the
                 equilibrium geometry of the {$ {\rm \tilde {A}}^1 {\rm
                 A}' $} state derived from {Franck--Condon} analysis of
                 the single-vibronic-level emission spectra of {HGeCl}
                 and {DGeCl}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "3",
  pages =        "476--491",
  month =        feb,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21331",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "4 Jun 2009",
}

@Article{Cui:2010:SRE,
  author =       "Peng Cui and Jian Wu and Guiqing Zhang and Russell J.
                 Boyd",
  title =        "A simple representation of energy matrix elements in
                 terms of symmetry-invariant bases",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "3",
  pages =        "492--496",
  month =        feb,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21335",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "4 Jun 2009",
}

@Article{Sekiya:2010:RCB,
  author =       "Masahiro Sekiya and Takeshi Noro and Toshikatsu Koga
                 and Shiro L. Saito",
  title =        "Relativistic correlating basis sets for {$_{57}$La}
                 and {$_{89}$Ac}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "3",
  pages =        "497--499",
  month =        feb,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21341",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "4 Jun 2009",
}

@Article{Ali:2010:RCR,
  author =       "Mohamad Akbar Ali and B. Rajakumar",
  title =        "Rate coefficients for the reaction of {OH} with
                 {CF$_3$CH$_2$CH$_3$ (HFC-263fb)} between 200 and 400
                 {K}: ab initio, {DFT}, and transition state theory
                 calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "3",
  pages =        "500--509",
  month =        feb,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21336",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "15 Jun 2009",
}

@Article{Ji:2010:KMH,
  author =       "Yue-Meng Ji and Fenglei Cao and Hui Gao and Xiangzhi
                 Li and Cunyuan Zhao and Chengyong Su and Jing-Yao Liu
                 and Ze-Sheng Li",
  title =        "On the kinetic mechanism of the hydrogen abstraction
                 reactions of the hydroxyl radical with {CH$_3$CF$_2$Cl}
                 and {CH$_3$CFCl$_2$}: a dual level direct dynamics
                 study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "3",
  pages =        "510--519",
  month =        feb,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21343",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "15 Jun 2009",
}

@Article{Galvez:2010:TST,
  author =       "Jes{\'u}s G{\'a}lvez and Antonio Guirado",
  title =        "A theoretical study of topomerization of imine
                 systems: {Inversion}, rotation or mixed mechanisms?",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "3",
  pages =        "520--531",
  month =        feb,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21323",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "22 Jun 2009",
}

@Article{Zhang:2010:ESO,
  author =       "Yong Zhang and Wenhua Xu and Qiming Sun and Wenli Zou
                 and Wenjian Liu",
  title =        "Excited states of {OsO$_4$}: a comprehensive
                 time-dependent relativistic density functional theory
                 study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "3",
  pages =        "532--551",
  month =        feb,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21344",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "15 Jun 2009",
}

@Article{Baranowska:2010:PBS,
  author =       "Angelika Baranowska and Andrzej J. Sadlej",
  title =        "Polarized basis sets for accurate calculations of
                 static and dynamic electric properties of molecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "3",
  pages =        "552--560",
  month =        feb,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21348",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "15 Jun 2009",
}

@Article{Hendrickx:2010:UTA,
  author =       "Pieter M. S. Hendrickx and Francisco Corzana and
                 Stefaan Depraetere and Dirk A. Tourw{\'e} and Koen
                 Augustyns and Jos{\'e} C. Martins",
  title =        "The use of time-averaged {$^3$J$_{HH}$} restrained
                 molecular dynamics {(tar-MD)} simulations for the
                 conformational analysis of five-membered ring systems:
                 {Methodology} and applications",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "3",
  pages =        "561--572",
  month =        feb,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21345",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "15 Jun 2009",
}

@Article{Quapp:2010:TST,
  author =       "Wolfgang Quapp and Alraune Zech",
  title =        "Transition state theory with {Tsallis} statistics",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "3",
  pages =        "573--585",
  month =        feb,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21349",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "15 Jun 2009",
}

@Article{Fan:2010:NDB,
  author =       "Feng Fan and Jiagao Cheng and Zhong Li and Xiaoyong Xu
                 and Xuhong Qian",
  title =        "Novel dimer based descriptors with solvational
                 computation for {QSAR} study of oxadiazoylbenzoyl-ureas
                 as novel insect-growth regulators",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "3",
  pages =        "586--591",
  month =        feb,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21350",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "15 Jun 2009",
}

@Article{Cao:2010:NSO,
  author =       "Dong-Sheng Cao and Yi-Zeng Liang and Qing-Song Xu and
                 Hong-Dong Li and Xian Chen",
  title =        "A new strategy of outlier detection for {QSAR\slash
                 QSPR}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "3",
  pages =        "592--602",
  month =        feb,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21351",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "15 Jun 2009",
}

@Article{Ko:2010:CIC,
  author =       "Youn Jo Ko and Won Ho Jo",
  title =        "Chloride ion conduction without water coordination in
                 the pore of {ClC} protein",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "3",
  pages =        "603--611",
  month =        feb,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21432",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 Jun 2009",
}

@Article{Gillessen:2010:CSI,
  author =       "Michael Gille{\ss}en and Richard Dronskowski",
  title =        "A combinatorial study of inverse {Heusler} alloys by
                 first-principles computational methods",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "3",
  pages =        "612--619",
  month =        feb,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21358",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 Jun 2009",
}

@Article{Ruscio:2010:HHS,
  author =       "Jory Z. Ruscio and Nicolas L. Fawzi and Teresa
                 Head-Gordon",
  title =        "How hot? {Systematic} convergence of the replica
                 exchange method using multiple reservoirs",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "3",
  pages =        "620--627",
  month =        feb,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21355",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 Jun 2009",
}

@Article{Liu:2010:DTD,
  author =       "Tao Liu and Bao-Hui Xia and Qing-Chuan Zheng and Xin
                 Zhou and Qing-Jiang Pan and Hong-Xing Zhang",
  title =        "{DFT\slash TD-DFT} investigation on {Ir(III)}
                 complexes with {$N$}-heterocyclic carbene ligands:
                 {Geometries}, electronic structures, absorption, and
                 phosphorescence properties",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "3",
  pages =        "628--638",
  month =        feb,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21360",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 Jun 2009",
}

@Article{Youngs:2010:AAC,
  author =       "T. G. A. Youngs",
  title =        "{Aten} --- an application for the creation, editing,
                 and visualization of coordinates for glasses, liquids,
                 crystals, and molecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "3",
  pages =        "639--648",
  month =        feb,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21359",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 Jun 2009",
}

@Article{Schupbach:2010:FTC,
  author =       "Thierry Sch{\"u}pbach and Vincent Zoete and Brice
                 Tsakam-Sotch{\'e} and Olivier Michielin",
  title =        "{Fourier} transform convolution integrals applied to
                 generalized {Born} molecular volume",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "3",
  pages =        "649--659",
  month =        feb,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21338",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "25 Jun 2009",
}

@Article{Feldkamp:2010:CDN,
  author =       "Udo Feldkamp",
  title =        "{CANADA}: {Designing} nucleic acid sequences for
                 nanobiotechnology applications",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "3",
  pages =        "660--663",
  month =        feb,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21353",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:23 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "15 Jun 2009",
}

@Article{Schlund:2010:PTE,
  author =       "Sebastian Schlund and Eline M. Bas{\'\i}lio Janke and
                 Klaus Weisz and Bernd Engels",
  title =        "Predicting the tautomeric equilibrium of acetylacetone
                 in solution. {I}. {The} right answer for the wrong
                 reason?",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "4",
  pages =        "665--670",
  month =        mar,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21354",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "25 Jun 2009",
}

@Article{Vanommeslaeghe:2010:CGF,
  author =       "K. Vanommeslaeghe and E. Hatcher and C. Acharya and S.
                 Kundu and S. Zhong and J. Shim and E. Darian and O.
                 Guvench and P. Lopes and I. Vorobyov and A. D.
                 {Mackerell Jr.}",
  title =        "{CHARMM} general force field: a force field for
                 drug-like molecules compatible with the {CHARMM}
                 all-atom additive biological force fields",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "4",
  pages =        "671--690",
  month =        mar,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21367",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "2 Jul 2009",
}

@Article{Anandakrishnan:2010:ABN,
  author =       "Ramu Anandakrishnan and Alexey V. Onufriev",
  title =        "An {$ N \log N $} approximation based on the natural
                 organization of biomolecules for speeding up the
                 computation of long range interactions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "4",
  pages =        "691--706",
  month =        mar,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21357",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/bibnet/subjects/fastmultipole.bib;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  keywords =     "fast multipole method",
  onlinedate =   "30 Jun 2009",
}

@Article{Vilar:2010:LSB,
  author =       "Santiago Vilar and Joel Karpiak and Stefano Costanzi",
  title =        "Ligand and structure-based models for the prediction
                 of ligand-receptor affinities and virtual screenings:
                 {Development} and application to the $ \beta_2
                 $-adrenergic receptor",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "4",
  pages =        "707--720",
  month =        mar,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21346",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "30 Jun 2009",
}

@Article{Wang:2010:CHE,
  author =       "Selina C. Wang and Peter A. Beal and Dean J.
                 Tantillo",
  title =        "Covalent hydration energies for purine analogs by
                 quantum chemical methods",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "4",
  pages =        "721--725",
  month =        mar,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21364",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "30 Jun 2009",
}

@Article{Maupetit:2010:FML,
  author =       "Julien Maupetit and Philippe Derreumaux and Pierre
                 Tuff{\'e}ry",
  title =        "A fast method for large-scale {De Novo} peptide and
                 miniprotein structure prediction",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "4",
  pages =        "726--738",
  month =        mar,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21365",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "30 Jun 2009",
}

@Article{Tawari:2010:PME,
  author =       "Nilesh R. Tawari and Mariam S. Degani",
  title =        "Pharmacophore mapping and electronic feature analysis
                 for a series of nitroaromatic compounds with
                 antitubercular activity",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "4",
  pages =        "739--751",
  month =        mar,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21371",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "30 Jun 2009",
}

@Article{Rao:2010:ISM,
  author =       "Hanbing Rao and Zerong Li and Xiangyuan Li and Xiaohua
                 Ma and Choongyong Ung and Hu Li and Xianghui Liu and
                 Yuzong Chen",
  title =        "Identification of small molecule aggregators from
                 large compound libraries by support vector machines",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "4",
  pages =        "752--763",
  month =        mar,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21347",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "30 Jun 2009",
}

@Article{Palfi:2010:SHL,
  author =       "Vill{\H{o}} K. P{\'a}lfi and Andr{\'a}s Perczel",
  title =        "Stability of the hydration layer of tropocollagen: a {
                 QM} study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "4",
  pages =        "764--777",
  month =        mar,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21361",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "30 Jun 2009",
}

@Article{Li:2010:EGC,
  author =       "Hui Li and Dmitri G. Fedorov and Takeshi Nagata and
                 Kazuo Kitaura and Jan H. Jensen and Mark S. Gordon",
  title =        "Energy gradients in combined fragment molecular
                 orbital and polarizable continuum model {(FMO\slash
                 PCM)} calculation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "4",
  pages =        "778--790",
  month =        mar,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21363",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "30 Jun 2009",
}

@Article{Murata:2010:LSE,
  author =       "Katsumi Murata and Naoya Nagata and Isao Nakanishi and
                 Kazuo Kitaura",
  title =        "Ligand shape emerges in solvent dipole ordering region
                 at ligand binding site of protein",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "4",
  pages =        "791--796",
  month =        mar,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21362",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "30 Jun 2009",
}

@Article{Rastelli:2010:FAP,
  author =       "Giulio Rastelli and Alberto {Del Rio} and Gianluca
                 Degliesposti and Miriam Sgobba",
  title =        "Fast and accurate predictions of binding free energies
                 using {MM-PBSA} and {MM-GBSA}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "4",
  pages =        "797--810",
  month =        mar,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21372",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "30 Jun 2009",
}

@Article{Truchon:2010:UEP,
  author =       "Jean-Fran{\c{c}}ois Truchon and Anthony Nicholls and
                 J. Andrew Grant and Radu I. Iftimie and Beno{\^\i}t
                 Roux and Christopher I. Bayly",
  title =        "Using electronic polarization from the internal
                 continuum {(EPIC)} for intermolecular interactions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "4",
  pages =        "811--824",
  month =        mar,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21369",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "13 Jul 2009",
}

@Article{Zhang:2010:AFE,
  author =       "Laibin Zhang and Huifang Li and Jilai Li and Xiaohua
                 Chen and Yuxiang Bu",
  title =        "Absorption and fluorescence emission spectroscopic
                 characters of naphtho-homologated yy-{DNA} bases and
                 effect of methanol solution and base pairing",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "4",
  pages =        "825--836",
  month =        mar,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21376",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "13 Jul 2009",
}

@Article{Genheden:2010:HOS,
  author =       "Samuel Genheden and Ulf Ryde",
  title =        "How to obtain statistically converged {MM\slash GBSA}
                 results",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "4",
  pages =        "837--846",
  month =        mar,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21366",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "13 Jul 2009",
}

@Article{Wang:2010:GTI,
  author =       "Ling Wang and Boris Stumm and Volkhard Helms",
  title =        "Graph-theoretical identification of dissociation
                 pathways on free energy landscapes of biomolecular
                 interaction",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "4",
  pages =        "847--854",
  month =        mar,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21368",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "14 Jul 2009",
}

@Article{Noel:2010:USI,
  author =       "Yves Noel and Philippe D'arco and Raffaella Demichelis
                 and Claudio M. Zicovich-Wilson and Roberto Dovesi",
  title =        "On the use of symmetry in the ab initio quantum
                 mechanical simulation of nanotubes and related
                 materials",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "4",
  pages =        "855--862",
  month =        mar,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21370",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "14 Jul 2009",
}

@Article{Yu:2010:TSN,
  author =       "Guang Tao Yu and Wei Chen and Feng Long Gu and Yuriko
                 Aoki",
  title =        "Theoretical study on nonlinear optical properties of
                 the {Li$^+$ [calix[4]pyrrole]Li$^-$} dimer, trimer and
                 its polymer with diffuse excess electrons",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "4",
  pages =        "863--870",
  month =        mar,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21373",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "14 Jul 2009",
}

@Article{Zheng:2010:DFTa,
  author =       "Xiaoyan Zheng and Xueye Wang and Shanfeng Yi and
                 Nuanqing Wang and Yueming Peng",
  title =        "Density functional theory study of the free and
                 tetraprotonated spheroidal macrotricyclic ligands and
                 the complexes with halide anions: {F$^-$}, {Cl$^-$},
                 {Br$^-$}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "4",
  pages =        "871--881",
  month =        mar,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21352",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "17 Jul 2009",
}

@Article{Planche:2010:DNA,
  author =       "Alejandro Speck Planche and Marcus Tulius Scotti and
                 Vicente de Paulo Emerenciano and Am{\'e}rica
                 Garc{\'\i}a L{\'o}pez and Enrique Molina P{\'e}rez and
                 Eugenio Uriarte",
  title =        "Designing novel antitrypanosomal agents from a mixed
                 graph-theoretical substructural approach",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "4",
  pages =        "882--894",
  month =        mar,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21374",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "17 Jul 2009",
}

@Article{Springborg:2010:BRC,
  author =       "Michael Springborg",
  title =        "Book review: {{\booktitle{Computational Chemistry
                 Workbook}}, by Thomas Heine, Jan-Ole Joswig, and Achim
                 Gelessus, Wiley-VCH Verlag GmbH \& Co. KGaA, Weinheim,
                 2009, 250 pp. ISBN-10 3-527-32442-9}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "4",
  pages =        "895--896",
  month =        mar,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21505",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "15 Jan 2010",
}

@Article{Choi:2010:NAD,
  author =       "Hwanho Choi and Hongsuk Kang and Hwangseo Park",
  title =        "New angle-dependent potential energy function for
                 backbone--backbone hydrogen bond in protein--protein
                 interactions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "5",
  pages =        "897--903",
  day =          "15",
  month =        apr,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21378",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "17 Jul 2009",
}

@Article{Allen:2010:EAM,
  author =       "Benjamin D. Allen and Stephen L. Mayo",
  title =        "An efficient algorithm for multistate protein design
                 based on {FASTER}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "5",
  pages =        "904--916",
  day =          "15",
  month =        apr,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21375",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "27 Jul 2009",
}

@Article{Alonso:2010:USA,
  author =       "Mercedes Alonso and Bernardo Herrad{\'o}n",
  title =        "A universal scale of aromaticity for $ \pi $-organic
                 compounds",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "5",
  pages =        "917--928",
  day =          "15",
  month =        apr,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21377",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "27 Jul 2009",
}

@Article{Assadollahzadeh:2010:EPS,
  author =       "Behnam Assadollahzadeh and Sascha Sch{\"a}fer and
                 Peter Schwerdtfeger",
  title =        "Electronic properties for small tin clusters {Sn$_n$}
                 ($ n \leq 20 $ ) from density functional theory and the
                 convergence toward the solid state",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "5",
  pages =        "929--937",
  day =          "15",
  month =        apr,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21381",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "4 Aug 2009",
}

@Article{Gao:2010:TSG,
  author =       "Chao Gao and Hua-Qing Yang and Jian Xu and Song Qin
                 and Chang-Wei Hu",
  title =        "Theoretical study on the gas-phase reaction mechanism
                 between rhodium monoxide and methane for methanol
                 production",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "5",
  pages =        "938--953",
  day =          "15",
  month =        apr,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21382",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "4 Aug 2009",
}

@Article{Takano:2010:ESH,
  author =       "Yu Takano and Haruki Nakamura",
  title =        "Electronic structures of heme $a$ of cytochrome $c$
                 oxidase in the redox states --- charge density
                 migration to the propionate groups of heme $a$",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "5",
  pages =        "954--962",
  day =          "15",
  month =        apr,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21379",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "30 Jul 2009",
}

@Article{Campen:2010:IES,
  author =       "Richard Kramer Campen and James D. Kubicki",
  title =        "Interaction energy and the shift in {OH} stretch
                 frequency on hydrogen bonding for the {H$_2$O} $
                 \rightarrow $ {H$_2$O}, {CH$_3$OH} $ \rightarrow $
                 {H$_2$O}, and {H$_2$O} $ \rightarrow $ {CH$_3$OH}
                 dimers",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "5",
  pages =        "963--972",
  day =          "15",
  month =        apr,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21380",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "4 Aug 2009",
}

@Article{Li:2010:NSI,
  author =       "Jiazhong Li and Shuyan Li and Beilei Lei and Huanxiang
                 Liu and Xiaojun Yao and Mancang Liu and Paola
                 Gramatica",
  title =        "A new strategy to improve the predictive ability of
                 the local lazy regression and its application to the
                 {QSAR} study of melanin-concentrating hormone receptor
                 1 antagonists",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "5",
  pages =        "973--985",
  day =          "15",
  month =        apr,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21383",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Aug 2009",
}

@Article{Huang:2010:IPE,
  author =       "Zheng Guo Huang and Lei Yu and Yu Mei Dai",
  title =        "An ab initio potential energy surface and vibrational
                 energy levels of {ZnH$_2$}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "5",
  pages =        "986--993",
  day =          "15",
  month =        apr,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21384",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Aug 2009",
}

@Article{Ghysels:2010:CSV,
  author =       "An Ghysels and Veronique {Van Speybroeck} and Ewald
                 Pauwels and Saron Catak and Bernard R. Brooks and
                 Dimitri {Van Neck} and Michel Waroquier",
  title =        "Comparative study of various normal mode analysis
                 techniques based on partial {Hessians}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "5",
  pages =        "994--1007",
  day =          "15",
  month =        apr,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21386",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Oct 2009",
}

@Article{Holland:2010:EEC,
  author =       "Jason P. Holland and Jennifer C. Green",
  title =        "Evaluation of exchange-correlation functionals for
                 time-dependent density functional theory calculations
                 on metal complexes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "5",
  pages =        "1008--1014",
  day =          "15",
  month =        apr,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21385",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 Sep 2009",
}

@Article{Lev:2010:QMI,
  author =       "Bogdan Lev and Rui Zhang and Aur{\'e}lien de la Lande
                 and Dennis Salahub and Sergei Yu Noskov",
  title =        "The {QM--MM} interface for {CHARMM--deMon}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "5",
  pages =        "1015--1023",
  day =          "15",
  month =        apr,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21387",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "21 Dec 2009",
}

@Article{Condic-Jurkic:2010:CQM,
  author =       "Karmen Condic-Jurkic and Hendrik Zipse and David M.
                 Smith",
  title =        "A compound {QM\slash MM} procedure: {Comparative}
                 performance on a pyruvate formate-lyase model system",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "5",
  pages =        "1024--1035",
  day =          "15",
  month =        apr,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21389",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "21 Oct 2009",
}

@Article{Wang:2010:IIC,
  author =       "Chang-Sheng Wang and Chang-Liang Sun",
  title =        "Investigation on the individual contributions of {N
                 {H\dottedbond{}O} C} and {C {H\dottedbond{}O} C}
                 interactions to the binding energies of $ \beta $-sheet
                 models",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "5",
  pages =        "1036--1044",
  day =          "15",
  month =        apr,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21390",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "9 Oct 2009",
}

@Article{Yao:2010:SDS,
  author =       "Yu-Hua Yao and Qi Dai and Ling Li and Xu-Ying Nan and
                 Ping-An He and Yao-Zhou Zhang",
  title =        "Similarity\slash dissimilarity studies of protein
                 sequences based on a new {$2$D} graphical
                 representation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "5",
  pages =        "1045--1052",
  day =          "15",
  month =        apr,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21391",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 Sep 2009",
}

@Article{Tognetti:2010:HCC,
  author =       "Vincent Tognetti and Pascal {Le Floch} and Carlo
                 Adamo",
  title =        "How the choice of a computational model could rule the
                 chemical interpretation: the {Ni(II)} catalyzed
                 ethylene dimerization as a case study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "5",
  pages =        "1053--1062",
  day =          "15",
  month =        apr,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21392",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "9 Oct 2009",
}

@Article{Ferro:2010:AQC,
  author =       "Noel Ferro and Thomas Bredow",
  title =        "Assessment of quantum-chemical methods for electronic
                 properties and geometry of signaling biomolecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "5",
  pages =        "1063--1079",
  day =          "15",
  month =        apr,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21393",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "6 Nov 2009",
}

@Article{Vorobjev:2010:BDM,
  author =       "Yury N. Vorobjev",
  title =        "Blind docking method combining search of
                 low-resolution binding sites with ligand pose
                 refinement by molecular dynamics-based global
                 optimization",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "5",
  pages =        "1080--1092",
  day =          "15",
  month =        apr,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21394",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "9 Oct 2009",
}

@Article{Brylinski:2010:QDL,
  author =       "Michal Brylinski and Jeffrey Skolnick",
  title =        "{Q-Dock$^{LHM}$}: {Low}-resolution refinement for
                 ligand comparative modeling",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "5",
  pages =        "1093--1105",
  day =          "15",
  month =        apr,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21395",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "13 Oct 2009",
}

@Article{Marsili:2010:OMD,
  author =       "Simone Marsili and Giorgio Federico Signorini and
                 Riccardo Chelli and Massimo Marchi and Piero Procacci",
  title =        "{ORAC}: a molecular dynamics simulation program to
                 explore free energy surfaces in biomolecular systems at
                 the atomistic level",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "5",
  pages =        "1106--1116",
  day =          "15",
  month =        apr,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21388",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:24 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "12 Oct 2009",
}

@Article{Poger:2010:NFF,
  author =       "David Poger and Wilfred F. {Van Gunsteren} and Alan E.
                 Mark",
  title =        "A new force field for simulating phosphatidylcholine
                 bilayers",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "6",
  pages =        "1117--1125",
  day =          "30",
  month =        apr,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21396",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "13 Oct 2009",
}

@Article{Sun:2010:TKS,
  author =       "Jingyu Sun and Yizhen Tang and Hao Sun and Xiujuan Jia
                 and Xiumei Pan and Rongshun Wang",
  title =        "Theoretical and kinetic study of the {H +
                 C$_2$H$_5$CN} reaction",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "6",
  pages =        "1126--1134",
  day =          "30",
  month =        apr,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21397",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "27 Oct 2009",
}

@Article{Kleesiek:2010:RSS,
  author =       "Jens Kleesiek and Andrew E. Torda",
  title =        "{RNA} secondary structure prediction using a
                 self-consistent mean field approach",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "6",
  pages =        "1135--1142",
  day =          "30",
  month =        apr,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21398",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "6 Nov 2009",
}

@Article{Kozlowska:2010:DSCa,
  author =       "Urszula Koz{\l}owska and Adam Liwo and Harold A.
                 Scheraga",
  title =        "Determination of side-chain-rotamer and side-chain and
                 backbone virtual-bond-stretching potentials of mean
                 force from {AM1} energy surfaces of terminally-blocked
                 amino-acid residues, for coarse-grained simulations of
                 protein structure and folding. {I}. {The} method",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "6",
  pages =        "1143--1153",
  day =          "30",
  month =        apr,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21399",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "13 Jan 2010",
}

@Article{Kozlowska:2010:DSCb,
  author =       "Urszula Koz{\l}owska and Gia G. Maisuradze and Adam
                 Liwo and Harold A. Scheraga",
  title =        "Determination of side-chain-rotamer and side-chain and
                 backbone virtual-bond-stretching potentials of mean
                 force from {AM1} energy surfaces of terminally-blocked
                 amino-acid residues, for coarse-grained simulations of
                 protein structure and folding. {II}. {Results},
                 comparison with statistical potentials, and
                 implementation in the {UNRES} force field",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "6",
  pages =        "1154--1167",
  day =          "30",
  month =        apr,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21402",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "16 Dec 2009",
}

@Article{Jono:2010:MIQ,
  author =       "Ryota Jono and Yuusuke Watanabe and Kentaro Shimizu
                 and Tohru Terada",
  title =        "Multicanonical ab inito {QM\slash MM} molecular
                 dynamics simulation of a peptide in an aqueous
                 environment",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "6",
  pages =        "1168--1175",
  day =          "30",
  month =        apr,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21401",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "21 Oct 2009",
}

@Article{Baranowska:2010:MSO,
  author =       "Angelika Baranowska and Krzysztof Z.
                 {\L}{\k{a}}czkowski and Andrzej J. Sadlej",
  title =        "Model studies of the optical rotation, and theoretical
                 determination of its sign for $ \beta $-pinene and
                 {\em trans\/}-pinane",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "6",
  pages =        "1176--1181",
  day =          "30",
  month =        apr,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21403",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 Sep 2009",
}

@Article{Kumar:2010:IEC,
  author =       "K. Senthil Kumar and Archita Patnaik",
  title =        "Intramolecular electronic communication in a
                 dimethylaminoazobenzene--fullerene {C$_{60}$} dyad: an
                 experimental and {TD-DFT} study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "6",
  pages =        "1182--1194",
  day =          "30",
  month =        apr,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21404",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "13 Oct 2009",
}

@Article{Lim:2010:TDS,
  author =       "Len Herald V. Lim and Andreas B. Pribil and Andreas E.
                 Ellmerer and Bernhard R. Randolf and Bernd M. Rode",
  title =        "Temperature dependence of structure and dynamics of
                 the hydrated {Ca$^{2+}$} ion according to ab initio
                 quantum mechanical charge field and classical molecular
                 dynamics",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "6",
  pages =        "1195--1200",
  day =          "30",
  month =        apr,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21405",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "21 Oct 2009",
}

@Article{Zheng:2010:ITA,
  author =       "Xiaoqi Zheng and Chun Li and Jun Wang",
  title =        "An information-theoretic approach to the prediction of
                 protein structural class",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "6",
  pages =        "1201--1206",
  day =          "30",
  month =        apr,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21406",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 Sep 2009",
}

@Article{Safi:2010:RDE,
  author =       "Maria Safi and Ryan H. Lilien",
  title =        "Restricted dead-end elimination: {Protein} redesign
                 with a bounded number of residue mutations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "6",
  pages =        "1207--1215",
  day =          "30",
  month =        apr,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21407",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "2 Nov 2009",
}

@Article{Wu:2010:QMS,
  author =       "Hao Wu and Alana Canfield and Jhashanath Adhikari and
                 Shuanghong Huo",
  title =        "Quantum mechanical studies on model $ \alpha $-pleated
                 sheets",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "6",
  pages =        "1216--1223",
  day =          "30",
  month =        apr,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21408",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "13 Oct 2009",
}

@Article{Borrelli:2010:EHR,
  author =       "Kenneth W. Borrelli and Benjamin Cossins and Victor
                 Guallar",
  title =        "Exploring hierarchical refinement techniques for
                 induced fit docking with protein and ligand
                 flexibility",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "6",
  pages =        "1224--1235",
  day =          "30",
  month =        apr,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21409",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "2 Nov 2009",
}

@Article{Black:2010:BHH,
  author =       "Gr{\'a}inne Black and John M. Simmie",
  title =        "Barrier heights for {H}-atom abstraction by
                 {H{\.O}$_2$} from $n$-butanol --- a simple yet exacting
                 test for model chemistries?",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "6",
  pages =        "1236--1248",
  day =          "30",
  month =        apr,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21410",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "30 Oct 2009",
}

@Article{Yang:2010:SPS,
  author =       "Xue-Gang Yang and Wei Lv and Yu-Zong Chen and Ying
                 Xue",
  title =        "In silico prediction and screening of $ \gamma
                 $-secretase inhibitors by molecular descriptors and
                 machine learning methods",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "6",
  pages =        "1249--1258",
  day =          "30",
  month =        apr,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21411",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "21 Oct 2009",
}

@Article{Mehdi:2010:ESR,
  author =       "Ahmed Mehdi and Legesse Adane and Dhilon S. Patel and
                 Prasad V. Bharatam",
  title =        "Electronic structure and reactivity of guanylthiourea:
                 a quantum chemical study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "6",
  pages =        "1259--1267",
  day =          "30",
  month =        apr,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21412",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "3 Nov 2009",
}

@Article{Eastman:2010:ENI,
  author =       "Peter Eastman and Vijay S. Pande",
  title =        "Efficient nonbonded interactions for molecular
                 dynamics on a graphics processing unit",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "6",
  pages =        "1268--1272",
  day =          "30",
  month =        apr,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21413",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "21 Oct 2009",
}

@Article{Lopes:2010:CDP,
  author =       "Anne Lopes and Marcel Schmidt Am Busch and Thomas
                 Simonson",
  title =        "Computational design of protein--ligand binding:
                 {Modifying} the specificity of asparaginyl-{tRNA}
                 synthetase",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "6",
  pages =        "1273--1286",
  day =          "30",
  month =        apr,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21414",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "27 Oct 2009",
}

@Article{Takenaka:2010:OSS,
  author =       "Norio Takenaka and Yoshiyuki Koyano and Yukinori
                 Nakagawa and Masataka Nagaoka",
  title =        "An optimum strategy for solution chemistry using
                 semiempirical molecular orbital method: {Importance} of
                 description of charge distribution",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "6",
  pages =        "1287--1296",
  day =          "30",
  month =        apr,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21416",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "21 Oct 2009",
}

@Article{Matta:2010:HDM,
  author =       "Ch{\'e}rif F. Matta",
  title =        "How dependent are molecular and atomic properties on
                 the electronic structure method? {Comparison} of
                 {Hartree--Fock}, {DFT}, and {MP2} on a biologically
                 relevant set of molecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "6",
  pages =        "1297--1311",
  day =          "30",
  month =        apr,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21417",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "30 Oct 2009",
}

@Article{Yousfi:2010:REM,
  author =       "N. Yousfi and M. Sekkal-Rahal and A. Sayede and M.
                 Springborg",
  title =        "Relaxed energetic maps of $ \kappa $-carrabiose: a {
                 DFT} study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "6",
  pages =        "1312--1320",
  day =          "30",
  month =        apr,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21497",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "2 Feb 2010",
}

@Article{Borras-Almenar:2010:MPC,
  author =       "J. J. Borr{\'a}s-Almenar and S. Cardona-Serra and J.
                 M. Clemente-Juan and E. Coronado and A. V. Palii and B.
                 S. Tsukerblat",
  title =        "{MVPACK}: a package to calculate energy levels and
                 magnetic properties of high nuclearity mixed valence
                 clusters",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "6",
  pages =        "1321--1332",
  day =          "30",
  month =        apr,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21400",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "31 Dec 2009",
}

@Article{Rzepiela:2010:RAD,
  author =       "Andrzej J. Rzepiela and Lars V. Sch{\"a}fer and
                 Nicolae Goga and H. Jelger Risselada and Alex H. {De
                 Vries} and Siewert J. Marrink",
  title =        "Reconstruction of atomistic details from
                 coarse-grained structures",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "6",
  pages =        "1333--1343",
  day =          "30",
  month =        apr,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21415",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 Jan 2010",
}

@Article{Anonymous:2010:JCC,
  author =       "Anonymous",
  title =        "{Journal of Computational Chemistry, Volume 31, Number
                 2, January 30, 2010}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "6",
  pages =        "1344--1344",
  day =          "30",
  month =        apr,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21522",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Feb 2010",
}

@Article{Anonymous:2010:CFE,
  author =       "Anonymous",
  title =        "Computing free energy hypersurfaces for anisotropic
                 intermolecular associations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "6",
  pages =        "",
  day =          "30",
  month =        apr,
  year =         "2010",
  CODEN =        "JCCHDD",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "21 May 2009",
}

@Article{Cickovski:2010:MMD,
  author =       "Trevor Cickovski and Santanu Chatterjee and Jacob
                 Wenger and Christopher R. Sweet and Jes{\'u}s A.
                 Izaguirre",
  title =        "{MDLab}: a molecular dynamics simulation prototyping
                 environment",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "7",
  pages =        "1345--1356",
  month =        may,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21418",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "30 Oct 2009",
}

@Article{Okumura:2010:CPL,
  author =       "Hisashi Okumura and Emilio Gallicchio and Ronald M.
                 Levy",
  title =        "Conformational populations of ligand-sized molecules
                 by replica exchange molecular dynamics and temperature
                 reweighting",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "7",
  pages =        "1357--1367",
  month =        may,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21419",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "30 Oct 2009",
}

@Article{Chen:2010:AFE,
  author =       "Changjun Chen and Yi Xiao",
  title =        "Accurate free energy calculation along optimized
                 paths",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "7",
  pages =        "1368--1375",
  month =        may,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21420",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "26 Oct 2009",
}

@Article{Qi:2010:DSA,
  author =       "Na Qi and Rong-Zhen Liao and Jian-Guo Yu and
                 Ruo-Zhuang Liu",
  title =        "{DFT} study of the asymmetric nitroaldol {(Henry)}
                 reaction catalyzed by a dinuclear {Zn} complex",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "7",
  pages =        "1376--1384",
  month =        may,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21422",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "17 Dec 2009",
}

@Article{Chu:2010:QMQ,
  author =       "Tianshu Chu",
  title =        "Quantum mechanics and quasiclassical study of the
                 {H\slash D + FO $ \rightarrow $ OH\slash OD + F},
                 {HF\slash DF + O} reactions: {Chemical}
                 stereodynamics",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "7",
  pages =        "1385--1396",
  month =        may,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21423",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "26 Oct 2009",
}

@Article{Li:2010:TSH,
  author =       "Wen-Zuo Li and Jian-Bo Cheng and Qing-Zhong Li and
                 Bao-An Gong and Jia-Zhong Sun",
  title =        "Theoretical study on {HBO$^+$} and {HOB$^+$} cations
                 using multiconfiguration second-order perturbation
                 theory",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "7",
  pages =        "1397--1401",
  month =        may,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21424",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "21 Oct 2009",
}

@Article{Malolepsza:2010:SAC,
  author =       "Edyta Ma{\l}olepsza and Birgit Strodel and Mey Khalili
                 and Semen Trygubenko and Szilard N. Fejer and David J.
                 Wales",
  title =        "Symmetrization of the {AMBER} and {CHARMM} force
                 fields",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "7",
  pages =        "1402--1409",
  month =        may,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21425",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  note =         "See erratum \cite{Malolepsza:2012:ESA}.",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "15 Jan 2010",
}

@Article{Jiang:2010:SRP,
  author =       "Xiao-Nan Jiang and Chang-Liang Sun and Chang-Sheng
                 Wang",
  title =        "A scheme for rapid prediction of cooperativity in
                 hydrogen bond chains of formamides, acetamides, and
                 {$N$}-methylformamides",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "7",
  pages =        "1410--1420",
  month =        may,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21426",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "2 Nov 2009",
}

@Article{Qu:2010:RPP,
  author =       "Yena Qu and Kehe Su and Xin Wang and Yan Liu and
                 Qingfeng Zeng and Laifei Cheng and Litong Zhang",
  title =        "Reaction pathways of propene pyrolysis",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "7",
  pages =        "1421--1442",
  month =        may,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21427",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "15 Jan 2010",
}

@Article{Rafati:2010:CMC,
  author =       "Amir Abbas Rafati and Sayed Majid Hashemianzadeh and
                 Zabiollah Bolboli Nojini and Negin Naghshineh",
  title =        "Canonical {Monte Carlo} simulation of adsorption of
                 {O$_2$} and {N$_2$} mixture on single walled carbon
                 nanotube at different temperatures and pressures",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "7",
  pages =        "1443--1449",
  month =        may,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21428",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "15 Jan 2010",
}

@Article{Chidthong:2010:ESP,
  author =       "Rungtiwa Chidthong and Supa Hannongbua",
  title =        "Excited state properties, fluorescence energies, and
                 lifetimes of a poly(fluorene-phenylene), based on
                 {TD-DFT} investigation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "7",
  pages =        "1450--1457",
  month =        may,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21429",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "27 Oct 2009",
}

@Article{Zheng:2010:DFTb,
  author =       "Xiaoyan Zheng and Xueye Wang and Shanfeng Yi and
                 Nuanqing Wang and Yueming Peng",
  title =        "Density functional theory study of
                 calix[4]arene-{$N$}-azacrown-5,
                 calix[4]arene-{$N$}-phenyl-azacrown-5, and their
                 complexes with alkali-metal cations: {Na$^+$}, {K$^+$},
                 and {Rb$^+$}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "7",
  pages =        "1458--1468",
  month =        may,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21430",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "30 Oct 2009",
}

@Article{Weijo:2010:WFP,
  author =       "Ville Weijo and Maharavo Randrianarivony and Helmut
                 Harbrecht and Luca Frediani",
  title =        "Wavelet formulation of the polarizable continuum
                 model",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "7",
  pages =        "1469--1477",
  month =        may,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21431",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "15 Oct 2009",
}

@Article{Zhu:2010:IAP,
  author =       "Lin Zhu and Jie Yang and Jiang-Ning Song and Kuo-Chen
                 Chou and Hong-Bin Shen",
  title =        "Improving the accuracy of predicting disulfide
                 connectivity by feature selection",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "7",
  pages =        "1478--1485",
  month =        may,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21433",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Feb 2010",
}

@Article{Miljacic:2010:RTA,
  author =       "Lj. Miljacic and D. E. Ellis",
  title =        "Radial-template approach for accurate density
                 representation in computational quantum theory",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "7",
  pages =        "1486--1494",
  month =        may,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21435",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "16 Dec 2009",
}

@Article{Marques:2010:GCL,
  author =       "J. M. C. Marques and A. A. C. C. Pais and P. E.
                 Abreu",
  title =        "Generation and characterization of low-energy
                 structures in atomic clusters",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "7",
  pages =        "1495--1503",
  month =        may,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21436",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "30 Oct 2009",
}

@Article{Bezugly:2010:ELIa,
  author =       "Viktor Bezugly and Pawel Wielgus and Miroslav Kohout
                 and Frank R. Wagner",
  title =        "Electron localizability indicators {ELI--D} and {ELIA}
                 for highly correlated wavefunctions of homonuclear
                 dimers. {I}. {Li$_2$}, {Be$_2$}, {B$_2$}, and {C$_2$}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "7",
  pages =        "1504--1519",
  month =        may,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21437",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "17 Dec 2009",
}

@Article{Tang:2010:MKI,
  author =       "Yizhen Tang and Jingyu Sun and Xiujuan Jia and Hao Sun
                 and Xiumei Pan and Rongshun Wang",
  title =        "Mechanistic and kinetic investigations of {N$_2$H$_4$
                 + OH} reaction",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "7",
  pages =        "1520--1527",
  month =        may,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21438",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "4 Nov 2009",
}

@Article{Manz:2010:DRC,
  author =       "Thomas A. Manz and David S. Sholl",
  title =        "A dimensionless reaction coordinate for quantifying
                 the lateness of transition states",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "7",
  pages =        "1528--1541",
  month =        may,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21440",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "11 Nov 2009",
}

@Article{Gertych:2010:IPS,
  author =       "Artur Gertych and Jacek Koput",
  title =        "Ab initio prediction of the structure and
                 vibration-rotation spectroscopic properties of
                 {Na$_2$OH} and {K$_2$OH}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "7",
  pages =        "1542--1549",
  month =        may,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21441",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "30 Oct 2009",
}

@Article{Aleksandrov:2010:MMM,
  author =       "Alexey Aleksandrov and Thomas Simonson",
  title =        "A molecular mechanics model for imatinib and
                 imatinib:kinase binding",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "7",
  pages =        "1550--1560",
  month =        may,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21442",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "17 Dec 2009",
}

@Article{Liu:2010:FDO,
  author =       "Pu Liu and Dimitris K. Agrafiotis and Douglas L.
                 Theobald",
  title =        "Fast determination of the optimal rotational matrix
                 for macromolecular superpositions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "7",
  pages =        "1561--1563",
  month =        may,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21439",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  note =         "See comment \cite{Kneller:2011:CFD} and reply
                 \cite{Liu:2011:RCR}.",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "16 Dec 2009",
}

@Article{Heinz:2010:CSB,
  author =       "Hendrik Heinz",
  title =        "Computational screening of biomolecular adsorption and
                 self-assembly on nanoscale surfaces",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "7",
  pages =        "1564--1568",
  month =        may,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21421",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:25 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "27 Oct 2009",
}

@Article{Christ:2010:BIF,
  author =       "Clara D. Christ and Alan E. Mark and Wilfred F. van
                 Gunsteren",
  title =        "Basic ingredients of free energy calculations: a
                 review",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "8",
  pages =        "1569--1582",
  month =        jun,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21450",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:26 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 Dec 2009",
}

@Article{Holt:2010:NPI,
  author =       "Asbj{\o}rn Holt and Jonas Bostr{\"o}m and Gunnar
                 Karlstr{\"o}m and Roland Lindh",
  title =        "A {NEMO} potential that includes the
                 dipole--quadrupole and quadrupole--quadrupole
                 polarizability",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "8",
  pages =        "1583--1591",
  month =        jun,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21502",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:26 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "10 Mar 2010",
}

@Article{Xiong:2010:CDF,
  author =       "Ying Xiong and Junjun Liu and Guang-Fu Yang and
                 Chang-Guo Zhan",
  title =        "Computational determination of fundamental pathway and
                 activation barriers for acetohydroxyacid
                 synthase-catalyzed condensation reactions of $ \alpha
                 $-keto acids",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "8",
  pages =        "1592--1602",
  month =        jun,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21356",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:26 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 Jun 2009",
}

@Article{Sanchez-Garcia:2010:QMS,
  author =       "Elsa Sanchez-Garcia and Markus Doerr and Walter
                 Thiel",
  title =        "{QM\slash MM} study of the absorption spectra of
                 {DsRed.M1} chromophores",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "8",
  pages =        "1603--1612",
  month =        jun,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21443",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:26 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "14 Dec 2009",
}

@Article{Wessel:2010:FPS,
  author =       "Michael Wessel and Richard Dronskowski",
  title =        "A first-principles study on the existence and
                 structures of the lighter alkaline-earth pernitrides",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "8",
  pages =        "1613--1617",
  month =        jun,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21444",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:26 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "15 Jan 2010",
}

@Article{Pang:2010:SOS,
  author =       "Xian-Yong Pang and Bin Xing and Li-Qin Xue and
                 Gui-Chang Wang",
  title =        "Selective oxidation of styrene on an oxygen-adsorbed
                 {Cu(111)}: a comparison with {Au(111)}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "8",
  pages =        "1618--1624",
  month =        jun,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21445",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:26 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "16 Dec 2009",
}

@Article{Bond:2010:FOS,
  author =       "Stephen D. Bond and Jehanzeb Hameed Chaudhry and Eric
                 C. Cyr and Luke N. Olson",
  title =        "A first-order system least-squares finite element
                 method for the {Poisson--Boltzmann} equation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "8",
  pages =        "1625--1635",
  month =        jun,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21446",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:26 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "11 Nov 2009",
}

@Article{Schmid:2010:GSS,
  author =       "Nathan Schmid and Mathias B{\"o}tschi and Wilfred F.
                 {Van Gunsteren}",
  title =        "A {GPU} solvent--solvent interaction calculation
                 accelerator for biomolecular simulations using the
                 {GROMOS} software",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "8",
  pages =        "1636--1643",
  month =        jun,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21447",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:26 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Feb 2010",
}

@Article{Maciejczyk:2010:CGM,
  author =       "Maciej Maciejczyk and Aleksandar Spasic and Adam Liwo
                 and Harold A. Scheraga",
  title =        "Coarse-grained model of nucleic acid bases",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "8",
  pages =        "1644--1655",
  month =        jun,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21448",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:26 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "17 Dec 2009",
}

@Article{Wadnerkar:2010:HUC,
  author =       "Nitin Wadnerkar and Vijayanand Kalamse and Ajay
                 Chaudhari",
  title =        "Hydrogen uptake capacity of {C$_2$H$_4$Sc} and its
                 ions: a density functional study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "8",
  pages =        "1656--1661",
  month =        jun,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21449",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:26 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "15 Jan 2010",
}

@Article{Li:2010:NUH,
  author =       "Qing-Zhong Li and Xu Dong and Bo Jing and Wen-Zuo Li
                 and Jian-Bo Cheng and Bao-An Gong and Zhi-Wu Yu",
  title =        "A new unconventional halogen bond
                 {C\bond{}X\dottedbond{}H\bond{}M} between {HCCX (X = Cl
                 and Br)} and {HMH (M = Be and Mg)}: an ab initio
                 study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "8",
  pages =        "1662--1669",
  month =        jun,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21451",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:26 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "16 Dec 2009",
}

@Article{Cilpa:2010:AIC,
  author =       "G. Cilpa and M. T. Hyv{\"o}nen and A. Koivuniemi and
                 M.-L. Riekkola",
  title =        "Atomistic insight into chondroitin-6-sulfate
                 glycosaminoglycan chain through quantum mechanics
                 calculations and molecular dynamics simulation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "8",
  pages =        "1670--1680",
  month =        jun,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21453",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:26 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 Jan 2010",
}

@Article{Liu:2010:TDT,
  author =       "J. W. Liu and Z. F. Liu",
  title =        "Thermal dissociation of tripropylamine as the first
                 step in the growth of carbon nanotubes inside
                 {AlPO$_4$-5} channels",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "8",
  pages =        "1681--1688",
  month =        jun,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21454",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:26 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Jan 2010",
}

@Article{Wang:2010:ALF,
  author =       "Jun Wang and Ray Luo",
  title =        "Assessment of linear finite-difference
                 {Poisson--Boltzmann} solvers",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "8",
  pages =        "1689--1698",
  month =        jun,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21456",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:26 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "8 Jan 2010",
}

@Article{Takeuchi:2010:GMG,
  author =       "Hiroshi Takeuchi",
  title =        "Global minimum geometries of acetylene clusters
                 {(HCCH)$_n$} with $ n \leq 55 $ obtained by a heuristic
                 method combined with geometrical perturbations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "8",
  pages =        "1699--1706",
  month =        jun,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21457",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:26 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Feb 2010",
}

@Article{Georgieva:2010:QCM,
  author =       "Polina Georgieva and Fahmi Himo",
  title =        "Quantum chemical modeling of enzymatic reactions: the
                 case of histone lysine methyltransferase",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "8",
  pages =        "1707--1714",
  month =        jun,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21458",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:26 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "15 Jan 2010",
}

@Article{Gan:2010:NFH,
  author =       "Li-Hua Gan and Jian-Qiang Zhao and Qun Hui",
  title =        "Nonclassical fullerenes with a heptagon violating the
                 pentagon adjacency penalty rule",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "8",
  pages =        "1715--1721",
  month =        jun,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21459",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:26 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "15 Jan 2010",
}

@Article{Puranen:2010:ACD,
  author =       "J. Santeri Puranen and Mikko J. Vainio and Mark S.
                 Johnson",
  title =        "Accurate conformation-dependent molecular
                 electrostatic potentials for high-throughput in silico
                 drug discovery",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "8",
  pages =        "1722--1732",
  month =        jun,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21460",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:26 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "17 Dec 2009",
}

@Article{Makowski:2010:DEC,
  author =       "Marcin Makowski and Jacek Korchowiec and Feng Long Gu
                 and Yuriko Aoki",
  title =        "Describing electron correlation effects in the
                 framework of the elongation method ---
                 {Elongation-MP2}: Formalism, implementation and
                 efficiency",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "8",
  pages =        "1733--1740",
  month =        jun,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21462",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:26 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "17 Dec 2009",
}

@Article{Preat:2010:PTP,
  author =       "Julien Preat and Francisco Rodr{\'\i}guez-Ropero and
                 Juan Torras and Oscar Bertran and David Zanuy and
                 Carlos Alem{\'a}n",
  title =        "Parameterization of the torsional potential for
                 calix[4]arene-substituted poly(thiophene)s",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "8",
  pages =        "1741--1751",
  month =        jun,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21463",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:26 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "17 Dec 2009",
}

@Article{Lei:2010:NIM,
  author =       "Yibo Lei and Bingbing Suo and Yusheng Dou and Yubin
                 Wang and Zhenyi Wen",
  title =        "New implementations of {MRCI} in semiempirical
                 frameworks",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "8",
  pages =        "1752--1758",
  month =        jun,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21464",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:26 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 Jan 2010",
}

@Article{Li:2010:TDS,
  author =       "Guang-Yue Li and Guang-Jiu Zhao and Yu-Hui Liu and
                 Ke-Li Han and Guo-Zhong He",
  title =        "{TD--DFT} study on the sensing mechanism of a
                 fluorescent chemosensor for fluoride: {Excited}-state
                 proton transfer",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "8",
  pages =        "1759--1765",
  month =        jun,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21466",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:26 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "15 Jan 2010",
}

@Article{Chen:2010:PIB,
  author =       "Lei Chen and Ziliang Qian and Kaiyan Fen and Yudong
                 Cai",
  title =        "Prediction of interactiveness between small molecules
                 and enzymes by combining gene ontology and compound
                 similarity",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "8",
  pages =        "1766--1776",
  month =        jun,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21467",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:26 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 Dec 2009",
}

@Article{Ferrari:2010:IPS,
  author =       "Anna Maria Ferrari and Bartolomeo Civalleri and
                 Roberto Dovesi",
  title =        "Ab initio periodic study of the conformational
                 behavior of glycine helical homopeptides",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "8",
  pages =        "1777--1784",
  month =        jun,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21468",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:26 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Jan 2010",
}

@Article{Kritayakornupong:2010:IQM,
  author =       "Chinapong Kritayakornupong and Viwat Vchirawongkwin
                 and Bernd M. Rode",
  title =        "An ab initio quantum mechanical charge field molecular
                 dynamics simulation of a dilute aqueous {HCl}
                 solution",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "8",
  pages =        "1785--1792",
  month =        jun,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21469",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:26 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "17 Dec 2009",
}

@Article{Schwarz:2010:BRP,
  author =       "W. H. Eugen Schwarz",
  title =        "Book review: {{\booktitle{The Periodic Table: Its
                 Story and Its Significance}}, by Eric R. Scerri,
                 ISBN-13: 978-0-19-530573-9}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "8",
  pages =        "1793--1794",
  month =        jun,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21518",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:26 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "10 Mar 2010",
}

@Article{Song:2010:HMP,
  author =       "Weiyu Song and Jing Wang and Jian Meng and Zhijian
                 Wu",
  title =        "Half metallic properties of {LaSrVMoO$_6$}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "9",
  pages =        "1795--1798",
  day =          "15",
  month =        jul,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21499",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:26 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "20 Mar 2010",
}

@Article{Grudinin:2010:PMM,
  author =       "Sergei Grudinin and Stephane Redon",
  title =        "Practical modeling of molecular systems with
                 symmetries",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "9",
  pages =        "1799--1814",
  day =          "15",
  month =        jul,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21434",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:26 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "10 Mar 2010",
}

@Article{Giri:2010:BAS,
  author =       "Santanab Giri and Debesh Ranjan Roy and Soma Duley and
                 Arindam Chakraborty and Ramakrishnan Parthasarathi and
                 Munusamy Elango and Ramadoss Vijayaraj and Venkatesan
                 Subramanian and Rafael Islas and Gabriel Merino and
                 Pratim Kumar Chattaraj",
  title =        "Bonding, aromaticity, and structure of trigonal
                 dianion metal clusters",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "9",
  pages =        "1815--1821",
  day =          "15",
  month =        jul,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21452",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:26 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "17 Nov 2009",
}

@Article{Ai:2010:IBF,
  author =       "Chunzhi Ai and Yan Li and Yonghua Wang and Wei Li and
                 Peipei Dong and Guangbo Ge and Ling Yang",
  title =        "Investigation of binding features: {Effects} on the
                 interaction between {CYP2A6} and inhibitors",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "9",
  pages =        "1822--1831",
  day =          "15",
  month =        jul,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21455",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:26 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 Mar 2010",
}

@Article{Randic:2010:NGD,
  author =       "Milan Randi{\'c} and Toma{\v{z}} Pisanski and Marjana
                 Novi{\v{c}} and Dejan Plav{\v{s}}i{\'c}",
  title =        "Novel graph distance matrix",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "9",
  pages =        "1832--1841",
  day =          "15",
  month =        jul,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21461",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:26 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "17 Mar 2010",
}

@Article{Martorell:2010:FPS,
  author =       "Benjam{\'\i} Martorell and Anna Clotet and Jordi
                 Fraxedas",
  title =        "A first principle study of the structural, vibrational
                 and electronic properties of tetrathiafulvalene
                 adsorbed on {Ag(110)} and {Au(110)} surfaces",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "9",
  pages =        "1842--1852",
  day =          "15",
  month =        jul,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21465",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:26 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "17 Dec 2009",
}

@Article{Lankau:2010:MSE,
  author =       "Timm Lankau and Chin-Hui Yu",
  title =        "A model study of the efficiency of the {Asp--His--Ser}
                 triad",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "9",
  pages =        "1853--1859",
  day =          "15",
  month =        jul,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21470",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:26 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "15 Jan 2010",
}

@Article{Muller:2010:CCR,
  author =       "Richard P. Muller and Ann E. Mattsson and Curtis L.
                 Janssen",
  title =        "Calculation of chemical reaction energies using the
                 {AM05} density functional",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "9",
  pages =        "1860--1863",
  day =          "15",
  month =        jul,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21472",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:26 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 Jan 2010",
}

@Article{Project:2010:FFD,
  author =       "Elad Project and Esther Nachliel and Menachem Gutman",
  title =        "Force field-dependant structural divergence revealed
                 during long time simulations of {Calbindin} d9k",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "9",
  pages =        "1864--1872",
  day =          "15",
  month =        jul,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21473",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:26 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 Dec 2009",
}

@Article{Pesonen:2010:PCI,
  author =       "Janne Pesonen and Krister O. E. Henriksson",
  title =        "Polymer conformations in internal (polyspherical)
                 coordinates",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "9",
  pages =        "1873--1881",
  day =          "15",
  month =        jul,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21474",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:26 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "15 Jan 2010",
}

@Article{Henriksson:2010:PDT,
  author =       "Krister O. E. Henriksson and Janne Pesonen",
  title =        "Polymer dynamics in torsion space",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "9",
  pages =        "1882--1888",
  day =          "15",
  month =        jul,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21475",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:26 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Jan 2010",
}

@Article{Affentranger:2010:PFC,
  author =       "Roman Affentranger and Xavier Daura",
  title =        "Polypeptide folding on a conformational-space network:
                 {Dependence} of network topology on the structural
                 discretization procedure",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "9",
  pages =        "1889--1903",
  day =          "15",
  month =        jul,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21476",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:26 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "15 Jan 2010",
}

@Article{Zhao:2010:PSM,
  author =       "Erjun Zhao and Jinping Wang and Jian Meng and Zhijian
                 Wu",
  title =        "Phase stability and mechanical properties of rhenium
                 borides by first-principles calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "9",
  pages =        "1904--1910",
  day =          "15",
  month =        jul,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21477",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:26 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "13 Jan 2010",
}

@Article{Fuhrmann:2010:NLG,
  author =       "Jan Fuhrmann and Alexander Rurainski and Hans-Peter
                 Lenhof and Dirk Neumann",
  title =        "A new {Lamarckian} genetic algorithm for flexible
                 ligand-receptor docking",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "9",
  pages =        "1911--1918",
  day =          "15",
  month =        jul,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21478",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:26 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "15 Jan 2010",
}

@Article{Geppert:2010:PPD,
  author =       "Tim Geppert and Ewgenij Proschak and Gisbert
                 Schneider",
  title =        "Protein-protein docking by shape-complementarity and
                 property matching",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "9",
  pages =        "1919--1928",
  day =          "15",
  month =        jul,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21479",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:26 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 Jan 2010",
}

@Article{Noy:2010:FPP,
  author =       "Efrat Noy and Amiram Goldblum",
  title =        "Flexible protein-protein docking based on {Best-First}
                 search algorithm",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "9",
  pages =        "1929--1943",
  day =          "15",
  month =        jul,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21480",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:26 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 Jan 2010",
}

@Article{Poolmee:2010:IES,
  author =       "Potjaman Poolmee and Supa Hannongbua",
  title =        "Investigation of excited-state properties of
                 fluorene--thiophene oligomers by the {SAC--CI}
                 theoretical approach",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "10",
  pages =        "1945--1955",
  day =          "30",
  month =        jul,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21490",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:27 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Feb 2010",
}

@Article{Wu:2010:SAG,
  author =       "Jingheng Wu and Juan Mei and Sixiang Wen and Siyan
                 Liao and Jincan Chen and Yong Shen",
  title =        "A self-adaptive genetic algorithm-artificial neural
                 network algorithm with leave-one-out cross validation
                 for descriptor selection in {QSAR} study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "10",
  pages =        "1956--1968",
  day =          "30",
  month =        jul,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21471",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:27 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "13 Apr 2010",
}

@Article{Tsalavoutis:2010:DFI,
  author =       "John T. Tsalavoutis and Michael P. Sigalas",
  title =        "Density functional investigation and bonding analysis
                 of pentacoordinated iron complexes with mixed cyano and
                 carbonyl ligands",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "10",
  pages =        "1969--1978",
  day =          "30",
  month =        jul,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21481",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:27 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 Jan 2010",
}

@Article{Pongsai:2010:CMM,
  author =       "Suchaya Pongsai",
  title =        "Combination of the {Metropolis Monte Carlo} and
                 {Lattice Statics} method for geometry optimization of
                 {H-(Al)-ZSM-5}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "10",
  pages =        "1979--1985",
  day =          "30",
  month =        jul,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21482",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:27 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "2 Feb 2010",
}

@Article{daSilva:2010:DSF,
  author =       "J{\'u}lio C. S. da Silva and Roberta P. Dias and
                 Wagner B. de Almeida and Willian R. Rocha",
  title =        "{DFT} study of the full catalytic cycle for the
                 propene hydroformylation catalyzed by a
                 heterobimetallic {HPt(SnCl$_3$ )(PH$_3$ )$_2$} model
                 catalyst",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "10",
  pages =        "1986--2000",
  day =          "30",
  month =        jul,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21483",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:27 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "15 Jan 2010",
}

@Article{Seal:2010:CRG,
  author =       "Prasenjit Seal",
  title =        "Carbondioxide rare-gas systems: {Sensitivity} of basis
                 sets and double-hybrid density functionals",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "10",
  pages =        "2001--2007",
  day =          "30",
  month =        jul,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21484",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:27 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "15 Jan 2010",
}

@Article{Brown:2010:MMP,
  author =       "Philip Brown and Christopher J. Woods and Simon
                 McIntosh-Smith and Frederick R. Manby",
  title =        "A massively multicore parallelization of the
                 {Kohn--Sham} energy gradients",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "10",
  pages =        "2008--2013",
  day =          "30",
  month =        jul,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21485",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:27 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Feb 2010",
}

@Article{Li:2010:MLS,
  author =       "Huameng Li and Chenglong Li",
  title =        "Multiple ligand simultaneous docking: {Orchestrated}
                 dancing of ligands in binding sites of protein",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "10",
  pages =        "2014--2022",
  day =          "30",
  month =        jul,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21486",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:27 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "17 Feb 2010",
}

@Article{Niu:2010:RMM,
  author =       "Cui-Yu Niu and Jiao Jiao and Bin Xing and Gui-Chang
                 Wang and Xian-He Bu",
  title =        "Reaction mechanism of methanol decomposition on
                 {Pt}-based model catalysts: a theoretical study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "10",
  pages =        "2023--2037",
  day =          "30",
  month =        jul,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21487",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:27 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "15 Jan 2010",
}

@Article{Qu:2010:DAT,
  author =       "Zheng-Wang Qu and Hui Zhu",
  title =        "Do anionic titanium dioxide nano-clusters reach bulk
                 band gap? {A} density functional theory study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "10",
  pages =        "2038--2045",
  day =          "30",
  month =        jul,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21488",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:27 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "10 Mar 2010",
}

@Article{Pasalic:2010:TSH,
  author =       "Hasan Pa{\v{s}}ali{\'c} and Ad{\'e}lia J. A. Aquino
                 and Daniel Tunega and Georg Haberhauer and Martin H.
                 Gerzabek and Herbert C. Georg and Tatiane F. Moraes and
                 Kaline Coutinho and Sylvio Canuto and Hans Lischka",
  title =        "Thermodynamic stability of hydrogen-bonded systems in
                 polar and nonpolar environments",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "10",
  pages =        "2046--2055",
  day =          "30",
  month =        jul,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21491",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:27 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Feb 2010",
}

@Article{Yin:2010:TDD,
  author =       "Shu-Hui Yin and Yufang Liu and Wei Zhang and Ming-Xing
                 Guo and Peng Song",
  title =        "Time-dependent density functional theory study on the
                 hydrogen bonding-induced twisted intramolecular
                 charge-transfer excited states of 2-(4'-{$N$},
                 {$N$}-dimethylaminophenyl)imidazo[4,5-b]pyridine",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "10",
  pages =        "2056--2062",
  day =          "30",
  month =        jul,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21492",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:27 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Feb 2010",
}

@Article{Zhu:2010:EES,
  author =       "Xiao Zhu and Peter Koenig and Michael Hoffmann and
                 Arun Yethiraj and Qiang Cui",
  title =        "Establishing effective simulation protocols for $
                 \beta $- and $ \alpha $ \slash $ \beta $-peptides.
                 {III}. {Molecular} mechanical model for acyclic $ \beta
                 $-amino acids",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "10",
  pages =        "2063--2077",
  day =          "30",
  month =        jul,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21493",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:27 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 Feb 2010",
}

@Article{Nemeth:2010:CIC,
  author =       "K{\'a}roly N{\'e}meth and Matt Challacombe and Michel
                 {Van Veenendaal}",
  title =        "The choice of internal coordinates in complex chemical
                 systems",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "10",
  pages =        "2078--2086",
  day =          "30",
  month =        jul,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21494",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:27 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 Jan 2010",
}

@Article{Schnupf:2010:PDM,
  author =       "Udo Schnupf and J. L. Willett and Frank A. Momany",
  title =        "27 ps {DFT} molecular dynamics simulation of $ \alpha
                 $-maltose: a reduced basis set study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "11",
  pages =        "2087--2097",
  month =        aug,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21495",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:27 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Feb 2010",
}

@Article{Gong:2010:IMS,
  author =       "Li-Dong Gong and Zhong-Zhi Yang",
  title =        "Investigation of the molecular surface area and
                 volume: {Defined} and calculated by the molecular face
                 theory",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "11",
  pages =        "2098--2108",
  month =        aug,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21496",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:27 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "10 Mar 2010",
}

@Article{Li:2010:EPF,
  author =       "Xun Li and Yan Li and Tiejun Cheng and Zhihai Liu and
                 Renxiao Wang",
  title =        "Evaluation of the performance of four molecular
                 docking programs on a diverse set of protein-ligand
                 complexes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "11",
  pages =        "2109--2125",
  month =        aug,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21498",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:27 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Feb 2010",
}

@Article{Yu:2010:RPC,
  author =       "Jia-Feng Yu and Xiao Sun",
  title =        "Reannotation of protein-coding genes based on an
                 improved graphical representation of {DNA} sequence",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "11",
  pages =        "2126--2135",
  month =        aug,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21500",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:27 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 Feb 2010",
}

@Article{He:2010:GRP,
  author =       "Ping-An He and Yan-Ping Zhang and Yu-Hua Yao and Yi-Fa
                 Tang and Xu-Ying Nan",
  title =        "The graphical representation of protein sequences
                 based on the physicochemical properties and its
                 applications",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "11",
  pages =        "2136--2142",
  month =        aug,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21501",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:27 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "11 Mar 2010",
}

@Article{Zheng:2010:MDM,
  author =       "Xiaoyan Zheng and Xueye Wang and Keqi Shen and
                 Nuanqing Wang and Yueming Peng",
  title =        "Molecular design of a ``molecular syringe'' mimic for
                 metal cations using a 1,3-alternate calix[4]arene
                 cavity",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "11",
  pages =        "2143--2156",
  month =        aug,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21503",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:27 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 Feb 2010",
}

@Article{Wang:2010:TDD,
  author =       "Rui Wang and Ce Hao and Peng Li and Ning-Ning Wei and
                 Jingwen Chen and Jieshan Qiu",
  title =        "Time-dependent density functional theory study on the
                 electronic excited-state hydrogen-bonding dynamics of
                 4-aminophthalimide {(4AP)} in aqueous solution: {4AP}
                 and {4AP--(H$_2$O)$_{1, 2}$} clusters",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "11",
  pages =        "2157--2163",
  month =        aug,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21504",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:27 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "10 Mar 2010",
}

@Article{Hu:2010:GDM,
  author =       "Xiangqian Hu and Hao Hu and David N. Beratan and
                 Weitao Yang",
  title =        "A gradient-directed {Monte Carlo} approach for protein
                 design",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "11",
  pages =        "2164--2168",
  month =        aug,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21506",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:27 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 Feb 2010",
}

@Article{Wolf:2010:GEI,
  author =       "Maarten G. Wolf and Martin Hoefling and Camilo
                 Aponte-Santamar{\'\i}a and Helmut Grubm{\"u}ller and
                 Gerrit Groenhof",
  title =        "{{\tt g\_membed}}: {Efficient} insertion of a membrane
                 protein into an equilibrated lipid bilayer with minimal
                 perturbation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "11",
  pages =        "2169--2174",
  month =        aug,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21507",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:27 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  note =         "See erratum \cite{Wolf:2016:ECG}.",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 Mar 2010",
}

@Article{Ito:2010:SFC,
  author =       "Yuko Ito and Mitsunori Ikeguchi",
  title =        "Structural fluctuation and concerted motions in
                 {F$_1$-ATPase}: a molecular dynamics study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "11",
  pages =        "2175--2185",
  month =        aug,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21508",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:27 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 Mar 2010",
}

@Article{Hongo:2010:RNG,
  author =       "Kenta Hongo and Ryo Maezono and Kenichi Miura",
  title =        "Random number generators tested on quantum {Monte
                 Carlo} simulations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "11",
  pages =        "2186--2194",
  month =        aug,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21509",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:27 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 Mar 2010",
}

@Article{Carbo-Dorca:2010:CQSa,
  author =       "Ramon Carb{\'o}-Dorca and Luz Dary Mercado",
  title =        "Commentaries on quantum similarity (1): {Density}
                 gradient quantum similarity",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "11",
  pages =        "2195--2212",
  month =        aug,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21510",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:27 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 Mar 2010",
}

@Article{Kaminsky:2010:CBS,
  author =       "Jakub Kaminsk{\'y} and Ivan Raich and Kate{\v{r}}ina
                 Tom{\v{c}}{\'a}kov{\'a} and Petr Bou{\v{r}}",
  title =        "Conformational behavior of simple furanosides studied
                 by optical rotation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "11",
  pages =        "2213--2224",
  month =        aug,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21511",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:27 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 Feb 2010",
}

@Article{Muta:2010:ASF,
  author =       "Hajime Muta and Noriaki Hirayama",
  title =        "Alpha sphere filter method: Application of
                 pseudomolecular descriptors in virtual screening of
                 {$2$D} chemical structures",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "11",
  pages =        "2225--2232",
  month =        aug,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21517",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:27 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "25 Mar 2010",
}

@Article{Tan:2010:TIE,
  author =       "Bisheng Tan and Rufang Peng and Hongbo Li and Bo Jin
                 and Shijin Chu and Xinping Long",
  title =        "Theoretical investigation of an energetic fullerene
                 derivative",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "12",
  pages =        "2233--2237",
  month =        sep,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21489",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:27 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "25 May 2010",
}

@Article{Wu:2010:TSC,
  author =       "Xian-Hui Wu and Guo-Lin Zou and Jun-Min Quan and
                 Yun-Dong Wu",
  title =        "A theoretical study on the catalytic mechanism of
                 {Mus} musculus adenosine deaminase",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "12",
  pages =        "2238--2247",
  month =        sep,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21513",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:27 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "6 May 2010",
}

@Article{Wu:2010:MND,
  author =       "Yong Wu and Lu Jin and Ying Xue and Ik-Mo Lee and Chan
                 Kyung Kim",
  title =        "Mechanisms of norbornadiene dimerization to {Binor-S}
                 using cationic {Co$^I$}, {Rh$^I$}, and {Ir$^I$}
                 catalysts",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "12",
  pages =        "2248--2257",
  month =        sep,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21514",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:27 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 Feb 2010",
}

@Article{Lai:2010:CSC,
  author =       "Chin-Hung Lai and Pi-Tai Chou",
  title =        "A computational study on the capability of
                 borane-cyclic boryl anion adducts to act as hydrogen
                 atom donors",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "12",
  pages =        "2258--2262",
  month =        sep,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21515",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:27 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 Mar 2010",
}

@Article{Jia:2010:CSM,
  author =       "Xiu-Juan Jia and You-Jun Liu and Jing-Yu Sun and Hao
                 Sun and Fang Wang and Zhong-Min Su and Xiu-Mei Pan and
                 Rong-Shun Wang",
  title =        "Computational studies on the mechanism and kinetics of
                 {Cl} reaction with {C$_2$H$_5$I}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "12",
  pages =        "2263--2272",
  month =        sep,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21516",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:27 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "13 May 2010",
}

@Article{Bezugly:2010:ELIb,
  author =       "Viktor Bezugly and Pawel Wielgus and Miroslav Kohout
                 and Frank R. Wagner",
  title =        "Electron localizability indicators {ELI--D} and {ELIA}
                 for highly correlated wavefunctions of homonuclear
                 dimers. {II}. {N$_2$}, {O$_2$}, {F$_2$}, and {Ne$_2$}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "12",
  pages =        "2273--2285",
  month =        sep,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21519",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:27 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "25 Mar 2010",
}

@Article{Fias:2010:MDI,
  author =       "Stijn Fias and Sofie {Van Damme} and Patrick
                 Bultinck",
  title =        "Multidimensionality of delocalization indices and
                 nucleus-independent chemical shifts in polycyclic
                 aromatic hydrocarbons {II}: {Proof} of further
                 nonlocality",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "12",
  pages =        "2286--2293",
  month =        sep,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21520",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:27 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "16 Apr 2010",
}

@Article{Oncak:2010:TSM,
  author =       "Milan On{\v{c}}{\'a}k and Detlef Schr{\"o}der and Petr
                 Slav{\'\i}{\v{c}}ek",
  title =        "Theoretical study of the microhydration of mononuclear
                 and dinuclear {uranium(VI)} species derived from
                 solvolysis of uranyl nitrate in water",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "12",
  pages =        "2294--2306",
  month =        sep,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21521",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:27 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "25 Mar 2010",
}

@Article{Waldher:2010:FCF,
  author =       "Benjamin Waldher and Jadwiga Kuta and Samuel Chen and
                 Neil Henson and Aurora E. Clark",
  title =        "{ForceFit}: a code to fit classical force fields to
                 quantum mechanical potential energy surfaces",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "12",
  pages =        "2307--2316",
  month =        sep,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21523",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:27 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "25 Mar 2010",
}

@Article{Ishida:2010:BMH,
  author =       "Hisashi Ishida",
  title =        "Branch migration of {Holliday} junction in {RuvA}
                 tetramer complex studied by umbrella sampling
                 simulation using a path-search algorithm",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "12",
  pages =        "2317--2329",
  month =        sep,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21525",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:27 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "16 Apr 2010",
}

@Article{Zhu:2010:PEF,
  author =       "Xiao Zhu and Alexander D. {Mackerell Jr.}",
  title =        "Polarizable empirical force field for
                 sulfur-containing compounds based on the classical
                 {Drude} oscillator model",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "12",
  pages =        "2330--2341",
  month =        sep,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21527",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:27 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "20 Apr 2010",
}

@Article{Nagar:2010:MDI,
  author =       "Shuchi Nagar and Achintya Saha",
  title =        "Modeling of diarylalkyl-imidazole and
                 diarylalkyl-triazole derivatives as potent aromatase
                 inhibitors for treatment of hormone-dependent cancer",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "12",
  pages =        "2342--2353",
  month =        sep,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21528",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:27 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "25 Mar 2010",
}

@Article{Zare-shahabadi:2010:AAC,
  author =       "Vali Zare-shahabadi and Fatemeh Abbasitabar",
  title =        "Application of ant colony optimization in development
                 of models for prediction of anti-{HIV-1} activity of
                 {HEPT} derivatives",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "12",
  pages =        "2354--2362",
  month =        sep,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21529",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:27 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "16 Apr 2010",
}

@Article{Tao:2010:TAO,
  author =       "Peng Tao and H. Bernhard Schlegel",
  title =        "A toolkit to assist {ONIOM} calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "12",
  pages =        "2363--2369",
  month =        sep,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21524",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:27 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "25 Mar 2010",
}

@Article{Salehzadeh:2010:TSS,
  author =       "Sadegh Salehzadeh and Mehdi Bayat",
  title =        "Theoretical studies on the structure and protonation
                 of {Cu(II)} complexes of a series of tripodal aliphatic
                 tetraamines: {Good} correlations with the experimental
                 data",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "13",
  pages =        "2371--2380",
  month =        oct,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21530",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:28 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "25 Mar 2010",
}

@Article{Umeda:2010:PFM,
  author =       "Hiroaki Umeda and Yuichi Inadomi and Toshio Watanabe
                 and Toru Yagi and Takayoshi Ishimoto and Tsutomu
                 Ikegami and Hiroto Tadano and Tetsuya Sakurai and Umpei
                 Nagashima",
  title =        "Parallel {Fock} matrix construction with distributed
                 shared memory model for the {FMO--MO} method",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "13",
  pages =        "2381--2388",
  month =        oct,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21531",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:28 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "16 Apr 2010",
}

@Article{Casanova:2010:SME,
  author =       "David Casanova and Pere Alemany and Santiago Alvarez",
  title =        "Symmetry measures of the electron density",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "13",
  pages =        "2389--2404",
  month =        oct,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21532",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:28 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "21 Apr 2010",
}

@Article{Rahalkar:2010:MTA,
  author =       "Anuja P. Rahalkar and Michio Katouda and Shridhar R.
                 Gadre and Shigeru Nagase",
  title =        "Molecular tailoring approach in conjunction with {MP2}
                 and {Ri-MP2} codes: a comparison with fragment
                 molecular orbital method",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "13",
  pages =        "2405--2418",
  month =        oct,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21533",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:28 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "16 Apr 2010",
}

@Article{Lin:2010:UOS,
  author =       "Zhixiong Lin and Haiyan Liu and Wilfred F. van
                 Gunsteren",
  title =        "Using one-step perturbation to predict the effect of
                 changing force-field parameters on the simulated
                 folding equilibrium of a $ \beta $-peptide in
                 solution",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "13",
  pages =        "2419--2427",
  month =        oct,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21534",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:28 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "16 Apr 2010",
}

@Article{Scott:2010:SLD,
  author =       "Gregory Scott and Martin Gruebele",
  title =        "Solving the low dimensional {Smoluchowski} equation
                 with a singular value basis set",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "13",
  pages =        "2428--2433",
  month =        oct,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21535",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:28 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "16 Apr 2010",
}

@Article{Grauffel:2010:FFP,
  author =       "C{\'e}dric Grauffel and Roland H. Stote and Annick
                 Dejaegere",
  title =        "Force field parameters for the simulation of modified
                 histone tails",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "13",
  pages =        "2434--2451",
  month =        oct,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21536",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:28 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "16 Apr 2010",
}

@Article{Carbo-Dorca:2010:CQSb,
  author =       "R. Carb{\'o}-Dorca and E. Besal{\'u}",
  title =        "Communications on quantum similarity (2): a geometric
                 discussion on holographic electron density theorem and
                 confined quantum similarity measures",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "13",
  pages =        "2452--2462",
  month =        oct,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21537",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:28 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "21 Apr 2010",
}

@Article{Venkatesan:2010:MDS,
  author =       "Santhosh Kannan Venkatesan and Anil Kumar Shukla and
                 Vikash Kumar Dubey",
  title =        "Molecular docking studies of selected tricyclic and
                 quinone derivatives on trypanothione reductase of
                 {Leishmania} infantum",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "13",
  pages =        "2463--2475",
  month =        oct,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21538",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:28 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "25 Mar 2010",
}

@Article{Kalita:2010:ACO,
  author =       "Bulumoni Kalita and Ramesh C. Deka",
  title =        "Adsorption of {CO} on oxygen preadsorbed neutral and
                 charged gas phase {Pd$_4$} clusters: a density
                 functional study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "13",
  pages =        "2476--2482",
  month =        oct,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21541",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:28 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "21 Apr 2010",
}

@Article{Yang:2010:TSF,
  author =       "Kiyull Yang and Young Hee Park and Soo Gyeong Cho and
                 Hai Whang Lee and Chan Kyung Kim and Hyun-Joo Koo",
  title =        "Theoretical studies on the formation mechanism and
                 explosive performance of nitro-substituted
                 1,3,5-triazines",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "13",
  pages =        "2483--2492",
  month =        oct,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21542",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:28 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "21 Apr 2010",
}

@Article{Gonzalez-Navarrete:2010:DFT,
  author =       "P. Gonz{\'a}lez-Navarrete and L. Gracia and M.
                 Calatayud and J. Andr{\'e}S",
  title =        "Density functional theory study of the oxidation of
                 methanol to formaldehyde on a hydrated vanadia
                 cluster",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "13",
  pages =        "2493--2501",
  month =        oct,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21543",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:28 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "6 May 2010",
}

@Article{Jiang:2010:INA,
  author =       "Xuewei Jiang and Changjun Chen and Yi Xiao",
  title =        "Improvements of network approach for analysis of the
                 folding free-energy surface of peptides and proteins",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "13",
  pages =        "2502--2509",
  month =        oct,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21544",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:28 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 May 2010",
}

@Article{Aguilar-Mogas:2010:IAB,
  author =       "Antoni Aguilar-Mogas and Xavier Gim{\'e}nez and Josep
                 Maria Bofill",
  title =        "Implementation of an algorithm based on the
                 {Runge--Kutta--Fehlberg} technique and the potential
                 energy as a reaction coordinate to locate intrinsic
                 reaction paths",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "13",
  pages =        "2510--2525",
  month =        oct,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21539",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:28 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "13 May 2010",
}

@Article{Quapp:2010:CNE,
  author =       "Wolfgang Quapp and Josep Maria Bofill",
  title =        "A comment to the nudged elastic band method",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "13",
  pages =        "2526--2531",
  month =        oct,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21540",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:28 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "21 Apr 2010",
}

@Article{Liu:2010:RIC,
  author =       "Haiying Liu and Xiaohua Chen and Yuxiang Bu",
  title =        "Redox-induced configuration conversion for
                 thioacetamide dimer can function as a molecular
                 switch",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "14",
  pages =        "2533--2539",
  day =          "15",
  month =        nov,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21512",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:28 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 Mar 2010",
}

@Article{Feng:2010:SDP,
  author =       "Jianwen A. Feng and Garland R. Marshall",
  title =        "{SKATE}: a docking program that decouples systematic
                 sampling from scoring",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "14",
  pages =        "2540--2554",
  day =          "15",
  month =        nov,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21545",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:28 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "14 May 2010",
}

@Article{Berski:2010:IQC,
  author =       "Slawomir Berski and Zdzislaw Latajka and Agnieszka J.
                 Gordon",
  title =        "Ab initio and {Quantum Chemical Topology} studies on
                 the isomerization of {HONO} to {HNO$_2$}. {Effect} of
                 the basis set in {QCT}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "14",
  pages =        "2555--2567",
  day =          "15",
  month =        nov,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21547",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:28 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "13 May 2010",
}

@Article{Gotz:2010:MEE,
  author =       "Kathrin G{\"o}tz and Florian Meier and Carlo Gatti and
                 Asbj{\"o}rn M. Burow and Marek Sierka and Joachim Sauer
                 and Martin Kaupp",
  title =        "Modeling environmental effects on charge density
                 distributions in polar organometallics: {Validation} of
                 embedded cluster models for the methyl lithium
                 crystal",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "14",
  pages =        "2568--2576",
  day =          "15",
  month =        nov,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21548",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:28 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "14 May 2010",
}

@Article{Qian:2010:CCP,
  author =       "Jianguo Qian and Fuji Zhang",
  title =        "Counting the cyclocized polyphenacenes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "14",
  pages =        "2577--2584",
  day =          "15",
  month =        nov,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21549",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:28 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "17 May 2010",
}

@Article{Liu:2010:APE,
  author =       "Cun-Xi Liu and Hai-Xia Wang and Ze-Rong Li and
                 Chong-Wen Zhou and Han-Bing Rao and Xiang-Yuan Li",
  title =        "Accurate prediction of enthalpies of formation for a
                 large set of organic compounds",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "14",
  pages =        "2585--2592",
  day =          "15",
  month =        nov,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21550",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:28 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "6 May 2010",
}

@Article{Larsson:2010:HPP,
  author =       "Per Larsson and Erik Lindahl",
  title =        "A high-performance parallel-generalized {Born}
                 implementation enabled by tabulated interaction
                 rescaling",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "14",
  pages =        "2593--2600",
  day =          "15",
  month =        nov,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21552",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:28 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "6 May 2010",
}

@Article{Abolfath:2010:DBR,
  author =       "Ramin M. Abolfath and Thomas Brabec",
  title =        "{DNA}-backbone radio resistivity induced by spin
                 blockade effect",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "14",
  pages =        "2601--2606",
  day =          "15",
  month =        nov,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21554",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:28 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 May 2010",
}

@Article{Gogtas:2010:TDQ,
  author =       "Fahrettin Gogtas and Rukiye Tutuk and Mustafa Kurban",
  title =        "Time-dependent quantum study of {H($^2$S) $+$ FO($^2
                 \Pi $ ) $ \rightarrow $ OH($^2 \Pi $ ) $+$ F($^2$P)}
                 reaction on the {1$^3$A'} and {1$^3$A''} states",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "14",
  pages =        "2607--2611",
  day =          "15",
  month =        nov,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21555",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:28 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "17 May 2010",
}

@Article{Borghini:2010:CRP,
  author =       "Alice Borghini and Paolo Crotti and Daniele Pietra and
                 Lucilla Favero and Anna Maria Bianucci",
  title =        "Chemical reactivity predictions: {Use} of data mining
                 techniques for analyzing regioselective azidolysis of
                 epoxides",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "14",
  pages =        "2612--2619",
  day =          "15",
  month =        nov,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21556",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:28 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "17 May 2010",
}

@Article{VonAppen:2010:DFS,
  author =       "J{\"o}rg {Von Appen} and Bernhard Eck and Richard
                 Dronskowski",
  title =        "A density-functional study of the phase diagram of
                 cementite-type {(Fe,Mn)$_3$C} at absolute zero
                 temperature",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "14",
  pages =        "2620--2627",
  day =          "15",
  month =        nov,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21557",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:28 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "17 May 2010",
}

@Article{Koyano:2010:OSS,
  author =       "Yoshiyuki Koyano and Norio Takenaka and Yukinori
                 Nakagawa and Masataka Nagaoka",
  title =        "An optimum strategy for solution chemistry using
                 semiempirical molecular orbital method. {II}. {Primary}
                 importance of reproducing electrostatic interaction in
                 the {QM\slash MM} framework",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "14",
  pages =        "2628--2641",
  day =          "15",
  month =        nov,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21558",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:28 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "17 May 2010",
}

@Article{Vohringer-Martinez:2010:RWP,
  author =       "Esteban V{\"o}hringer-Martinez and Alejandro
                 Toro-Labb{\'e}",
  title =        "The role of water in the proton transfer reaction
                 mechanism in tryptophan",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "14",
  pages =        "2642--2649",
  day =          "15",
  month =        nov,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21559",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:28 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "17 May 2010",
}

@Article{Tang:2010:ESN,
  author =       "Shu-Wei Tang and Jing-Dong Feng and Yong-Qing Qiu and
                 Hao Sun and Feng-Di Wang and Ying-Fei Chang and
                 Rong-Shun Wang",
  title =        "Electronic structures and nonlinear optical properties
                 of highly deformed halofullerenes {C$_{3v}$}
                 {C$_{60}$F$_{18}$} and {D$_{3d}$} {C$_{60}$Cl$_{30}$}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "14",
  pages =        "2650--2657",
  day =          "15",
  month =        nov,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21560",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:28 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "17 May 2010",
}

@Article{Mezei:2010:SSF,
  author =       "Mihaly Mezei",
  title =        "{Simulaid}: a simulation facilitator and analysis
                 program",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "14",
  pages =        "2658--2668",
  day =          "15",
  month =        nov,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21551",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:28 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "13 May 2010",
}

@Article{Bertran:2010:IDN,
  author =       "Oscar Bertran and S. B. Trickey and Juan Torras",
  title =        "Incorporation of {deMon2k} as a new parallel quantum
                 mechanical code for the {PUPIL} system",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "14",
  pages =        "2669--2676",
  day =          "15",
  month =        nov,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21553",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:28 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 May 2010",
}

@Article{Illingworth:2010:CBS,
  author =       "Christopher J. R. Illingworth and Paul D. Scott and
                 Kevin E. B. Parkes and Christopher R. Snell and Matthew
                 P. Campbell and Christopher A. Reynolds",
  title =        "Connectivity and binding-site recognition:
                 {Applications} relevant to drug design",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "15",
  pages =        "2677--2688",
  day =          "30",
  month =        nov,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21561",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:28 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 May 2010",
}

@Article{Chintapalli:2010:CLF,
  author =       "Sree V. Chintapalli and Boon K. Yew and Christopher J.
                 R. Illingworth and Graham J. G. Upton and Philip J.
                 Reeves and Kevin E. B. Parkes and Christopher R. Snell
                 and Christopher A. Reynolds",
  title =        "Closed loop folding units from structural alignments:
                 {Experimental} foldons revisited",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "15",
  pages =        "2689--2701",
  day =          "30",
  month =        nov,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21562",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:28 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 May 2010",
}

@Article{Elking:2010:AFG,
  author =       "Dennis M. Elking and Lalith Perera and Robert Duke and
                 Thomas Darden and Lee G. Pedersen",
  title =        "Atomic forces for geometry-dependent point multipole
                 and {Gaussian} multipole models",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "15",
  pages =        "2702--2713",
  day =          "30",
  month =        nov,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21563",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:28 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "17 May 2010",
}

@Article{Murata:2010:SSD,
  author =       "Katsumi Murata and Naoya Nagata and Isao Nakanishi and
                 Kazuo Kitaura",
  title =        "{SDOVS}: a solvent dipole ordering-based method for
                 virtual screening",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "15",
  pages =        "2714--2722",
  day =          "30",
  month =        nov,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21565",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:28 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "21 May 2010",
}

@Article{Valiente:2010:NPA,
  author =       "Pedro A. Valiente and Alejandro Gil L. and Paulo R.
                 Batista and Ernesto R. Caffarena and Tirso Pons and
                 Pedro G. Pascutti",
  title =        "New parameterization approaches of the {LIE} method to
                 improve free energy calculations of {PlmII}-inhibitors
                 complexes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "15",
  pages =        "2723--2734",
  day =          "30",
  month =        nov,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21566",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:28 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "26 May 2010",
}

@Article{Mandado:2010:SMA,
  author =       "Marcos Mandado and M. Nat{\'a}lia D. S. Cordeiro",
  title =        "On the stability of metal--aminoacid complexes in
                 water based on water--ligand exchange reactions and
                 electronic properties: {Detailed} study on
                 iron--glycine hexacoordinated complexes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "15",
  pages =        "2735--2745",
  day =          "30",
  month =        nov,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21567",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:28 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "26 May 2010",
}

@Article{Sano:2010:MDC,
  author =       "Eri Sano and Weihua Li and Hitomi Yuki and Xinli Liu
                 and Tomomi Furihata and Kaoru Kobayashi and Kan Chiba
                 and Saburo Neya and Tyuji Hoshino",
  title =        "Mechanism of the decrease in catalytic activity of
                 human cytochrome {P450 2C9} polymorphic variants
                 investigated by computational analysis",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "15",
  pages =        "2746--2758",
  day =          "30",
  month =        nov,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21568",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:28 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "21 May 2010",
}

@Article{Lee:2010:AUS,
  author =       "Tzong-Yi Lee and Justin Bo-Kai Hsu and Feng-Mao Lin
                 and Wen-Chi Chang and Po-Chiang Hsu and Hsien-Da
                 Huang",
  title =        "{$N$-Ace}: {Using} solvent accessibility and
                 physicochemical properties to identify protein
                 {$N$}-acetylation sites",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "15",
  pages =        "2759--2771",
  day =          "30",
  month =        nov,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21569",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:28 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "21 May 2010",
}

@Article{Zhang:2010:III,
  author =       "Hao Zhang and Yun-Hong Zhang",
  title =        "Ab initio investigation on the ion-associated species
                 and process in {Mg(NO$_3$ )$_2$} solution",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "15",
  pages =        "2772--2782",
  day =          "30",
  month =        nov,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21570",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:28 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "31 May 2010",
}

@Article{Du:2010:SBQ,
  author =       "Juan Du and Lili Xi and Beilei Lei and Jing Lu and
                 Jiazhong Li and Huanxiang Liu and Xiaojun Yao",
  title =        "Structure-based quantitative structure-activity
                 relationship studies of checkpoint kinase 1
                 inhibitors",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "15",
  pages =        "2783--2793",
  day =          "30",
  month =        nov,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21571",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:28 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "21 May 2010",
}

@Article{Zhang:2010:TSRb,
  author =       "Hui Zhang and Gui-Ling Zhang and Jing-Yao Liu and Miao
                 Sun and Bo Liu and Ze-Sheng Li",
  title =        "Theoretical studies on the reactions {CH$_3$SCH$_3$}
                 with {OH}, {CF$_3$}, and {CH$_3$} radicals",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "15",
  pages =        "2794--2803",
  day =          "30",
  month =        nov,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21572",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:28 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "27 May 2010",
}

@Article{Lu:2010:FPS,
  author =       "Qi Liang Lu and Li Li Chen and Jian Guo Wan and Guang
                 Hou Wang",
  title =        "First principles studies on the interaction of {O$_2$}
                 with {X@Al$_{12}$ (X = Al$^-$, P$^+$, C, Si)}
                 clusters",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "15",
  pages =        "2804--2809",
  day =          "30",
  month =        nov,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21573",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:28 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "26 May 2010",
}

@Article{Hahnke:2010:PAS,
  author =       "Volker H{\"a}hnke and Matthias Rupp and Mireille Krier
                 and Friedrich Rippmann and Gisbert Schneider",
  title =        "Pharmacophore alignment search tool: {Influence} of
                 canonical atom labeling on similarity searching",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "15",
  pages =        "2810--2826",
  day =          "30",
  month =        nov,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21574",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:28 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Jun 2010",
}

@Article{Wu:2010:CCN,
  author =       "Emilia L. Wu",
  title =        "{Coriolis} coupling and nonadiabaticity in chemical
                 reaction dynamics",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "16",
  pages =        "2827--2835",
  month =        dec,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21577",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:29 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Jun 2010",
}

@Article{Garbounis:2010:SEB,
  author =       "Dimitrios N. Garbounis and Athanassios C. Tsipis and
                 Constantinos A. Tsipis",
  title =        "Structural, electronic, bonding, magnetic, and optical
                 properties of bimetallic {[Ru$_n$Au$_m$ ]}$^{0 / +}$ ($
                 n + m \leq 3 $ ) clusters",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "16",
  pages =        "2836--2852",
  month =        dec,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21575",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:29 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "31 May 2010",
}

@Article{Wei:2010:TDD,
  author =       "Ning-Ning Wei and Ce Hao and Zhilong Xiu and Jingwen
                 Chen and Jieshan Qiu",
  title =        "Time-dependent density functional theory study on
                 excited-state dihydrogen bonding {OH\dottedbond{}HGe}
                 of the dihydrogen-bonded phenol-triethylgermanium
                 complex",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "16",
  pages =        "2853--2858",
  month =        dec,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21579",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:29 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "31 May 2010",
}

@Article{Rui:2010:POP,
  author =       "Huan Rui and Wonpil Im",
  title =        "Protegrin-1 orientation and physicochemical properties
                 in membrane bilayers studied by potential of mean force
                 calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "16",
  pages =        "2859--2867",
  month =        dec,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21580",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:29 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "29 Jun 2010",
}

@Article{Knapp:2010:VPR,
  author =       "Bernhard Knapp and Nadja Lederer and Ulrich Omasits
                 and Wolfgang Schreiner",
  title =        "{vmdICE}: a plug-in for rapid evaluation of molecular
                 dynamics simulations using {VMD}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "16",
  pages =        "2868--2873",
  month =        dec,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21581",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:29 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "27 May 2010",
}

@Article{Mohan:2010:CAN,
  author =       "Neetha Mohan and Kunduchi P. Vijayalakshmi and Nobuaki
                 Koga and Cherumuttathu H. Suresh",
  title =        "Comparison of aromatic {NH\dottedbond{}$ \pi $},
                 {OH\dottedbond{}$ \pi $}, and {CH\dottedbond{}$ \pi $}
                 interactions of alanine using {MP2}, {CCSD}, and {DFT}
                 methods",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "16",
  pages =        "2874--2882",
  month =        dec,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21582",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:29 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "31 May 2010",
}

@Article{Zhao:2010:SSP,
  author =       "Erjun Zhao and Jinping Wang and Zhijian Wu",
  title =        "Structural stability and phase transition in {OsC} and
                 {RuC}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "16",
  pages =        "2883--2888",
  month =        dec,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21583",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:29 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "31 May 2010",
}

@Article{Weiss:2010:GHO,
  author =       "Stewart N. Weiss and Lulu Huang and Lou Massa",
  title =        "A generalized higher order kernel energy approximation
                 method",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "16",
  pages =        "2889--2899",
  month =        dec,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21584",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:29 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "16 Jun 2010",
}

@Article{Hahn:2010:IRE,
  author =       "Seungsoo Hahn and Orr Ashenberg and Gevorg Grigoryan
                 and Amy E. Keating",
  title =        "Identifying and reducing error in cluster-expansion
                 approximations of protein energies",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "16",
  pages =        "2900--2914",
  month =        dec,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21585",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:29 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "2 Jul 2010",
}

@Article{Kang:2010:ADF,
  author =       "Young Kee Kang and Byung Jin Byun",
  title =        "Assessment of density functionals with long-range
                 and\slash or empirical dispersion corrections for
                 conformational energy calculations of peptides",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "16",
  pages =        "2915--2923",
  month =        dec,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21587",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:29 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "16 Jun 2010",
}

@Article{Aono:2010:PTP,
  author =       "Shinji Aono and Shigeki Kato",
  title =        "Proton transfer in phenol--amine complexes: {Phenol}
                 electronic effects on free energy profile in solution",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "16",
  pages =        "2924--2931",
  month =        dec,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21588",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:29 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "2 Jul 2010",
}

@Article{Sattelle:2010:LMW,
  author =       "Benedict M. Sattelle and Andrew Almond",
  title =        "Less is more when simulating unsulfated
                 glycosaminoglycan {3D-structure}: {Comparison} of
                 {GLYCAM06\slash TIP3P}, {PM3-CARB1\slash TIP3P}, and
                 {SCC-DFTB-D\slash TIP3P} predictions with experiment",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "16",
  pages =        "2932--2947",
  month =        dec,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21589",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:29 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "18 Jun 2010",
}

@Article{Sen:2010:WMN,
  author =       "Anik Sen and Bishwajit Ganguly",
  title =        "What is the minimum number of water molecules required
                 to dissolve a potassium chloride molecule?",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "16",
  pages =        "2948--2954",
  month =        dec,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21590",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:29 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "16 Jun 2010",
}

@Article{Sushko:2010:QMM,
  author =       "Maria L. Sushko and Peter V. Sushko and Igor V.
                 Abarenkov and Alexander L. Shluger",
  title =        "{QM\slash MM} method for metal--organic interfaces",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "16",
  pages =        "2955--2966",
  month =        dec,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21591",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:29 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 Jul 2010",
}

@Article{Steffen:2010:TGU,
  author =       "Claudia Steffen and Klaus Thomas and Uwe Huniar and
                 Arnim Hellweg and Oliver Rubner and Alexander Schroer",
  title =        "{TmoleX} --- a graphical user interface for
                 {TURBOMOLE}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "31",
  number =       "16",
  pages =        "2967--2970",
  month =        dec,
  year =         "2010",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21576",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:29 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "31 May 2010",
}

@Article{Mahanta:2011:ISP,
  author =       "Subrata Mahanta and Bijan Kumar Paul and Rupashree
                 Balia Singh and Nikhil Guchhait",
  title =        "Inequivalence of substitution pairs in
                 hydroxynaphthaldehyde: a theoretical measurement by
                 intramolecular hydrogen bond strength, aromaticity, and
                 excited-state intramolecular proton transfer reaction",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "1",
  pages =        "1--14",
  day =          "15",
  month =        jan,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21592",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:29 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "17 Nov 2010",
}

@Article{Hao:2011:ACV,
  author =       "Qiang Hao and Andrew C. Simmonett and Yukio Yamaguchi
                 and De-Cai Fang and Henry F. {Schaefer III}",
  title =        "From acetylene complexes to vinylidene structures:
                 {The GeC$_2$H$_2$} system",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "1",
  pages =        "15--22",
  day =          "15",
  month =        jan,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21593",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:29 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "17 Nov 2010",
}

@Article{Sharabi:2011:OEF,
  author =       "Oz Sharabi and Chen Yanover and Ayelet Dekel and Julia
                 M. Shifman",
  title =        "Optimizing energy functions for protein--protein
                 interface design",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "1",
  pages =        "23--32",
  day =          "15",
  month =        jan,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21594",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:29 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "17 Nov 2010",
}

@Article{Zhao:2011:HMM,
  author =       "Yongbing Zhao and Jingfa Xiao",
  title =        "Homology modeling and molecular dynamics simulation
                 studies of human type 1 3$ \beta $-hydroxysteroid
                 dehydrogenase: {Toward} the understanding of cofactor
                 specificity",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "1",
  pages =        "33--42",
  day =          "15",
  month =        jan,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21595",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:29 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "17 Nov 2010",
}

@Article{Baker:2011:ISU,
  author =       "Jon Baker and Krzysztof Wolinski",
  title =        "Isomerization of stilbene using enforced geometry
                 optimization",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "1",
  pages =        "43--53",
  day =          "15",
  month =        jan,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21597",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:29 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "17 Nov 2010",
}

@Article{Bylaska:2011:PIP,
  author =       "Eric J. Bylaska and Kiril Tsemekhman and Scott B.
                 Baden and John H. Weare and Hannes Jonsson",
  title =        "Parallel implementation of $ \gamma $-point
                 pseudopotential plane-wave {DFT} with exact exchange",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "1",
  pages =        "54--69",
  day =          "15",
  month =        jan,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21598",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:29 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "17 Nov 2010",
}

@Article{Chiu:2011:DPI,
  author =       "Shih-Hau Chiu and Chien-Chi Chen and Gwo-Fang Yuan and
                 Thy-Hou Lin",
  title =        "Deriving the phylogenetic information from some
                 physicochemical properties of protein sequences
                 computed",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "1",
  pages =        "70--80",
  day =          "15",
  month =        jan,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21599",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:29 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "17 Nov 2010",
}

@Article{Bordogna:2011:PAP,
  author =       "Annalisa Bordogna and Alessandro Pandini and Laura
                 Bonati",
  title =        "Predicting the accuracy of protein--ligand docking on
                 homology models",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "1",
  pages =        "81--98",
  day =          "15",
  month =        jan,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21601",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:29 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "17 Nov 2010",
}

@Article{Tokmachev:2011:HBN,
  author =       "A. M. Tokmachev and R. Dronskowski",
  title =        "Hydrogen-bond networks in finite ice nanotubes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "1",
  pages =        "99--105",
  day =          "15",
  month =        jan,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21603",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:29 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "17 Nov 2010",
}

@Article{Launay:2011:LDS,
  author =       "Guillaume Launay and Thomas Simonson",
  title =        "A large decoy set of protein--protein complexes
                 produced by flexible docking",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "1",
  pages =        "106--120",
  day =          "15",
  month =        jan,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21604",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:29 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "17 Nov 2010",
}

@Article{Alaghemandi:2011:CBT,
  author =       "Mohammad Alaghemandi and Joachim Schulte and
                 Fr{\'e}d{\'e}ric Leroy and Florian M{\"u}ller-Plathe
                 and Michael C. B{\"o}hm",
  title =        "Correlation between thermal conductivity and bond
                 length alternation in carbon nanotubes: a combined
                 reverse nonequilibrium molecular dynamics --- crystal
                 orbital analysis",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "1",
  pages =        "121--133",
  day =          "15",
  month =        jan,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21605",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:29 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "17 Nov 2010",
}

@Article{Shyu:2011:AES,
  author =       "Conrad Shyu and F. Marty Ytreberg",
  title =        "Accurate estimation of solvation free energy using
                 polynomial fitting techniques",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "1",
  pages =        "134--141",
  day =          "15",
  month =        jan,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21609",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:29 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "17 Nov 2010",
}

@Article{Meng:2011:CSL,
  author =       "Qingyong Meng and Ming-Bao Huang",
  title =        "A {CAS} study on {S}-loss and {O}-loss dissociation
                 mechanisms of the {SO$_2^+$} ion in the {C}, {D}, and
                 {E} states",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "1",
  pages =        "142--151",
  day =          "15",
  month =        jan,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21611",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:29 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "17 Nov 2010",
}

@Article{Zhang:2011:SSE,
  author =       "Chaoyang Zhang",
  title =        "Shape and size effects in $ \pi $--$ \pi $
                 interactions: {Face}-to-face dimers",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "1",
  pages =        "152--160",
  day =          "15",
  month =        jan,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21612",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:29 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "17 Nov 2010",
}

@Article{Kim:2011:DDB,
  author =       "Jae In Kim and Sungsoo Na and Kilho Eom",
  title =        "Domain decomposition-based structural condensation of
                 large protein structures for understanding their
                 conformational dynamics",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "1",
  pages =        "161--169",
  day =          "15",
  month =        jan,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21613",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:29 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "17 Nov 2010",
}

@Article{Zadeh:2011:NAD,
  author =       "Joseph N. Zadeh and Conrad D. Steenberg and Justin S.
                 Bois and Brian R. Wolfe and Marshall B. Pierce and Asif
                 R. Khan and Robert M. Dirks and Niles A. Pierce",
  title =        "{NUPACK}: {Analysis} and design of nucleic acid
                 systems",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "1",
  pages =        "170--173",
  day =          "15",
  month =        jan,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21596",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:29 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "17 Nov 2010",
}

@Article{Allouche:2011:GGU,
  author =       "Abdul-Rahman Allouche",
  title =        "{Gabedit} --- a graphical user interface for
                 computational chemistry softwares",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "1",
  pages =        "174--182",
  day =          "15",
  month =        jan,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21600",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:29 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "17 Nov 2010",
}

@Article{Kneller:2011:CFD,
  author =       "Gerald R. Kneller",
  title =        "Comment on {``Fast determination of the optimal
                 rotational matrix for macromolecular superpositions''
                 [J. Comp. Chem. {\bf 31}, 1561 (2010)]}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "1",
  pages =        "183--184",
  day =          "15",
  month =        jan,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21607",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:29 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  note =         "See \cite{Liu:2010:FDO} and reply
                 \cite{Liu:2011:RCR}.",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "17 Nov 2010",
}

@Article{Liu:2011:RCR,
  author =       "Pu Liu and Dimitris K. Agrafiotis and Douglas L.
                 Theobald",
  title =        "Rapid communication reply to comment on: {``Fast
                 determination of the optimal rotational matrix for
                 macromolecular superpositions''}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "1",
  pages =        "185--186",
  day =          "15",
  month =        jan,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21606",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:29 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  note =         "See \cite{Liu:2010:FDO,Kneller:2011:CFD}.",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "17 Nov 2010",
}

@Article{Genheden:2011:CDI,
  author =       "Samuel Genheden and Ulf Ryde",
  title =        "A comparison of different initialization protocols to
                 obtain statistically independent molecular dynamics
                 simulations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "2",
  pages =        "187--195",
  day =          "30",
  month =        jan,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21546",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:30 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 May 2010",
}

@Article{Perilla:2011:CET,
  author =       "Juan R. Perilla and Oliver Beckstein and Elizabeth J.
                 Denning and Thomas B. Woolf",
  title =        "Computing ensembles of transitions from stable states:
                 {Dynamic} importance sampling",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "2",
  pages =        "196--209",
  day =          "30",
  month =        jan,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21564",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:30 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 May 2010",
}

@Article{Raymond:2011:FAM,
  author =       "John W. Raymond and Daniel D. Holsworth and Mehran
                 Jalaie",
  title =        "The flexible alignment of molecular structures using
                 simulated annealing with weighted {Lagrangian}
                 multipliers",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "2",
  pages =        "210--217",
  day =          "30",
  month =        jan,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21586",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:30 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "26 Jul 2010",
}

@Article{Yao:2011:BGB,
  author =       "Wen-Zhi Yao and Da-Zhi Li and Si-Dian Li",
  title =        "Bridging gold: {B-Au-B} three-center--two-electron
                 bonds in electron-deficient {B$_2$Au$_n^{- / 0}$ ($ n =
                 1 $, $3$, $5$ )} and mixed analogues",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "2",
  pages =        "218--225",
  day =          "30",
  month =        jan,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21602",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:30 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "22 Jul 2010",
}

@Article{Phillips:2011:MCO,
  author =       "Kathy L. Phillips and Stanley I. Sandler and Pei C.
                 Chiu",
  title =        "A method to calculate the one-electron reduction
                 potentials for nitroaromatic compounds based on
                 gas-phase quantum mechanics",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "2",
  pages =        "226--239",
  day =          "30",
  month =        jan,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21608",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:30 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "26 Jul 2010",
}

@Article{Courcot:2011:OMMa,
  author =       "Blandine Courcot and Adam J. Bridgeman",
  title =        "Optimization of a molecular mechanics force field for
                 polyoxometalates based on a genetic algorithm",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "2",
  pages =        "240--247",
  day =          "30",
  month =        jan,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21610",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:30 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "22 Jul 2010",
}

@Article{Bao:2011:NPE,
  author =       "Peng Bao and Zhong-Heng Yu",
  title =        "New procedure to evaluate aromaticity at the density
                 functional theory, {Hartree--Fock}, and
                 post-self-consistent field levels",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "2",
  pages =        "248--259",
  day =          "30",
  month =        jan,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21614",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:30 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 Jul 2010",
}

@Article{Re:2011:GAY,
  author =       "Suyong Re and Takashi Imai and Jaewoon Jung and
                 Seiichiro Ten-No and Yuji Sugita",
  title =        "Geometrically associative yet electronically
                 dissociative character in the transition state of
                 enzymatic reversible phosphorylation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "2",
  pages =        "260--270",
  day =          "30",
  month =        jan,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21615",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:30 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "22 Jul 2010",
}

@Article{Zou:2011:SSP,
  author =       "Dongsheng Zou and Zhongshi He and Jingyuan He and
                 Yuxian Xia",
  title =        "Supersecondary structure prediction using {Chou}'s
                 pseudo amino acid composition",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "2",
  pages =        "271--278",
  day =          "30",
  month =        jan,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21616",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:30 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "22 Jul 2010",
}

@Article{Bartolomei:2011:LRI,
  author =       "Massimiliano Bartolomei and Estela Carmona-Novillo and
                 Marta I. Hern{\'a}ndez and Jos{\'e}
                 Campos-Mart{\'\i}nez and Ram{\'o}n
                 Hern{\'a}ndez-Lamoneda",
  title =        "Long-range interaction for dimers of atmospheric
                 interest: dispersion, induction and electrostatic
                 contributions for {O$_2$O$_2$}, {N$_2$N$_2$} and
                 {O$_2$N$_2$}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "2",
  pages =        "279--290",
  day =          "30",
  month =        jan,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21619",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:30 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 Jul 2010",
}

@Article{Otero-de-la-Roza:2011:FAA,
  author =       "A. Otero-de-la-Roza and V{\'\i}ctor Lua{\~n}a",
  title =        "A fast and accurate algorithm for {QTAIM} integration
                 in solids",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "2",
  pages =        "291--305",
  day =          "30",
  month =        jan,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21620",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:30 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 Jul 2010",
}

@Article{Tunega:2011:UBM,
  author =       "Daniel Tunega and Ali Zaoui",
  title =        "Understanding of bonding and mechanical
                 characteristics of cementitious mineral tobermorite
                 from first principles",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "2",
  pages =        "306--314",
  day =          "30",
  month =        jan,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21622",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:30 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "26 Jul 2010",
}

@Article{Calzado:2011:HBS,
  author =       "Carmen J. Calzado and A. Monari and S. Evangelisti",
  title =        "{Heisenberg} behavior of some carbon-beryllium
                 compounds: {How} well truncated-{CI} approaches work",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "2",
  pages =        "315--324",
  day =          "30",
  month =        jan,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21623",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:30 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "22 Jul 2010",
}

@Article{Mahapatra:2011:SOS,
  author =       "Uttam Sinha Mahapatra and Sudip Chattopadhyay and
                 Rajat K. Chaudhuri",
  title =        "Second-order state-specific multireference
                 {M{\o}ller--Plesset} perturbation theory: {Application}
                 to energy surfaces of diimide, ethylene, butadiene, and
                 cyclobutadiene",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "2",
  pages =        "325--337",
  day =          "30",
  month =        jan,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21624",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:30 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "3 Aug 2010",
}

@Article{Chen:2011:EMB,
  author =       "Shu-Ling Chen and Dong-Xia Zhao and Zhong-Zhi Yang",
  title =        "An estimation method of binding free energy in terms
                 of {ABEEM$ \sigma \pi $ \slash MM} and continuum
                 electrostatics fused into {LIE} method",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "2",
  pages =        "338--348",
  day =          "30",
  month =        jan,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21625",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:30 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "26 Jul 2010",
}

@Article{Lee:2011:CAB,
  author =       "Chewook Lee and Sihyun Ham",
  title =        "Characterizing amyloid-beta protein misfolding from
                 molecular dynamics simulations with explicit water",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "2",
  pages =        "349--355",
  day =          "30",
  month =        jan,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21628",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:30 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 Aug 2010",
}

@Article{Bucinsky:2011:REH,
  author =       "Luk{\'a}{\v{s}} Bu{\v{c}}insk{\'y} and Stanislav
                 Biskupi{\v{c}} and Michal Il{\v{c}}in and Vladim{\'\i}r
                 Luke{\v{s}} and Viliam Laurinc",
  title =        "Relativistic effects in {HgHe} and {HgXe CCSD(T)}
                 ground state potential curves. {Low}-density viscosity
                 simulations of {Hg:Xe} mixture",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "2",
  pages =        "356--367",
  day =          "30",
  month =        jan,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21629",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:30 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "26 Jul 2010",
}

@Article{Lonsdale:2011:CSW,
  author =       "Richard Lonsdale and Jeremy N. Harvey and Frederick R.
                 Manby and Adrian J. Mulholland",
  title =        "Comment on {``A stationary-wave model of enzyme
                 catalysis'' by Carlo Canepa}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "2",
  pages =        "368--369",
  day =          "30",
  month =        jan,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21618",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:30 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  note =         "See \cite{Canepa:2010:SWM} and reply
                 \cite{Canepa:2011:RCS}.",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "22 Jul 2010",
}

@Article{Canepa:2011:RCS,
  author =       "Carlo Canepa",
  title =        "Reply to the comment on {``A stationary-wave model of
                 enzyme catalysis''}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "2",
  pages =        "370--371",
  day =          "30",
  month =        jan,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21617",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:30 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  note =         "See \cite{Canepa:2010:SWM,Lonsdale:2011:CSW}.",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "22 Jul 2010",
}

@Article{Jimenez-Halla:2011:ETA,
  author =       "J. Oscar C. Jim{\'e}nez-Halla and Eduard Matito and
                 Llu{\'i}s Blancafort and Juvencio Robles and Miquel
                 Sol{\`a}",
  title =        "Erratum: {``Tuning aromaticity in trigonal alkaline
                 earth metal clusters and their alkali metal salts''}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "2",
  pages =        "372--373",
  day =          "30",
  month =        jan,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21672",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:30 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  note =         "See \cite{Jimenez-Halla:2009:TAT}.",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "4 Nov 2010",
}

@Article{Anonymous:2011:TAT,
  author =       "Anonymous",
  title =        "Tuning aromaticity in trigonal alkaline earth metal
                 clusters and their alkali metal salts",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "2",
  pages =        "",
  day =          "30",
  month =        jan,
  year =         "2011",
  CODEN =        "JCCHDD",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:30 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "30 Apr 2009",
}

@Article{Bauer:2011:MDS,
  author =       "Brad A. Bauer and Joseph E. Davis and Michela Taufer
                 and Sandeep Patel",
  title =        "Molecular dynamics simulations of aqueous ions at the
                 liquid--vapor interface accelerated using graphics
                 processors",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "3",
  pages =        "375--385",
  month =        feb,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21578",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:30 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "22 Sep 2010",
}

@Article{Heyndrickx:2011:PSB,
  author =       "Wouter Heyndrickx and Pedro Salvador and Patrick
                 Bultinck and Miquel Sol{\`a} and Eduard Matito",
  title =        "Performance of {3D}-space-based atoms-in-molecules
                 methods for electronic delocalization aromaticity
                 indices",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "3",
  pages =        "386--395",
  month =        feb,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21621",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:30 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "27 Aug 2010",
}

@Article{Mamonov:2011:RSA,
  author =       "Artem B. Mamonov and Xin Zhang and Daniel M.
                 Zuckerman",
  title =        "Rapid sampling of all-atom peptides using a
                 library-based polymer-growth approach",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "3",
  pages =        "396--405",
  month =        feb,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21626",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:30 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 Aug 2010",
}

@Article{Miao:2011:DFT,
  author =       "Yuan Miao and Xueye Wang and Xin Jin and Ling Yi and
                 Cuihuan Ren",
  title =        "Density functional theory study of a molecular
                 allosteric switch for 2,2'-bipyridyl-3,3'-15-crown-5",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "3",
  pages =        "406--415",
  month =        feb,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21627",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:30 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "26 Jul 2010",
}

@Article{Yang:2011:IIZ,
  author =       "Bo Yang and Yanyan Zhu and Yan Wang and Guangju Chen",
  title =        "Interaction identification of {Zif268} and
                 {TATA$_{ZF}$} proteins with {GC-\slash AT-rich DNA}
                 sequence: a theoretical study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "3",
  pages =        "416--428",
  month =        feb,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21630",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:30 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 Jul 2010",
}

@Article{Addicoat:2011:DFT,
  author =       "Matthew A. Addicoat and Gregory F. Metha and Tak W.
                 Kee",
  title =        "Density functional theory investigation of {Cu(I)}-
                 and {Cu(II)-curcumin} complexes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "3",
  pages =        "429--438",
  month =        feb,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21631",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:30 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "20 Aug 2010",
}

@Article{Zadeh:2011:NAS,
  author =       "Joseph N. Zadeh and Brian R. Wolfe and Niles A.
                 Pierce",
  title =        "Nucleic acid sequence design via efficient ensemble
                 defect optimization",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "3",
  pages =        "439--452",
  month =        feb,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21633",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:30 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "17 Aug 2010",
}

@Article{Akin-Ojo:2011:QBN,
  author =       "Omololu Akin-Ojo and Feng Wang",
  title =        "The quest for the best nonpolarizable water model from
                 the adaptive force matching method",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "3",
  pages =        "453--462",
  month =        feb,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21634",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:30 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "20 Aug 2010",
}

@Article{Abdula:2011:DND,
  author =       "Ahmed Mutanabbi Abdula and Reema Abu Khalaf and
                 Mohammad S. Mubarak and Mutasem O. Taha",
  title =        "Discovery of new $ \beta $- {D}-galactosidase
                 inhibitors via pharmacophore modeling and {QSAR}
                 analysis followed by in silico screening",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "3",
  pages =        "463--482",
  month =        feb,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21635",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:30 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "20 Aug 2010",
}

@Article{Alakent:2011:ELB,
  author =       "Burak Alakent and Sena Baskan and Pemra Doruker",
  title =        "Effect of ligand binding on the intraminimum dynamics
                 of proteins",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "3",
  pages =        "483--496",
  month =        feb,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21636",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:30 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "20 Aug 2010",
}

@Article{Jaramillo-Botero:2011:LSL,
  author =       "Andres Jaramillo-Botero and Julius Su and An Qi and
                 William A. {Goddard III}",
  title =        "Large-scale, long-term nonadiabatic electron molecular
                 dynamics for describing material properties and
                 phenomena in extreme environments",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "3",
  pages =        "497--512",
  month =        feb,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21637",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:30 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Sep 2010",
}

@Article{Click:2011:QRN,
  author =       "Timothy H. Click and Aibing Liu and George A.
                 Kaminski",
  title =        "Quality of random number generators significantly
                 affects results of {Monte Carlo} simulations for
                 organic and biological systems",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "3",
  pages =        "513--524",
  month =        feb,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21638",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:30 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 Aug 2010",
}

@Article{Ganesan:2011:IIP,
  author =       "Aravindhan Ganesan and Feng Wang and Chantal Falzon",
  title =        "Intramolecular interactions of {L}-phenylalanine:
                 {Valence} ionization spectra and orbital momentum
                 distributions of its fragment molecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "3",
  pages =        "525--535",
  month =        feb,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21639",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:30 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "30 Aug 2010",
}

@Article{Latek:2011:CNN,
  author =       "Dorota Latek and Andrzej Kolinski",
  title =        "{CABS-NMR} --- de novo tool for rapid global fold
                 determination from chemical shifts, residual dipolar
                 couplings and sparse methyl-methyl {NOEs}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "3",
  pages =        "536--544",
  month =        feb,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21640",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:30 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  keywords =     "Nuclear Overhauser Effect signals (NOEs)",
  onlinedate =   "30 Aug 2010",
}

@Article{Zhao:2011:TDD,
  author =       "Wenwei Zhao and Yihong Ding and Qiying Xia",
  title =        "Time-dependent density functional theory study on the
                 absorption spectrum of {Coumarin 102} and its
                 hydrogen-bonded complexes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "3",
  pages =        "545--553",
  month =        feb,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21632",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:30 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "27 Aug 2010",
}

@Article{Patra:2011:ANN,
  author =       "Jagdish C. Patra and Boon H. Chua",
  title =        "Artificial neural network-based drug design for
                 diabetes mellitus using flavonoids",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "4",
  pages =        "555--567",
  month =        mar,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21641",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:31 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "30 Aug 2010",
}

@Article{Plewczynski:2011:VCD,
  author =       "Dariusz Plewczynski and Micha{\l} {\L}a{\.z}niewski
                 and Marcin {Von Grotthuss} and Leszek Rychlewski and
                 Krzysztof Ginalski",
  title =        "{VoteDock}: {Consensus} docking method for prediction
                 of protein--ligand interactions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "4",
  pages =        "568--581",
  month =        mar,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21642",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:31 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Sep 2010",
}

@Article{Carbo-Dorca:2011:CQS,
  author =       "Ramon Carb{\'o}-Dorca and Emili Besal{\'u} and Luz
                 Dary Mercado",
  title =        "Communications on quantum similarity, part 3: a
                 geometric-quantum similarity molecular superposition
                 algorithm",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "4",
  pages =        "582--599",
  month =        mar,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21644",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:31 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Sep 2010",
}

@Article{Gruber:2011:SBL,
  author =       "Christian C. Gruber and J{\"u}rgen Pleiss",
  title =        "Systematic benchmarking of large molecular dynamics
                 simulations employing {GROMACS} on massive
                 multiprocessing facilities",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "4",
  pages =        "600--606",
  month =        mar,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21645",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:31 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Sep 2010",
}

@Article{Curco:2011:SSA,
  author =       "David Curc{\'o} and David Zanuy and Ruth Nussinov and
                 Carlos Alem{\'a}n",
  title =        "A simulation strategy for the atomistic modeling of
                 flexible molecules covalently tethered to rigid
                 surfaces: {Application} to peptides",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "4",
  pages =        "607--619",
  month =        mar,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21647",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:31 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "30 Aug 2010",
}

@Article{Tsipis:2011:SEM,
  author =       "Athanassios C. Tsipis and Alexandros V. Stalikas",
  title =        "Structural, electronic, and magnetoresponsive
                 properties of triangular lanthanide clusters and their
                 free-standing nitrides",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "4",
  pages =        "620--638",
  month =        mar,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21648",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:31 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Sep 2010",
}

@Article{Mayeno:2011:REA,
  author =       "Arthur N. Mayeno and Jonathan L. Robinson and Brad
                 Reisfeld",
  title =        "Rapid estimation of activation enthalpies for
                 cytochrome-{P450}-mediated hydroxylations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "4",
  pages =        "639--657",
  month =        mar,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21649",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:31 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "5 Oct 2010",
}

@Article{Tang:2011:TSE,
  author =       "Shu-Wei Tang and Jing-Dong Feng and Yong-Qing Qiu and
                 Hao Sun and Feng-Di Wang and Zhong-Min Su and Ying-Fei
                 Chang and Rong-Shun Wang",
  title =        "Thermochemical stabilities, electronic structures, and
                 optical properties of {C$_{56}$X$_{10}$ (X = H, F, and
                 Cl)} fullerene compounds",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "4",
  pages =        "658--667",
  month =        mar,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21650",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:31 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "15 Sep 2010",
}

@Article{Li:2011:TDS,
  author =       "Guang-Yue Li and Guang-Jiu Zhao and Ke-Li Han and
                 Guo-Zhong He",
  title =        "A {TD-DFT} study on the cyanide-chemosensing mechanism
                 of 8-formyl-7-hydroxycoumarin",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "4",
  pages =        "668--674",
  month =        mar,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21651",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:31 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "15 Sep 2010",
}

@Article{Li:2011:SAD,
  author =       "Chun Li and Hong Ma and Yang Zhou and Xiaolei Wang and
                 Xiaoqi Zheng",
  title =        "Similarity analysis of {DNA} sequences based on the
                 weighted pseudo-entropy",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "4",
  pages =        "675--680",
  month =        mar,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21656",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:31 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Oct 2010",
}

@Article{Ruiz:2011:SEA,
  author =       "Juan M. Ruiz and R. Joshua Mulder and C{\'e}lia
                 Fonseca Guerra and F. Matthias Bickelhaupt",
  title =        "Steric effects on alkyl cation affinities of
                 maingroup-element hydrides",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "4",
  pages =        "681--688",
  month =        mar,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21673",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:31 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "29 Sep 2010",
}

@Article{Zoboki:2011:ELN,
  author =       "T. Zoboki and I. Mayer",
  title =        "Extremely localized nonorthogonal orbitals by the
                 pairing theorem",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "4",
  pages =        "689--695",
  month =        mar,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21654",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:31 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "12 Oct 2010",
}

@Article{Rashid:2011:GKV,
  author =       "Zahid Rashid and Joop H. van Lenthe",
  title =        "Generation of {Kekul{\'e}} valence structures and the
                 corresponding valence bond wave function",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "4",
  pages =        "696--708",
  month =        mar,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21655",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:31 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "12 Oct 2010",
}

@Article{Lin:2011:RPS,
  author =       "Matthew S. Lin and Teresa Head-Gordon",
  title =        "Reliable protein structure refinement using a physical
                 energy function",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "4",
  pages =        "709--717",
  month =        mar,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21664",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:31 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "5 Oct 2010",
}

@Article{Kowal:2011:IMG,
  author =       "Andrzej T. Kowal",
  title =        "Ab initio molecular geometry and anharmonic
                 vibrational spectra of thiourea and thiourea-$ d_4 $",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "4",
  pages =        "718--729",
  month =        mar,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21665",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:31 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "5 Oct 2010",
}

@Article{Lu:2011:CSS,
  author =       "Shih-I Lu",
  title =        "Computational study of static first
                 hyperpolarizability of donor--acceptor substituted
                 ({E})-benzaldehyde phenylhydrazone",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "4",
  pages =        "730--736",
  month =        mar,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21667",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:31 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "5 Oct 2010",
}

@Article{Ding:2011:TPG,
  author =       "Zongling Ding and Jun Jiang and Huaizhong Xing and
                 Haibo Shu and Ruibin Dong and Xiaoshuang Chen and Wei
                 Lu",
  title =        "Transport properties of graphene nanoribbon-based
                 molecular devices",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "4",
  pages =        "737--741",
  month =        mar,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21676",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:31 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "5 Oct 2010",
}

@Article{Plewczynski:2011:CWT,
  author =       "Dariusz Plewczynski and Micha{\l} {\L}a{\'z}niewski
                 and Rafa{\l} Augustyniak and Krzysztof Ginalski",
  title =        "Can we trust docking results? {Evaluation} of seven
                 commonly used programs on {PDBbind} database",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "4",
  pages =        "742--755",
  month =        mar,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21643",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:31 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Sep 2010",
}

@Article{Chen:2011:MSP,
  author =       "Duan Chen and Zhan Chen and Changjun Chen and Weihua
                 Geng and Guo-Wei Wei",
  title =        "{MIBPB}: a software package for electrostatic
                 analysis",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "4",
  pages =        "756--770",
  month =        mar,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21646",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:31 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "15 Sep 2010",
}

@Article{Shao:2011:TSS,
  author =       "Chang-Bin Shao and Lin Jin and Yi-Hong Ding",
  title =        "A theoretical survey on the structures, energetics,
                 and isomerization pathways of the {B$_5$O} radical",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "5",
  pages =        "771--777",
  day =          "15",
  month =        apr,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21652",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:31 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "14 Oct 2010",
}

@Article{Hori:2011:FEP,
  author =       "Kenji Hori and Toru Yamaguchi and Keita Uezu and
                 Michinori Sumimoto",
  title =        "A free-energy perturbation method based on {Monte
                 Carlo} simulations using quantum mechanical
                 calculations ({QM\slash MC\slash FEP} method):
                 {Application} to highly solvent-dependent reactions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "5",
  pages =        "778--786",
  day =          "15",
  month =        apr,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21653",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:31 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "4 Nov 2010",
}

@Article{Mitra:2011:UCP,
  author =       "Pralay Mitra and Debnath Pal",
  title =        "Using correlated parameters for improved ranking of
                 protein--protein docking decoys",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "5",
  pages =        "787--796",
  day =          "15",
  month =        apr,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21657",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:31 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "12 Oct 2010",
}

@Article{Farrokhpour:2011:IPE,
  author =       "Hossein Farrokhpour and Zainab Mombeini and Mansoor
                 Namazian and Michelle L. Coote",
  title =        "Intermolecular potential energy surface for {CS$_2$}
                 dimer",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "5",
  pages =        "797--809",
  day =          "15",
  month =        apr,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21658",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:31 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "12 Oct 2010",
}

@Article{Hamacher:2011:EQI,
  author =       "Kay Hamacher",
  title =        "Efficient quantification of the importance of contacts
                 for the dynamical stability of proteins",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "5",
  pages =        "810--815",
  day =          "15",
  month =        apr,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21659",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:31 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "18 Oct 2010",
}

@Article{Swetnam:2011:IWL,
  author =       "Adam D. Swetnam and Michael P. Allen",
  title =        "Improving the {Wang--Landau} algorithm for polymers
                 and proteins",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "5",
  pages =        "816--821",
  day =          "15",
  month =        apr,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21660",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:31 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "12 Oct 2010",
}

@Article{Bushnell:2011:FBP,
  author =       "Eric A. C. Bushnell and Edvin Erdtman and Jorge Llano
                 and Leif A. Eriksson and James W. Gauld",
  title =        "The first branching point in porphyrin biosynthesis: a
                 systematic docking, molecular dynamics and quantum
                 mechanical\slash molecular mechanical study of
                 substrate binding and mechanism of
                 uroporphyrinogen-{III} decarboxylase",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "5",
  pages =        "822--834",
  day =          "15",
  month =        apr,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21661",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:31 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "12 Oct 2010",
}

@Article{Weng:2011:NPM,
  author =       "C. Weng and J. Kouvetakis and A. V. G. Chizmeshya",
  title =        "A novel predictive model for formation enthalpies of
                 {Si} and {Ge} hydrides with propane- and butane-like
                 structures",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "5",
  pages =        "835--853",
  day =          "15",
  month =        apr,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21662",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:31 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "14 Oct 2010",
}

@Article{Rajamani:2011:OSM,
  author =       "Ramkumar Rajamani and Yen-Lin Lin and Jiali Gao",
  title =        "The opsin shift and mechanism of spectral tuning in
                 rhodopsin",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "5",
  pages =        "854--865",
  day =          "15",
  month =        apr,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21663",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:31 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "12 Oct 2010",
}

@Article{Hou:2011:APM,
  author =       "Tingjun Hou and Junmei Wang and Youyong Li and Wei
                 Wang",
  title =        "Assessing the performance of the molecular
                 {mechanics\slash {Poisson} Boltzmann} surface area and
                 molecular mechanics\slash generalized {Born} surface
                 area methods. {II}. {The} accuracy of ranking poses
                 generated from docking",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "5",
  pages =        "866--877",
  day =          "15",
  month =        apr,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21666",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:31 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "14 Oct 2010",
}

@Article{Lin:2011:ESF,
  author =       "Bin Lin and B. Montgomery Pettitt",
  title =        "Electrostatic solvation free energy of amino acid side
                 chain analogs: {Implications} for the validity of
                 electrostatic linear response in water",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "5",
  pages =        "878--885",
  day =          "15",
  month =        apr,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21668",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:31 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "12 Oct 2010",
}

@Article{Moin:2011:SDM,
  author =       "Syed Tarique Moin and Thomas S. Hofer and Bernhard R.
                 Randolf and Bernd M. Rode",
  title =        "Structure and dynamics of methanol in water: a quantum
                 mechanical charge field molecular dynamics study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "5",
  pages =        "886--892",
  day =          "15",
  month =        apr,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21670",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:31 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "14 Oct 2010",
}

@Article{Mukherjee:2011:FEG,
  author =       "Goutam Mukherjee and Niladri Patra and Poranjyoti
                 Barua and B. Jayaram",
  title =        "A fast empirical {GAFF} compatible partial atomic
                 charge assignment scheme for modeling interactions of
                 small molecules with biomolecular targets",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "5",
  pages =        "893--907",
  day =          "15",
  month =        apr,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21671",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:31 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "22 Oct 2010",
}

@Article{Reis:2011:EVL,
  author =       "H. Reis and O. Loboda and A. Avramopoulos and M. G.
                 Papadopoulos and B. Kirtman and J. M. Luis and R.
                 Zale{\'s}ny",
  title =        "Electronic and vibrational linear and nonlinear
                 polarizabilities of {Li@C$_{60}$} and {[Li@C$_{60}$
                 ]}$^+$",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "5",
  pages =        "908--914",
  day =          "15",
  month =        apr,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21674",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:31 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "14 Oct 2010",
}

@Article{Villalba:2011:CEM,
  author =       "J. M. Villalba and A. J. Barbero and R. Diaz-Sierra
                 and E. Arribas and M. J. Garcia-Meseguer and F.
                 Garcia-Sevilla and M. Garcia-Moreno and J. A. {Vidal De
                 Labra} and R. Varon",
  title =        "Computerized evaluation of mean residence times in
                 multicompartmental linear system and pharmacokinetics",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "5",
  pages =        "915--931",
  day =          "15",
  month =        apr,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21677",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:31 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 Oct 2010",
}

@Article{Okamoto:2011:MIA,
  author =       "Takuya Okamoto and Kenta Yamada and Yoshiyuki Koyano
                 and Toshio Asada and Nobuaki Koga and Masataka
                 Nagaoka",
  title =        "A minimal implementation of the {AMBER--GAUSSIAN}
                 interface for ab initio {QM\slash MM-MD} simulation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "5",
  pages =        "932--942",
  day =          "15",
  month =        apr,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21678",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:31 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  note =         "See comment \cite{Roberts:2012:SNU}.",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "14 Oct 2010",
}

@Article{Wang:2011:LHE,
  author =       "Gui-Xiang Wang and Xue-Dong Gong and Yan Liu and
                 Hong-Chen Du and Xiao-Juan Xu and He-Ming Xiao",
  title =        "Looking for high energy density compounds applicable
                 for propellant among the derivatives of {DPO} with
                 {N$_3$}, {ONO$_2$}, and {NNO$_2$} groups",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "5",
  pages =        "943--952",
  day =          "15",
  month =        apr,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21679",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:31 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "12 Oct 2010",
}

@Article{Li:2011:REBa,
  author =       "Yang Li and Xiao-Nan Jiang and Chang-Sheng Wang",
  title =        "Rapid evaluation of the binding energies in
                 hydrogen-bonded amide--thymine and amide--uracil dimers
                 in gas phase",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "5",
  pages =        "953--966",
  day =          "15",
  month =        apr,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21680",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:31 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "14 Oct 2010",
}

@Article{Shi:2011:MEH,
  author =       "Yue Shi and Chuanjie Wu and Jay W. Ponder and Pengyu
                 Ren",
  title =        "Multipole electrostatics in hydration free energy
                 calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "5",
  pages =        "967--977",
  day =          "15",
  month =        apr,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21681",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:31 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "5 Oct 2010",
}

@Article{Uhe:2011:AAC,
  author =       "Andreas Uhe and Sebastian Kozuch and Sason Shaik",
  title =        "Automatic analysis of computed catalytic cycles",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "5",
  pages =        "978--985",
  day =          "15",
  month =        apr,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21669",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:31 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "12 Nov 2010",
}

@Article{Luo:2011:TSK,
  author =       "Jie Luo and Xiujuan Jia and Yang Gao and Guicai Song
                 and Yanbo Yu and Rongshun Wang and Xiumei Pan",
  title =        "Theoretical study on the kinetics of {OH} radical
                 reactions with {CH$_3$OOH} and {CH$_3$CH$_2$OOH}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "6",
  pages =        "987--997",
  day =          "30",
  month =        apr,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21684",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:32 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "14 Oct 2010",
}

@Article{Hansen:2011:RGF,
  author =       "Halvor S. Hansen and Philippe H. H{\"u}nenberger",
  title =        "A reoptimized {GROMOS} force field for
                 hexopyranose-based carbohydrates accounting for the
                 relative free energies of ring conformers, anomers,
                 epimers, hydroxymethyl rotamers, and glycosidic linkage
                 conformers",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "6",
  pages =        "998--1032",
  day =          "30",
  month =        apr,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21675",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:32 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "10 Nov 2010",
}

@Article{Li:2011:TSP,
  author =       "Xiao-Na Li and Zhi-Jian Wu and Xi-Yan Li and Hong-Jie
                 Zhang and Xiao-Juan Liu",
  title =        "Theoretical study on phosphorescence efficiency and
                 color tuning from orange to blue-green of {Ir(III)}
                 complexes based on substituted
                 2-phenylimidazo[1,2-a]pyridine ligand",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "6",
  pages =        "1033--1042",
  day =          "30",
  month =        apr,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21682",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:32 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "12 Oct 2010",
}

@Article{Vorontsov:2011:CMD,
  author =       "Ivan I. Vorontsov and Osamu Miyashita",
  title =        "Crystal molecular dynamics simulations to speed up
                 {MM\slash PB(GB)SA} evaluation of binding free energies
                 of di-mannose deoxy analogs with
                 {P51G}-m4-{Cyanovirin-N}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "6",
  pages =        "1043--1053",
  day =          "30",
  month =        apr,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21683",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:32 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "14 Oct 2010",
}

@Article{DeSilva:2011:EPS,
  author =       "Piotr {De Silva} and Jacek Korchowiec",
  title =        "Energy partitioning scheme based on self-consistent
                 method for subsystems: {Populational} space approach",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "6",
  pages =        "1054--1064",
  day =          "30",
  month =        apr,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21685",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:32 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "10 Nov 2010",
}

@Article{Huang:2011:CSR,
  author =       "Wen-Fei Huang and P. Raghunath and M. C. Lin",
  title =        "Computational study on the reactions of {H$_2$O$_2$}
                 on {TiO$_2$} anatase (101) and rutile (110) surfaces",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "6",
  pages =        "1065--1081",
  day =          "30",
  month =        apr,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21686",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:32 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "4 Nov 2010",
}

@Article{Konig:2011:NBS,
  author =       "Gerhard K{\"o}nig and Stefan Boresch",
  title =        "Non-{Boltzmann} sampling and {Bennett}'s acceptance
                 ratio method: {How} to profit from bending the rules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "6",
  pages =        "1082--1090",
  day =          "30",
  month =        apr,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21687",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:32 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "4 Nov 2010",
}

@Article{Li:2011:TIG,
  author =       "Xianfeng Li and Robert A. Latour",
  title =        "The temperature intervals with global exchange of
                 replicas empirical accelerated sampling method:
                 {Parameter} sensitivity and extension to a complex
                 molecular system",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "6",
  pages =        "1091--1100",
  day =          "30",
  month =        apr,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21689",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:32 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "14 Oct 2010",
}

@Article{Chang:2011:ADN,
  author =       "Jee-Gong Chang and Hsin-Tsung Chen and Shin-Pon Ju and
                 Ching-Sheng Chang and Meng-Hsiung Weng",
  title =        "Adsorption and dissociation of {NH$_3$} on clean and
                 hydroxylated {TiO$_2$} rutile (110) surfaces: a
                 computational study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "6",
  pages =        "1101--1112",
  day =          "30",
  month =        apr,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21690",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:32 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "4 Nov 2010",
}

@Article{Rao:2011:PIS,
  author =       "Francesco Rao",
  title =        "Protein inherent structures by different minimization
                 strategies",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "6",
  pages =        "1113--1116",
  day =          "30",
  month =        apr,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21691",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:32 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "4 Nov 2010",
}

@Article{Swart:2011:IID,
  author =       "Marcel Swart and Miquel Sol{\`a} and F. Matthias
                 Bickelhaupt",
  title =        "Inter- and intramolecular dispersion interactions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "6",
  pages =        "1117--1127",
  day =          "30",
  month =        apr,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21693",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:32 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  note =         "See corrigendum \cite{Swart:2013:CII}.",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "4 Nov 2010",
}

@Article{Tuer:2011:TDV,
  author =       "Adam Tuer and Serguei Krouglov and Richard Cisek and
                 Danielle Tokarz and Virginijus Barzda",
  title =        "Three-dimensional visualization of the first
                 hyperpolarizability tensor",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "6",
  pages =        "1128--1134",
  day =          "30",
  month =        apr,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21694",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:32 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 Nov 2010",
}

@Article{Lettieri:2011:EFB,
  author =       "Steven Lettieri and Artem B. Mamonov and Daniel M.
                 Zuckerman",
  title =        "Extending fragment-based free energy calculations with
                 library {Monte Carlo} simulation: {Annealing} in
                 interaction space",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "6",
  pages =        "1135--1143",
  day =          "30",
  month =        apr,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21695",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:32 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "29 Nov 2010",
}

@Article{Zapata-Rivera:2011:ESR,
  author =       "Jhon Zapata-Rivera and Rosa Caballol and Carmen J.
                 Calzado",
  title =        "Electronic structure and relative stability of 1:1
                 {Cu-O$_2$} adducts from difference-dedicated
                 configuration interaction calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "6",
  pages =        "1144--1158",
  day =          "30",
  month =        apr,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21697",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:32 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "4 Nov 2010",
}

@Article{Li:2011:ICC,
  author =       "Huifang Li and Laibin Zhang and Li Han and Wenming Sun
                 and Yuxiang Bu",
  title =        "Internucleotide {$J$}-couplings and chemical shifts of
                 the {N\bond{}H\dottedbond{}N} hydrogen-bonds in the
                 radiation-damaged guanine-cytosine base pairs",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "6",
  pages =        "1159--1169",
  day =          "30",
  month =        apr,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21699",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:32 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "29 Nov 2010",
}

@Article{Wang:2011:MMB,
  author =       "Meiyan Wang and Lin Cheng and Jinping Wang and Zhijian
                 Wu",
  title =        "Mechanism of methylacetylene bisselenation catalyzed
                 by palladium complex from density functional study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "6",
  pages =        "1170--1177",
  day =          "30",
  month =        apr,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21700",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:32 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "4 Nov 2010",
}

@Article{DeLaLande:2011:SDA,
  author =       "Aurelien {De La Lande} and Dennis R. Salahub and
                 Jacques Maddaluno and Anthony Scemama and Julien Pilme
                 and Olivier Parisel and Helene Gerard and Michel
                 Caffarel and Jean-Philip Piquemal",
  title =        "Spin-driven activation of dioxygen in various
                 metalloenzymes and their inspired models",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "6",
  pages =        "1178--1182",
  day =          "30",
  month =        apr,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21698",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:32 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "29 Nov 2010",
}

@Article{Seeber:2011:WUF,
  author =       "Michele Seeber and Angelo Felline and Francesco
                 Raimondi and Stefanie Muff and Ran Friedman and
                 Francesco Rao and Amedeo Caflisch and Francesca
                 Fanelli",
  title =        "{Wordom}: a user-friendly program for the analysis of
                 molecular structures, trajectories, and free energy
                 surfaces",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "6",
  pages =        "1183--1194",
  day =          "30",
  month =        apr,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21688",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:32 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "29 Nov 2010",
}

@Article{vanWullen:2011:SMP,
  author =       "Christoph van W{\"u}llen",
  title =        "Shared-memory parallelization of the {TURBOMOLE}
                 programs {AOFORCE}, {ESCF}, and {EGRAD}: {How} to
                 quickly parallelize legacy code",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "6",
  pages =        "1195--1201",
  day =          "30",
  month =        apr,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21692",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:32 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "29 Nov 2010",
}

@Article{Collignon:2011:TPM,
  author =       "Barbara Collignon and Roland Schulz and Jeremy C.
                 Smith and Jerome Baudry",
  title =        "Task-parallel message passing interface implementation
                 of {Autodock4} for docking of very large databases of
                 compounds using high-performance super-computers",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "6",
  pages =        "1202--1209",
  day =          "30",
  month =        apr,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21696",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:32 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 2010",
}

@Article{Li:2011:SPD,
  author =       "Shuyan Li and Lili Xi and Jiazhong Li and Chengqi Wang
                 and Beilei Lei and Yulin Shen and Huanxiang Liu and
                 Xiaojun Yao and Biao Li",
  title =        "In silico prediction of deleterious single amino acid
                 polymorphisms from amino acid sequence",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "7",
  pages =        "1211--1216",
  month =        may,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21701",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:32 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "29 Nov 2010",
}

@Article{Aquino:2011:CTS,
  author =       "Ad{\'e}lia J. A. Aquino and Dana Nachtigallova and
                 Pavel Hobza and Donald G. Truhlar and Christof
                 H{\"a}ttig and Hans Lischka",
  title =        "The charge-transfer states in a stacked nucleobase
                 dimer complex: a benchmark study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "7",
  pages =        "1217--1227",
  month =        may,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21702",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:32 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "29 Nov 2010",
}

@Article{Terakawa:2011:EIV,
  author =       "Tsuyoshi Terakawa and Tomoshi Kameda and Shoji
                 Takada",
  title =        "On easy implementation of a variant of the replica
                 exchange with solute tempering in {GROMACS}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "7",
  pages =        "1228--1234",
  month =        may,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21703",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:32 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "29 Nov 2010",
}

@Article{Li:2011:FPI,
  author =       "Hongping Li and Shuhui Lv and Xiaojuan Liu and Jian
                 Meng",
  title =        "First-principles investigation of {A-B} intersite
                 charge transfer and correlated electrical and magnetic
                 properties in {BiCu$_3$Fe$_4$O$_{12}$}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "7",
  pages =        "1235--1240",
  month =        may,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21704",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:32 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "29 Nov 2010",
}

@Article{Karagiannis:2011:DFS,
  author =       "Efstathios E. Karagiannis and Christos E. Kefalidis
                 and Ioanna Petrakopoulou and Constantinos A. Tsipis",
  title =        "Density functional study of structural, electronic,
                 and optical properties of small bimetallic
                 ruthenium-copper clusters",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "7",
  pages =        "1241--1261",
  month =        may,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21705",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:32 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "29 Nov 2010",
}

@Article{Szalay:2011:FCD,
  author =       "Zs{\'o}fia Szalay and J{\'a}nos Rohonczy",
  title =        "Fast calculation of {DNMR} spectra on {CUDA}-enabled
                 graphics card",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "7",
  pages =        "1262--1270",
  month =        may,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21706",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:32 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "29 Nov 2010",
}

@Article{Zhao:2011:CDL,
  author =       "Li-Zhen Zhao and Wan-Sheng Su and Wen-Cai Lu and C. Z.
                 Wang and K. M. Ho",
  title =        "Competitive diamond-like and endohedral fullerene
                 structures of {Si$_{70}$}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "7",
  pages =        "1271--1278",
  month =        may,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21708",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:32 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "15 Dec 2010",
}

@Article{Liu:2011:EGS,
  author =       "Yang Liu and Huai Sun",
  title =        "Electronic ground states and vibrational frequency
                 shifts of diatomic ligands in heme adducts",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "7",
  pages =        "1279--1285",
  month =        may,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21709",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:32 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "15 Dec 2010",
}

@Article{Ikebe:2011:TTT,
  author =       "Jinzen Ikebe and Koji Umezawa and Narutoshi Kamiya and
                 Takanori Sugihara and Yasushige Yonezawa and Yu Takano
                 and Haruki Nakamura and Junichi Higo",
  title =        "Theory for trivial trajectory parallelization of
                 multicanonical molecular dynamics and application to a
                 polypeptide in water",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "7",
  pages =        "1286--1297",
  month =        may,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21710",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:32 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "15 Dec 2010",
}

@Article{Han:2011:END,
  author =       "Chong Han and Shi-Shen Yan and Xue-Ling Lin and
                 Shu-Jun Hu and Ming-Wen Zhao and Xin-Xin Yao and
                 Yan-Xue Chen and Guo-Lei Liu and Liang-Mo Mei",
  title =        "Effect of native defects and {Co} doping on
                 ferromagnetism in {HfO$_2$}: {First}-principles
                 calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "7",
  pages =        "1298--1302",
  month =        may,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21711",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:32 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "16 Dec 2010",
}

@Article{Bruckner:2011:EAFa,
  author =       "Stefan Bruckner and Stefan Boresch",
  title =        "Efficiency of alchemical free energy simulations. {I}.
                 {A} practical comparison of the exponential formula,
                 thermodynamic integration, and {Bennett}'s acceptance
                 ratio method",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "7",
  pages =        "1303--1319",
  month =        may,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21713",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:32 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "31 Dec 2010",
}

@Article{Bruckner:2011:EAFb,
  author =       "Stefan Bruckner and Stefan Boresch",
  title =        "Efficiency of alchemical free energy simulations.
                 {II}. {Improvements} for thermodynamic integration",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "7",
  pages =        "1320--1333",
  month =        may,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21712",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:32 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "31 Dec 2010",
}

@Article{Ng:2011:PPP,
  author =       "Albert H. Ng and Christopher D. Snow",
  title =        "Polarizable protein packing",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "7",
  pages =        "1334--1344",
  month =        may,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21714",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:32 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 Jan 2011",
}

@Article{Takeuchi:2011:TIO,
  author =       "Hiroshi Takeuchi",
  title =        "A theoretical investigation on optimal structures of
                 ethane clusters {(C$_2$H$_6$ )$_n$} with $ n \leq 25 $
                 and their building-up principle",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "7",
  pages =        "1345--1352",
  month =        may,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21715",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:32 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "16 Dec 2010",
}

@Article{Sakae:2011:PSP,
  author =       "Yoshitake Sakae and Tomoyuki Hiroyasu and Mitsunori
                 Miki and Yuko Okamoto",
  title =        "Protein structure predictions by parallel simulated
                 annealing molecular dynamics using genetic crossover",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "7",
  pages =        "1353--1360",
  month =        may,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21716",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:32 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "18 Jan 2011",
}

@Article{Chen:2011:RBS,
  author =       "Jun-Xian Chen and Chang Kon Kim and Hai Whang Lee and
                 Ying Xue and Chan Kyung Kim",
  title =        "Reexamination of the $ \pi $-bond strengths within
                 {H$_2$C\doublebond{}XH$_n$} systems: a theoretical
                 study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "7",
  pages =        "1361--1367",
  month =        may,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21718",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:32 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "20 Dec 2010",
}

@Article{Fedichev:2011:CEM,
  author =       "P. O. Fedichev and E. G. Getmantsev and L. I.
                 Menshikov",
  title =        "{$ O(N \log N) $} continuous electrostatics method for
                 fast calculation of solvation energies of
                 biomolecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "7",
  pages =        "1368--1376",
  month =        may,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21719",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:32 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/bibnet/subjects/fastmultipole.bib;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  keywords =     "fast multipole method",
  onlinedate =   "31 Dec 2010",
}

@Article{Dieterich:2011:CIS,
  author =       "Johannes M. Dieterich and Bernd Hartke",
  title =        "Composition-induced structural transitions in mixed
                 {Lennard-Jones} clusters: {Global} reparametrization
                 and optimization",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "7",
  pages =        "1377--1385",
  month =        may,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21721",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:32 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Feb 2011",
}

@Article{Fomin:2011:CDL,
  author =       "Eduard S. Fomin",
  title =        "Consideration of data load time on modern processors
                 for the {Verlet} table and linked-cell algorithms",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "7",
  pages =        "1386--1399",
  month =        may,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21722",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:32 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Feb 2011",
}

@Article{Sapay:2011:CCF,
  author =       "Nicolas Sapay and D. Peter Tieleman",
  title =        "Combination of the {CHARMM27} force field with
                 united-atom lipid force fields",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "7",
  pages =        "1400--1410",
  month =        may,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21726",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:32 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "31 Dec 2010",
}

@Article{Rubensson:2011:BAM,
  author =       "Emanuel H. Rubensson and Elias Rudberg",
  title =        "Bringing about matrix sparsity in linear-scaling
                 electronic structure calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "7",
  pages =        "1411--1423",
  month =        may,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21723",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:32 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Feb 2011",
}

@Article{Hanke:2011:SAU,
  author =       "Felix Hanke",
  title =        "Sensitivity analysis and uncertainty calculation for
                 dispersion corrected density functional theory",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "7",
  pages =        "1424--1430",
  month =        may,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21724",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:32 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Feb 2011",
}

@Article{Brice:2011:ARM,
  author =       "Allyn R. Brice and Brian N. Dominy",
  title =        "Analyzing the robustness of the {MM\slash PBSA} free
                 energy calculation method: {Application} to {DNA}
                 conformational transitions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "7",
  pages =        "1431--1440",
  month =        may,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21727",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:32 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Feb 2011",
}

@Article{Dominikowska:2011:CDA,
  author =       "Justyna Dominikowska and Marcin Palusiak",
  title =        "Cyclooctatetraene dianion --- an artifact?",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "7",
  pages =        "1441--1448",
  month =        may,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21730",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:32 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "27 Jan 2011",
}

@Article{Wu:2011:TMS,
  author =       "Nan-Nan Wu and Chao-Zheng He and Xue-Mei Duan and
                 Jing-Yao Liu",
  title =        "Theoretical mechanistic study on the reaction of {CN}
                 radical with {HNCN}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "7",
  pages =        "1449--1455",
  month =        may,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21736",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:32 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 Jan 2011",
}

@Article{Grimme:2011:EDF,
  author =       "Stefan Grimme and Stephan Ehrlich and Lars Goerigk",
  title =        "Effect of the damping function in dispersion corrected
                 density functional theory",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "7",
  pages =        "1456--1465",
  month =        may,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21759",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:32 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Mar 2011",
}

@Article{Yap:2011:PDO,
  author =       "Chun Wei Yap",
  title =        "{PaDEL-descriptor}: an open source software to
                 calculate molecular descriptors and fingerprints",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "7",
  pages =        "1466--1474",
  month =        may,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21707",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:32 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "17 Dec 2010",
}

@Article{Karimi-Varzaneh:2011:IMD,
  author =       "Hossein Ali Karimi-Varzaneh and Hu-Jun Qian and Xiaoyu
                 Chen and Paola Carbone and Florian M{\"u}ller-Plathe",
  title =        "{IBIsCO}: a molecular dynamics simulation package for
                 coarse-grained simulation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "7",
  pages =        "1475--1487",
  month =        may,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21717",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:32 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 Jan 2011",
}

@Article{Unni:2011:WSS,
  author =       "Samir Unni and Yong Huang and Robert M. Hanson and
                 Malcolm Tobias and Sriram Krishnan and Wilfred W. Li
                 and Jens E. Nielsen and Nathan A. Baker",
  title =        "{Web} servers and services for electrostatics
                 calculations with {APBS} and {PDB2PQR}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "7",
  pages =        "1488--1491",
  month =        may,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21720",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:32 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Feb 2011",
}

@Article{Gilbert:2011:TOG,
  author =       "Thomas M. Gilbert",
  title =        "Testing the {ONIOM G2R3} model against donor--acceptor
                 dissociation energies of group 13--15 complexes:
                 {Accuracy} comparable to {CCSD(T)\slash aug-CC-pVTZ} at
                 a fraction of the resource cost",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "8",
  pages =        "1493--1499",
  month =        jun,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21725",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:33 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "15 Feb 2011",
}

@Article{Qu:2011:VSS,
  author =       "Zheng-Wang Qu and Hui Zhu and Volkhard May",
  title =        "Vibrational spectral signatures of peptide secondary
                 structures: {$N$}-methylation and side chain hydrogen
                 bond in cyclosporin {A}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "8",
  pages =        "1500--1518",
  month =        jun,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21728",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:33 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 Feb 2011",
}

@Article{Plumley:2011:CBF,
  author =       "Joshua A. Plumley and J. J. Dannenberg",
  title =        "A comparison of the behavior of functional\slash basis
                 set combinations for hydrogen-bonding in the water
                 dimer with emphasis on basis set superposition error",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "8",
  pages =        "1519--1527",
  month =        jun,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21729",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:33 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "15 Feb 2011",
}

@Article{Berski:2011:ELF,
  author =       "Slawomir Berski and Zdzislaw Latajka and Agnieszka J.
                 Gordon",
  title =        "Electron localization function and electron
                 localizability indicator applied to study the bonding
                 in the peroxynitrous acid {HOONO}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "8",
  pages =        "1528--1540",
  month =        jun,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21731",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:33 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Feb 2011",
}

@Article{Long:2011:CSU,
  author =       "Stephen M. Long and Tran T. Tran and Peter Adams and
                 Paul Darwen and Mark L. Smythe",
  title =        "Conformational searching using a population-based
                 incremental learning algorithm",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "8",
  pages =        "1541--1549",
  month =        jun,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21732",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:33 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Feb 2011",
}

@Article{Halbert:2011:SGB,
  author =       "St{\'e}phanie Halbert and Carine Clavagu{\'e}ra and
                 Guy Bouchoux",
  title =        "The shape of gaseous $n$-butylbenzene: {Assessment} of
                 computational methods and comparison with experiments",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "8",
  pages =        "1550--1560",
  month =        jun,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21733",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:33 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "15 Feb 2011",
}

@Article{Ghillemijn:2011:SCH,
  author =       "Dieter Ghillemijn and Patrick Bultinck and Dimitri
                 {Van Neck} and Paul W. Ayers",
  title =        "A self-consistent {Hirshfeld} method for the atom in
                 the molecule based on minimization of information
                 loss",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "8",
  pages =        "1561--1567",
  month =        jun,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21734",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:33 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "15 Feb 2011",
}

@Article{Yakhanthip:2011:TIN,
  author =       "Thanisorn Yakhanthip and Siriporn Jungsuttiwong and
                 Supawadee Namuangruk and Nawee Kungwan and Vinich
                 Promarak and Taweesak Sudyoadsuk and Palita
                 Kochpradist",
  title =        "Theoretical investigation of novel carbazole-fluorene
                 based {D-$ \pi $-A} conjugated organic dyes as
                 dye-sensitizer in dye-sensitized solar cells {(DSCs)}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "8",
  pages =        "1568--1576",
  month =        jun,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21735",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:33 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Feb 2011",
}

@Article{Yu:2011:ETS,
  author =       "Le Yu and Wensheng Bian",
  title =        "Extensive theoretical study on electronically excited
                 states and predissociation mechanisms of sulfur
                 monoxide including spin--orbit coupling",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "8",
  pages =        "1577--1588",
  month =        jun,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21737",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:33 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Feb 2011",
}

@Article{Artemova:2011:FCA,
  author =       "Svetlana Artemova and Sergei Grudinin and Stephane
                 Redon",
  title =        "Fast construction of assembly trees for molecular
                 graphs",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "8",
  pages =        "1589--1598",
  month =        jun,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21738",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:33 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "15 Feb 2011",
}

@Article{Pelloni:2011:RCM,
  author =       "Stefano Pelloni and Rapha{\"e}l Carion and Vincent
                 Li{\'e}geois and Paolo Lazzeretti",
  title =        "The ring current model of the pentaprismane molecule",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "8",
  pages =        "1599--1611",
  month =        jun,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21739",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:33 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Mar 2011",
}

@Article{Guo:2011:PPF,
  author =       "Jianxiu Guo and Nini Rao and Guangxiong Liu and Yong
                 Yang and Gang Wang",
  title =        "Predicting protein folding rates using the concept of
                 {Chou}'s pseudo amino acid composition",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "8",
  pages =        "1612--1617",
  month =        jun,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21740",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:33 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  note =         "This article has been retracted: see
                 \cite{Guo:2012:RPP}.",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "15 Feb 2011",
}

@Article{Hahnke:2011:PASa,
  author =       "Volker H{\"a}hnke and Alexander Klenner and Friedrich
                 Rippmann and Gisbert Schneider",
  title =        "Pharmacophore alignment search tool: {Influence} of
                 the third dimension on text-based similarity
                 searching",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "8",
  pages =        "1618--1634",
  month =        jun,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21742",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:33 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "15 Feb 2011",
}

@Article{Hahnke:2011:PASb,
  author =       "Volker H{\"a}hnke and Gisbert Schneider",
  title =        "Pharmacophore alignment search tool: {Influence} of
                 scoring systems on text-based similarity searching",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "8",
  pages =        "1635--1647",
  month =        jun,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21741",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:33 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "15 Feb 2011",
}

@Article{Mok:2011:FCS,
  author =       "Daniel K. W. Mok and Edmond P. F. Lee and Foo-Tim Chau
                 and John M. Dyke",
  title =        "{Franck--Condon} simulation of the photoelectron
                 spectrum of {AsCl$_2$} and the photodetachment spectrum
                 of {AsCl} employing {UCCSD(T)-F12a} potential energy
                 functions: {IE} and {EA} of {AsCl$_2$}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "8",
  pages =        "1648--1660",
  month =        jun,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21743",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:33 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "15 Feb 2011",
}

@Article{Ohyama:2011:SIB,
  author =       "Tatsuya Ohyama and Masato Hayakawa and Shin Nishikawa
                 and Noriyuki Kurita",
  title =        "Specific interactions between lactose repressor
                 protein and {DNA} affected by ligand binding: {Ab}
                 initio molecular orbital calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "8",
  pages =        "1661--1670",
  month =        jun,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21744",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:33 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "15 Feb 2011",
}

@Article{Chuang:2011:IBS,
  author =       "Yao-Yuan Chuang and Sheng-Min Chen",
  title =        "Infinite basis set extrapolation for double hybrid
                 density functional theory 1: {Effect} of applying
                 various extrapolation functions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "8",
  pages =        "1671--1679",
  month =        jun,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21745",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:33 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "15 Feb 2011",
}

@Article{Liang:2011:PSC,
  author =       "Shide Liang and Yaoqi Zhou and Nick Grishin and Daron
                 M. Standley",
  title =        "Protein side chain modeling with orientation-dependent
                 atomic force fields derived by series expansions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "8",
  pages =        "1680--1686",
  month =        jun,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21747",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:33 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "4 Mar 2011",
}

@Article{Liu:2011:CTT,
  author =       "Hongmei Liu and Zhenzhen Zhao and Nan Wang and Cui Yu
                 and Jianwei Zhao",
  title =        "Can the transition from tunneling to hopping in
                 molecular junctions be predicted by theoretical
                 calculation?",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "8",
  pages =        "1687--1693",
  month =        jun,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21749",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:33 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Mar 2011",
}

@Article{Lin:2011:NIP,
  author =       "Sen Lin and Daiqian Xie",
  title =        "New ab initio potential energy surfaces for both the
                 ground {({\~X}$^1$A')} and excited {({\~A}$^1$A'')}
                 electronic states of {HSiCl} and the absorption and
                 emission spectra of {HSiCl\slash DSiCl}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "8",
  pages =        "1694--1702",
  month =        jun,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21751",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:33 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Mar 2011",
}

@Article{Courcot:2011:OMMb,
  author =       "Blandine Courcot and Adam J. Bridgeman",
  title =        "Optimization of a molecular mechanics force field for
                 type-{II} polyoxometalates focussing on electrostatic
                 interactions: a case study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "8",
  pages =        "1703--1710",
  month =        jun,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21752",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:33 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Mar 2011",
}

@Article{Legenski:2011:FFM,
  author =       "Nicole Legenski and Chenggang Zhou and Qingfan Zhang
                 and Bo Han and Jinping Wu and Liang Chen and Hansong
                 Cheng and Robert C. Forrey",
  title =        "Force fields for metallic clusters and nanoparticles",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "8",
  pages =        "1711--1720",
  month =        jun,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21753",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:33 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Mar 2011",
}

@Article{Szarek:2011:MED,
  author =       "Pawe{\l} Szarek and Ludwik Komorowski",
  title =        "Modeling the electron density kernels",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "8",
  pages =        "1721--1724",
  month =        jun,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21754",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:33 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "15 Feb 2011",
}

@Article{Altarawneh:2011:RCH,
  author =       "Mohammednoor Altarawneh and Ala'A H. Al-Muhtaseb and
                 Bogdan Z. Dlugogorski and Eric M. Kennedy and John C.
                 Mackie",
  title =        "Rate constants for hydrogen abstraction reactions by
                 the hydroperoxyl radical from methanol, ethenol,
                 acetaldehyde, toluene, and phenol",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "8",
  pages =        "1725--1733",
  month =        jun,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21756",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:33 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Mar 2011",
}

@Article{Lingam:2011:SEB,
  author =       "Ch. Bheema Lingam and K. Ramesh Babu and Surya P.
                 Tewari and G. Vaitheeswaran",
  title =        "Structural, electronic, bonding, and elastic
                 properties of {NH$_3$BH$_3$}: a density functional
                 study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "8",
  pages =        "1734--1742",
  month =        jun,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21757",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:33 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "21 Mar 2011",
}

@Article{Wallnoefer:2011:CSF,
  author =       "Hannes G. Wallnoefer and Klaus R. Liedl and Thomas
                 Fox",
  title =        "A challenging system: {Free} energy prediction for
                 factor {Xa}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "8",
  pages =        "1743--1752",
  month =        jun,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21758",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:33 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "4 Mar 2011",
}

@Article{Ding:2011:FSE,
  author =       "Zongling Ding and Jun Jiang and Huaizhong Xing and
                 Haibo Shu and Yan Huang and Xiaoshuang Chen and Wei
                 Lu",
  title =        "The finite-size effect on the transport properties in
                 edge-modified graphene nanoribbon-based molecular
                 devices",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "8",
  pages =        "1753--1759",
  month =        jun,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21760",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:33 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 Feb 2011",
}

@Article{Zhang:2011:IIR,
  author =       "Chaoyang Zhang and Xiaolin Wang and Mingfei Zhou",
  title =        "Isomers and isomerization reactions of four nitro
                 derivatives of methane",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "8",
  pages =        "1760--1768",
  month =        jun,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21762",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:33 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "21 Mar 2011",
}

@Article{Sheppard:2011:PWN,
  author =       "Daniel Sheppard and Graeme Henkelman",
  title =        "Paths to which the nudged elastic band converges",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "8",
  pages =        "1769--1771",
  month =        jun,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21748",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:33 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  note =         "See reply \cite{Quapp:2011:RCS}.",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "15 Feb 2011",
}

@Article{Quapp:2011:RCS,
  author =       "Wolfgang Quapp and Josep Maria Bofill",
  title =        "Reply to the comment by {Sheppard} and {Henkelman} on
                 the nudged elastic band method",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "8",
  pages =        "1772--1773",
  month =        jun,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21746",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:33 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  note =         "See \cite{Sheppard:2011:PWN}.",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "15 Feb 2011",
}

@Article{DeLaPierre:2011:PSF,
  author =       "M. {De La Pierre} and R. Orlando and L. Maschio and K.
                 Doll and P. Ugliengo and R. Dovesi",
  title =        "Performance of six functionals {(LDA, PBE, PBESOL,
                 B3LYP, PBE0, and WC1LYP)} in the simulation of
                 vibrational and dielectric properties of crystalline
                 compounds. {The} case of forsterite {Mg$_2$SiO$_4$}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "9",
  pages =        "1775--1784",
  day =          "15",
  month =        jul,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21750",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:33 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "5 Apr 2011",
}

@Article{Goldstein:2011:NHA,
  author =       "Moshe Goldstein and Erick Fredj and R. Benny Gerber",
  title =        "A new hybrid algorithm for finding the lowest minima
                 of potential surfaces: {Approach} and application to
                 peptides",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "9",
  pages =        "1785--1800",
  day =          "15",
  month =        jul,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21755",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:33 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "31 Mar 2011",
}

@Article{Steiner:2011:CBF,
  author =       "Denise Steiner and Chris Oostenbrink and
                 Fran{\c{c}}ois Diederich and Martina Z{\"u}rcher and
                 Wilfred F. van Gunsteren",
  title =        "Calculation of binding free energies of inhibitors to
                 plasmepsin {II}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "9",
  pages =        "1801--1812",
  day =          "15",
  month =        jul,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21761",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:33 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "12 Apr 2011",
}

@Article{Omar:2011:EOD,
  author =       "Nasr Y. M. Omar and Noorsaadah A. Rahman and
                 Sharifuddin Md Zain",
  title =        "Enantioselective organocatalytic {Diels--Alder}
                 reactions: a density functional theory and kinetic
                 isotope effects study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "9",
  pages =        "1813--1823",
  day =          "15",
  month =        jul,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21763",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:33 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "31 Mar 2011",
}

@Article{Zhang:2011:ABD,
  author =       "Igor Ying Zhang and Jianming Wu and Yi Luo and Xin
                 Xu",
  title =        "Accurate bond dissociation enthalpies by using doubly
                 hybrid {XYG3} functional",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "9",
  pages =        "1824--1838",
  day =          "15",
  month =        jul,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21764",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:33 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "31 Mar 2011",
}

@Article{Mollenhauer:2011:AQC,
  author =       "Doreen Mollenhauer and Johannes Flob and Hans-Ulrich
                 Reissig and Elena Voloshina and Beate Paulus",
  title =        "Accurate quantum-chemical description of gold
                 complexes with pyridine and its derivatives",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "9",
  pages =        "1839--1845",
  day =          "15",
  month =        jul,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21765",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:33 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "5 Apr 2011",
}

@Article{Liu:2011:IMO,
  author =       "Zhiwei Liu and Alexey Teslja and Vojislava
                 Pophristic",
  title =        "An ab initio molecular orbital study of intramolecular
                 hydrogen bonding in ortho-substituted arylamides:
                 {Implications} for the parameterization of molecular
                 mechanics force fields",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "9",
  pages =        "1846--1858",
  day =          "15",
  month =        jul,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21767",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:33 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Apr 2011",
}

@Article{Kim:2011:ECE,
  author =       "Jongtaek Kim and Eunjung Yoo and Sukbok Chang and Yoon
                 Sup Lee",
  title =        "Electronic and chelation effects on the unusual
                 {C2}-methylation of
                 {$N$}-(para-substituted)phenylaziridines with lithium
                 organocuprates",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "9",
  pages =        "1859--1868",
  day =          "15",
  month =        jul,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21768",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:33 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "31 Mar 2011",
}

@Article{Avaltroni:2011:ERS,
  author =       "Fabrice Avaltroni and Clemence Corminboeuf",
  title =        "Efficiency of random search procedures along the
                 silicon cluster series: {Si$_n$} ($ n = 5 $--$ 10 $, $
                 15 $, and $ 20 $ )",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "9",
  pages =        "1869--1875",
  day =          "15",
  month =        jul,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21769",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:33 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "4 Apr 2011",
}

@Article{Rodriguez-Ropero:2011:EMZ,
  author =       "Francisco Rodr{\'\i}guez-Ropero and Marco Fioroni",
  title =        "Effect of {Na$^+$}, {Mg$^{2+}$}, and {Zn$^{2+}$}
                 chlorides on the structural and thermodynamic
                 properties of water\slash $n$-heptane interfaces",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "9",
  pages =        "1876--1886",
  day =          "15",
  month =        jul,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21770",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:33 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Apr 2011",
}

@Article{Czyznikowska:2011:POS,
  author =       "{\.Z}aneta Czy{\.z}nikowska and Wojciech Bartkowiak",
  title =        "Physical origins of the stability of aromatic amino
                 acid core ring-polycyclic hydrocarbon complexes: a
                 post-{Hartree--Fock} and density functional study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "9",
  pages =        "1887--1895",
  day =          "15",
  month =        jul,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21771",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:33 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "5 Apr 2011",
}

@Article{Wu:2011:CSR,
  author =       "Chi-Shiun Wu and Ming-Der Su",
  title =        "A computational study of the reactivities of
                 four-membered heavy carbene systems",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "9",
  pages =        "1896--1906",
  day =          "15",
  month =        jul,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21772",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:33 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Apr 2011",
}

@Article{Lu:2011:RBW,
  author =       "Shao-Yong Lu and Yong-Jun Jiang and Jing Lv and
                 Jian-Wei Zou and Tian-Xing Wu",
  title =        "Role of bridging water molecules in {GSK3$ \beta
                 $}-inhibitor complexes: {Insights} from {QM\slash MM},
                 {MD}, and molecular docking studies",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "9",
  pages =        "1907--1918",
  day =          "15",
  month =        jul,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21775",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:33 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "5 Apr 2011",
}

@Article{DeJong:2011:DEC,
  author =       "Djurre H. {De Jong} and Lars V. Sch{\"a}fer and Alex
                 H. {De Vries} and Siewert J. Marrink and Herman J. C.
                 Berendsen and Helmut Grubm{\"u}ller",
  title =        "Determining equilibrium constants for dimerization
                 reactions from molecular dynamics simulations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "9",
  pages =        "1919--1928",
  day =          "15",
  month =        jul,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21776",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:33 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "5 Apr 2011",
}

@Article{Denning:2011:IHS,
  author =       "Elizabeth J. Denning and U. Deva Priyakumar and
                 Lennart Nilsson and Alexander D. {Mackerell Jr.}",
  title =        "Impact of 2'-hydroxyl sampling on the conformational
                 properties of {RNA}: {Update} of the {CHARMM} all-atom
                 additive force field for {RNA}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "9",
  pages =        "1929--1943",
  day =          "15",
  month =        jul,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21777",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:33 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "5 Apr 2011",
}

@Article{Laoui:2011:WSA,
  author =       "Abdel Laoui and Valery R. Polyakov",
  title =        "{Web} services as applications' integration tool:
                 {QikProp} case study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "9",
  pages =        "1944--1951",
  day =          "15",
  month =        jul,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21778",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:33 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "31 Mar 2011",
}

@Article{VanderWeeen:2011:DPS,
  author =       "Pieter {Van der Wee{\"e}}n and Jan M. Baetens and
                 Bernard {De Baets}",
  title =        "Design and parameterization of a stochastic cellular
                 automaton describing a chemical reaction",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "9",
  pages =        "1952--1961",
  day =          "15",
  month =        jul,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21779",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:33 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "31 Mar 2011",
}

@Article{Ajitha:2011:RSF,
  author =       "Manjaly J. Ajitha and Cherumuttathu H. Suresh",
  title =        "Role of stereoelectronic features of imine and enamine
                 in ({S})-proline catalyzed {Mannich} reaction of
                 acetaldehyde: an in silico study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "9",
  pages =        "1962--1970",
  day =          "15",
  month =        jul,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21780",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:33 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "8 Apr 2011",
}

@Article{Liu:2011:ATD,
  author =       "Wenlan Liu and Volker Settels and Philipp H. P.
                 Harbach and Andreas Dreuw and Reinhold F. Fink and
                 Bernd Engels",
  title =        "Assessment of {TD-DFT}- and {TD-HF}-based approaches
                 for the prediction of exciton coupling parameters,
                 potential energy curves, and electronic characters of
                 electronically excited aggregates",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "9",
  pages =        "1971--1981",
  day =          "15",
  month =        jul,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21781",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:33 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "11 Apr 2011",
}

@Article{Sergiievskyi:2011:MSR,
  author =       "Volodymyr P. Sergiievskyi and Wolfgang Hackbusch and
                 Maxim V. Fedorov",
  title =        "Multigrid solver for the reference interaction site
                 model of molecular liquids theory",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "9",
  pages =        "1982--1992",
  day =          "15",
  month =        jul,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21783",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:33 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "31 Mar 2011",
}

@Article{Pankratyev:2011:HRG,
  author =       "Evgeniy Yu. Pankratyev and Artur R. Tulyabaev and
                 Leonard M. Khalilov",
  title =        "How reliable are {GIAO} calculations of {$^1$H} and
                 {$^{13}$C} {NMR} chemical shifts? {A} statistical
                 analysis and empirical corrections at {DFT (PBE/3z)}
                 level",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "9",
  pages =        "1993--1997",
  day =          "15",
  month =        jul,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21786",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:33 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "5 Apr 2011",
}

@Article{Ruiz:2011:ECC,
  author =       "Eliseo Ruiz",
  title =        "Exchange coupling constants using density functional
                 theory: {Long}-range corrected functionals",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "9",
  pages =        "1998--2004",
  day =          "15",
  month =        jul,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21788",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:33 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "5 Apr 2011",
}

@Article{Yu:2011:AMA,
  author =       "Guangtao Yu and Xu-Ri Huang and Wei Chen and
                 Chia-Chung Sun",
  title =        "Alkali metal atom-aromatic ring: a novel interaction
                 mode realizes large first hyperpolarizabilities of
                 {M@AR (M = Li, Na, and K, AR = pyrrole, indole,
                 thiophene, and benzene)}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "9",
  pages =        "2005--2011",
  day =          "15",
  month =        jul,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21789",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:33 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "11 Apr 2011",
}

@Article{Wang:2011:ELP,
  author =       "Yin-Feng Wang and Wei Chen and Guang-Tao Yu and Zhi-Ru
                 Li and Di Wu and Chia-Chung Sun",
  title =        "Evolution of lone pair of excess electrons inside
                 molecular cages with the deformation of the cage in {$
                 e_2 $ @C$_{60}$F$_{60}$} systems",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "9",
  pages =        "2012--2021",
  day =          "15",
  month =        jul,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21792",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:33 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "5 Apr 2011",
}

@Article{Simpson:2011:EIC,
  author =       "Darren J. Simpson and Thomas Bredow and Anand P.
                 Chandra and Giuseppe P. Cavallaro and Andrea R.
                 Gerson",
  title =        "The effect of iron and copper impurities on the
                 wettability of sphalerite (110) surface",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "9",
  pages =        "2022--2030",
  day =          "15",
  month =        jul,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21799",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:33 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "4 Apr 2011",
}

@Article{Abraham:2011:OPM,
  author =       "Mark J. Abraham and Jill E. Gready",
  title =        "Optimization of parameters for molecular dynamics
                 simulation using smooth particle-mesh {Ewald} in
                 {GROMACS 4.5}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "9",
  pages =        "2031--2040",
  day =          "15",
  month =        jul,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21773",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:33 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "5 Apr 2011",
}

@Article{Abraham:2011:PEG,
  author =       "Mark J. Abraham",
  title =        "Performance enhancements for {GROMACS} nonbonded
                 interactions on {BlueGene}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "9",
  pages =        "2041--2046",
  day =          "15",
  month =        jul,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21766",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:33 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "5 Apr 2011",
}

@Article{Ling:2011:STC,
  author =       "Sanliang Ling and Maciej Gutowski",
  title =        "{SSC}: a tool for constructing libraries for
                 systematic screening of conformers",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "9",
  pages =        "2047--2054",
  day =          "15",
  month =        jul,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21774",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:33 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "31 Mar 2011",
}

@Article{Huang:2011:IQD,
  author =       "Zhaowei Huang and Hui Sun and Houyu Zhang and Yue Wang
                 and Fei Li",
  title =        "$ \pi $--$ \pi $ interaction of quinacridone
                 derivatives",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "10",
  pages =        "2055--2063",
  day =          "30",
  month =        jul,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21782",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:34 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "3 May 2011",
}

@Article{Baranov:2011:ELD,
  author =       "Alexey I. Baranov and Miroslav Kohout",
  title =        "Electron localization and delocalization indices for
                 solids",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "10",
  pages =        "2064--2076",
  day =          "30",
  month =        jul,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21784",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:34 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "29 Apr 2011",
}

@Article{Selvam:2011:MZI,
  author =       "Lalitha Selvam and Fang Fang Chen and Feng Wang",
  title =        "Methylation of zebularine investigated using density
                 functional theory calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "10",
  pages =        "2077--2083",
  day =          "30",
  month =        jul,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21785",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:34 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "3 May 2011",
}

@Article{Smiatek:2011:CFE,
  author =       "Jens Smiatek and Andreas Heuer",
  title =        "Calculation of free energy landscapes: a histogram
                 reweighted metadynamics approach",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "10",
  pages =        "2084--2096",
  day =          "30",
  month =        jul,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21790",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:34 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "15 Apr 2011",
}

@Article{Rathore:2011:MMS,
  author =       "R. S. Rathore and P. Aparoy and P. Reddanna and A. K.
                 Kondapi and M. Rami Reddy",
  title =        "Minimum {MD} simulation length required to achieve
                 reliable results in free energy perturbation
                 calculations: {Case} study of relative binding free
                 energies of fructose-1,6-bisphosphatase inhibitors",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "10",
  pages =        "2097--2103",
  day =          "30",
  month =        jul,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21791",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:34 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "18 Apr 2011",
}

@Article{Ramirez-Anguita:2011:VTS,
  author =       "Juan M. Ram{\'\i}rez-Anguita and {\`A}ngels
                 Gonz{\'a}lez-Lafont and Jos{\'e} M. Lluch",
  title =        "Variational transition-state theory study of the rate
                 constant of the {DMS$ \cdot $OH} scavenging reaction by
                 {O$_2$}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "10",
  pages =        "2104--2118",
  day =          "30",
  month =        jul,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21793",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:34 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "3 May 2011",
}

@Article{Iliff:2011:POA,
  author =       "Hadley A. Iliff and Diane L. Lynch and Evangelia
                 Kotsikorou and Patricia H. Reggio",
  title =        "Parameterization of {Org27569}: an allosteric
                 modulator of the cannabinoid {CB$_1$G} protein-coupled
                 receptor",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "10",
  pages =        "2119--2126",
  day =          "30",
  month =        jul,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21794",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:34 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "27 Apr 2011",
}

@Article{Zhang:2011:DPP,
  author =       "Peng Zhang and Peng Bao and Jiali Gao",
  title =        "Dipole preserving and polarization consistent
                 charges",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "10",
  pages =        "2127--2139",
  day =          "30",
  month =        jul,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21795",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:34 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "3 May 2011",
}

@Article{Burger:2011:EPP,
  author =       "Steven K. Burger and Paul W. Ayers",
  title =        "Empirical prediction of protein {$ p K_a $} values
                 with residue mutation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "10",
  pages =        "2140--2148",
  day =          "30",
  month =        jul,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21796",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:34 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "27 Apr 2011",
}

@Article{Grosdidier:2011:FDU,
  author =       "Aur{\'e}lien Grosdidier and Vincent Zoete and Olivier
                 Michielin",
  title =        "Fast docking using the {CHARMM} force field with
                 {EADock DSS}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "10",
  pages =        "2149--2159",
  day =          "30",
  month =        jul,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21797",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:34 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "3 May 2011",
}

@Article{DeBeer:2011:MDS,
  author =       "Stephanie B. A. {De Beer} and Alice Gl{\"A}ttli and
                 Johannes Hutzler and Nico P. E. Vermeulen and Chris
                 Oostenbrink",
  title =        "Molecular dynamics simulations and free energy
                 calculations on the enzyme 4-hydroxyphenylpyruvate
                 dioxygenase",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "10",
  pages =        "2160--2169",
  day =          "30",
  month =        jul,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21798",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:34 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "11 Apr 2011",
}

@Article{Kesharwani:2011:PSE,
  author =       "Manoj K. Kesharwani and Bishwajit Ganguly",
  title =        "Probing the structural and electronic effects to
                 stabilize nonplanar forms of thioamide derivatives: a
                 computational study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "10",
  pages =        "2170--2176",
  day =          "30",
  month =        jul,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21800",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:34 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "11 Apr 2011",
}

@Article{Labat:2011:RNE,
  author =       "Fr{\'e}d{\'e}ric Labat and Claude Pouchan and Carlo
                 Adamo and Gustavo E. Scuseria",
  title =        "Role of nonlocal exchange in molecular crystals: the
                 case of two proton-ordered phases of ice",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "10",
  pages =        "2177--2185",
  day =          "30",
  month =        jul,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21801",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:34 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "3 May 2011",
}

@Article{Silva:2011:HFO,
  author =       "Alexander M. Silva and Itamar {Borges Jr.}",
  title =        "How to find an optimum cluster size through
                 topological site properties: {MoS$_x$} model clusters",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "10",
  pages =        "2186--2194",
  day =          "30",
  month =        jul,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21802",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:34 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 Apr 2011",
}

@Article{Sviatenko:2011:TRC,
  author =       "Liudmila Sviatenko and Olexandr Isayev and Leonid Gorb
                 and Frances Hill and Jerzy Leszczynski",
  title =        "Toward robust computational electrochemical predicting
                 the environmental fate of organic pollutants",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "10",
  pages =        "2195--2203",
  day =          "30",
  month =        jul,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21803",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:34 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "3 May 2011",
}

@Article{Pissurlenkar:2011:EQQ,
  author =       "Raghuvir R. S. Pissurlenkar and Vijay M. Khedkar and
                 Radhakrishnan P. Iyer and Evans C. Coutinho",
  title =        "Ensemble {QSAR}: a { QSAR} method based on
                 conformational ensembles and metric descriptors",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "10",
  pages =        "2204--2218",
  day =          "30",
  month =        jul,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21804",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:34 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "21 Apr 2011",
}

@Article{Forti:2011:CCI,
  author =       "Flavio Forti and Leonardo Boechi and Dario A. Estrin
                 and Marcelo A. Marti",
  title =        "Comparing and combining implicit ligand sampling with
                 multiple steered molecular dynamics to study ligand
                 migration processes in heme proteins",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "10",
  pages =        "2219--2231",
  day =          "30",
  month =        jul,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21805",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:34 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "3 May 2011",
}

@Article{Seetin:2011:ART,
  author =       "Matthew G. Seetin and David H. Mathews",
  title =        "Automated {RNA} tertiary structure prediction from
                 secondary structure and low-resolution restraints",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "10",
  pages =        "2232--2244",
  day =          "30",
  month =        jul,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21806",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:34 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "21 Apr 2011",
}

@Article{Grebner:2011:ETS,
  author =       "Christoph Grebner and Johannes Becker and Svetlana
                 Stepanenko and Bernd Engels",
  title =        "Efficiency of tabu-search-based conformational search
                 algorithms",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "10",
  pages =        "2245--2253",
  day =          "30",
  month =        jul,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21807",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:34 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "3 May 2011",
}

@Article{Anisimov:2011:QMB,
  author =       "Victor M. Anisimov and Claudio N. Cavasotto",
  title =        "Quantum mechanical binding free energy calculation for
                 phosphopeptide inhibitors of the {Lck SH2} domain",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "10",
  pages =        "2254--2263",
  day =          "30",
  month =        jul,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21808",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:34 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "11 Apr 2011",
}

@Article{Uejima:2011:AQM,
  author =       "Yutaka Uejima and Tomoharu Terashima and Ryo Maezono",
  title =        "Acceleration of a {QM\slash MM-QMC} simulation using
                 {GPU}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "10",
  pages =        "2264--2272",
  day =          "30",
  month =        jul,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21809",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:34 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "3 May 2011",
}

@Article{Balius:2011:IED,
  author =       "Trent E. Balius and Sudipto Mukherjee and Robert C.
                 Rizzo",
  title =        "Implementation and evaluation of a docking-rescoring
                 method using molecular footprint comparisons",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "10",
  pages =        "2273--2289",
  day =          "30",
  month =        jul,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21814",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:34 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "3 May 2011",
}

@Article{Lin:2011:CSS,
  author =       "Zhixiong Lin and Wilfred {F. Van} Gunsteren and Haiyan
                 Liu",
  title =        "Conformational state-specific free energy differences
                 by one-step perturbation: {Protein} secondary structure
                 preferences of the {GROMOS 43A1} and {53A6} force
                 fields",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "10",
  pages =        "2290--2297",
  day =          "30",
  month =        jul,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21818",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:34 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "3 May 2011",
}

@Article{Zhu:2011:CSE,
  author =       "Weihua Zhu and Chenchen Zhang and Tao Wei and Heming
                 Xiao",
  title =        "Computational study of energetic nitrogen-rich
                 derivatives of 1,1'- and 5,5'-bridged ditetrazoles",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "10",
  pages =        "2298--2312",
  day =          "30",
  month =        jul,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21819",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:34 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "3 May 2011",
}

@Article{Wilkinson:2011:AGU,
  author =       "Karl A. Wilkinson and Paul Sherwood and Martyn F.
                 Guest and Kevin J. Naidoo",
  title =        "Acceleration of the {GAMESS-UK} electronic structure
                 package on graphical processing units",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "10",
  pages =        "2313--2318",
  day =          "30",
  month =        jul,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21815",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:34 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "3 May 2011",
}

@Article{Michaud-Agrawal:2011:MTA,
  author =       "Naveen Michaud-Agrawal and Elizabeth J. Denning and
                 Thomas B. Woolf and Oliver Beckstein",
  title =        "{MDAnalysis}: a toolkit for the analysis of molecular
                 dynamics simulations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "10",
  pages =        "2319--2327",
  day =          "30",
  month =        jul,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21787",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:34 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "15 Apr 2011",
}

@Article{Jacob:2011:PSF,
  author =       "Christoph R. Jacob and S. Maya Beyhan and Rosa E. Bulo
                 and Andr{\'e} Severo Pereira Gomes and Andreas W.
                 G{\"o}tz and Karin Kiewisch and Jetze Sikkema and Lucas
                 Visscher",
  title =        "{PyADF} --- a scripting framework for multiscale
                 quantum chemistry",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "10",
  pages =        "2328--2338",
  day =          "30",
  month =        jul,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21810",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:34 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "3 May 2011",
}

@Article{Laury:2011:HVF,
  author =       "Marie L. Laury and Scott E. Boesch and Ian Haken and
                 Pankaj Sinha and Ralph A. Wheeler and Angela K.
                 Wilson",
  title =        "Harmonic vibrational frequencies: {Scale} factors for
                 pure, hybrid, hybrid meta, and double-hybrid
                 functionals in conjunction with correlation consistent
                 basis sets",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "11",
  pages =        "2339--2347",
  month =        aug,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21811",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:35 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 May 2011",
}

@Article{Wang:2011:MDS,
  author =       "Yuhang Wang and Jason A. Wallace and Peter H. Koenig
                 and Jana K. Shen",
  title =        "Molecular dynamics simulations of ionic and nonionic
                 surfactant micelles with a generalized {Born}
                 implicit-solvent model",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "11",
  pages =        "2348--2358",
  month =        aug,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21813",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:35 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "4 May 2011",
}

@Article{Zoete:2011:SFF,
  author =       "Vincent Zoete and Michel A. Cuendet and Aur{\'e}lien
                 Grosdidier and Olivier Michielin",
  title =        "{SwissParam}: a fast force field generation tool for
                 small organic molecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "11",
  pages =        "2359--2368",
  month =        aug,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21816",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:35 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "3 May 2011",
}

@Article{Petrella:2011:VMS,
  author =       "Robert J. Petrella",
  title =        "A versatile method for systematic conformational
                 searches: {Application} to {CheY}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "11",
  pages =        "2369--2385",
  month =        aug,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21817",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:35 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "6 May 2011",
}

@Article{Roy:2011:QMR,
  author =       "Partha Pratim Roy and Simona Kovarich and Paola
                 Gramatica",
  title =        "{QSAR} model reproducibility and applicability: a case
                 study of rate constants of hydroxyl radical reaction
                 models applied to polybrominated diphenyl ethers and
                 (benzo-)triazoles",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "11",
  pages =        "2386--2396",
  month =        aug,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21820",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:35 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  note =         "See comment \cite{Rayne:2013:LEC} and reply
                 \cite{Gramatica:2013:LER}.",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "3 May 2011",
}

@Article{Denis:2011:ACM,
  author =       "Pablo A. Denis and Federico Iribarne",
  title =        "On the applicability of cluster models to study the
                 chemical reactivity of carbon nanotubes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "11",
  pages =        "2397--2403",
  month =        aug,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21821",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:35 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 May 2011",
}

@Article{Vikas:2011:MIS,
  author =       "Vikas",
  title =        "He molecular ion in a strong time-dependent magnetic
                 field: a current-density functional study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "11",
  pages =        "2404--2413",
  month =        aug,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21822",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:35 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 May 2011",
}

@Article{Chung:2011:CST,
  author =       "Yi-Hsing Chung and Arvin Huang-Te Li and Sheng D.
                 Chao",
  title =        "Computer simulation of trifluoromethane properties
                 with ab initio force field",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "11",
  pages =        "2414--2421",
  month =        aug,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21823",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:35 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 May 2011",
}

@Article{Foroutan-Nejad:2011:DRC,
  author =       "Cina Foroutan-Nejad and Shant Shahbazian and Ferran
                 Feixas and Parviz Rashidi-Ranjbar and Miquel Sol{\`a}",
  title =        "A dissected ring current model for assessing magnetic
                 aromaticity: a general approach for both organic and
                 inorganic rings",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "11",
  pages =        "2422--2431",
  month =        aug,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21824",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:35 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 May 2011",
}

@Article{Li:2011:SPN,
  author =       "Qing-Zhong Li and Jun-Ling Zhao and Bo Jing and Ran Li
                 and Wen-Zuo Li and Jian-Bo Cheng",
  title =        "The structure, properties, and nature of {HArF--HOX (X
                 = F, Cl, Br)} complex: an ab initio study and an
                 unusual short hydrogen bond",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "11",
  pages =        "2432--2440",
  month =        aug,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21826",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:35 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 May 2011",
}

@Article{Roumen:2011:ALB,
  author =       "Luc Roumen and Bram {Van Hoof} and Koen Pieterse and
                 Peter A. J. Hilbers and Erica M. G. Custers and Ralf
                 Plate and Marcel {De Gooyer} and Ilona P. E. Beugels
                 and Judith M. A. Emmen and Dirk Leysen and Jos F. M.
                 Smits and Harry C. J. Ottenheijm and J. J. Rob
                 Hermans",
  title =        "Application of a ligand-based theoretical approach to
                 derive conversion paths and ligand conformations in
                 {CYP11B2}-mediated aldosterone formation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "11",
  pages =        "2441--2448",
  month =        aug,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21827",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:35 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 May 2011",
}

@Article{Boresch:2011:AVW,
  author =       "Stefan Boresch and Stefan Bruckner",
  title =        "Avoiding the {van der Waals} endpoint problem using
                 serial atomic insertion",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "11",
  pages =        "2449--2458",
  month =        aug,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21829",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:35 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 May 2011",
}

@Article{Larin:2011:PAM,
  author =       "Alexander V. Larin",
  title =        "Point atomic multipole moments for simulation of
                 electrostatic potential and field in all-siliceous
                 zeolites",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "11",
  pages =        "2459--2473",
  month =        aug,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21830",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:35 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 May 2011",
}

@Article{Jing:2011:GMM,
  author =       "Qun Jing and Hai-Bin Cao and Gui-Xian Ge and Yuan Xu
                 Wang and Hong-Xia Yan and Zi-Ying Zhang and Yun-Hu
                 Liu",
  title =        "Giant magnetic moment of the core-shell {Co$_{13}$
                 @Mn$_{20}$} clusters: First-principles calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "11",
  pages =        "2474--2478",
  month =        aug,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21831",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:35 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "17 May 2011",
}

@Article{Farrokhpour:2011:TSV,
  author =       "Hossein Farrokhpour and Fariman Fathi",
  title =        "Theoretical study of valance photoelectron spectra of
                 hypoxanthine, xanthine, and caffeine using direct
                 symmetry-adapted cluster\slash configuration
                 interaction methodology",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "11",
  pages =        "2479--2491",
  month =        aug,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21832",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:35 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 May 2011",
}

@Article{Bachorz:2011:MFM,
  author =       "Rafa{\l} A. Bachorz and Florian A. Bischoff and
                 Andreas Gl{\"o}{\ss} and Christof H{\"a}ttig and
                 Sebastian H{\"o}fener and Wim Klopper and David P.
                 Tew",
  title =        "The {MP2-F12} method in the {T URBOMOLE} program
                 package",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "11",
  pages =        "2492--2513",
  month =        aug,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21825",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:35 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "17 May 2011",
}

@Article{Nekouzadeh:2011:TRL,
  author =       "Ali Nekouzadeh and Yoram Rudy",
  title =        "Three-residue loop closure in proteins: a new
                 kinematic method reveals a locus of connected loop
                 conformations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "12",
  pages =        "2515--2525",
  month =        sep,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21812",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:35 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "26 May 2011",
}

@Article{Dryzun:2011:QSC,
  author =       "Chaim Dryzun and Amir Zait and David Avnir",
  title =        "Quantitative symmetry and chirality --- a fast
                 computational algorithm for large structures:
                 {Proteins}, macromolecules, nanotubes, and unit cells",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "12",
  pages =        "2526--2538",
  month =        sep,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21828",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:35 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "26 May 2011",
}

@Article{Liao:2011:NGR,
  author =       "Bo Liao and Benyou Liao and Xinguo Lu and Zhi Cao",
  title =        "A novel graphical representation of protein sequences
                 and its application",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "12",
  pages =        "2539--2544",
  month =        sep,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21833",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:35 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "2 Jun 2011",
}

@Article{Xia:2011:AHE,
  author =       "Futing Xia and Hua Zhu",
  title =        "Alkaline hydrolysis of ethylene phosphate: an ab
                 initio study by supermolecule model and polarizable
                 continuum approach",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "12",
  pages =        "2545--2554",
  month =        sep,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21834",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:35 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 May 2011",
}

@Article{Wu:2011:TSR,
  author =       "Han-Ying Wu and Wan-Fei Cai and Lai-Cai Li and An-Min
                 Tian and Ning-Bew Wong",
  title =        "Theoretical study on the ring-opening isomerization
                 reaction mechanism of the ring isomers of
                 {N$_8$H$_8$}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "12",
  pages =        "2555--2563",
  month =        sep,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21835",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:35 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 May 2011",
}

@Article{Ibrahim:2011:MMS,
  author =       "Mahmoud A. A. Ibrahim",
  title =        "Molecular mechanical study of halogen bonding in drug
                 discovery",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "12",
  pages =        "2564--2574",
  month =        sep,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21836",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:35 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 May 2011",
}

@Article{Fink:2011:PCA,
  author =       "Florian Fink and Jochen Hochrein and Vincent Wolowski
                 and Rainer Merkl and Wolfram Gronwald",
  title =        "{PROCOS}: {Computational} analysis of protein--protein
                 complexes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "12",
  pages =        "2575--2586",
  month =        sep,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21837",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:35 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "31 May 2011",
}

@Article{Fu:2011:AAS,
  author =       "Zheng Fu and Xue Li and Kenneth M. {Merz Jr.}",
  title =        "Accurate assessment of the strain energy in a
                 protein-bound drug using {QM\slash MM X}-ray refinement
                 and converged quantum chemistry",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "12",
  pages =        "2587--2597",
  month =        sep,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21838",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:35 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 May 2011",
}

@Article{Zhang:2011:SGP,
  author =       "Changsheng Zhang and Luhua Lai",
  title =        "{SDOCK}: a global protein-protein docking program
                 using stepwise force-field potentials",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "12",
  pages =        "2598--2612",
  month =        sep,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21839",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:35 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "26 May 2011",
}

@Article{Robinson:2011:WOP,
  author =       "David Robinson and Nicholas A. Besley and Paul O'Shea
                 and Jonathan D. Hirst",
  title =        "Water order profiles on phospholipid\slash cholesterol
                 membrane bilayer surfaces",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "12",
  pages =        "2613--2618",
  month =        sep,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21840",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:35 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Jun 2011",
}

@Article{Luchow:2011:SED,
  author =       "Arne L{\"u}chow and Ren{\'e} Petz",
  title =        "Single electron densities: a new tool to analyze
                 molecular wavefunctions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "12",
  pages =        "2619--2626",
  month =        sep,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21841",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:35 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "2 Jun 2011",
}

@Article{Pietropaolo:2011:CBM,
  author =       "Adriana Pietropaolo and Davide Branduardi and
                 Massimiliano Bonomi and Michele Parrinello",
  title =        "A chirality-based metrics for free-energy calculations
                 in biomolecular systems",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "12",
  pages =        "2627--2637",
  month =        sep,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21842",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:35 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "8 Jun 2011",
}

@Article{Gregori-Puigjane:2011:IMC,
  author =       "Elisabet Gregori-Puigjan{\'e} and Rut Garriga-Sust and
                 Jordi Mestres",
  title =        "Indexing molecules with chemical graph identifiers",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "12",
  pages =        "2638--2646",
  month =        sep,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21843",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:35 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  note =         "See comment \cite{Ihlenfeldt:2012:LEC} and response
                 \cite{Gregori-Puigjane:2012:LER}.",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "6 Jun 2011",
}

@Article{Klenin:2011:DMS,
  author =       "Konstantin V. Klenin and Frank Tristram and Timo
                 Strunk and Wolfgang Wenzel",
  title =        "Derivatives of molecular surface area and volume:
                 {Simple} and exact analytical formulas",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "12",
  pages =        "2647--2653",
  month =        sep,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21844",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:35 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "8 Jun 2011",
}

@Article{PintoDaSilva:2011:TMC,
  author =       "Lu{\'\i}s {Pinto Da Silva} and Joaquim C. G. {Esteves
                 Da Silva}",
  title =        "Theoretical modulation of the color of light emitted
                 by firefly oxyluciferin",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "12",
  pages =        "2654--2663",
  month =        sep,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21845",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:35 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "2 Jun 2011",
}

@Article{Masella:2011:CPF,
  author =       "Michel Masella and Daniel Borgis and Philippe
                 Cuniasse",
  title =        "Combining a polarizable force-field and a
                 coarse-grained polarizable solvent model. {II}.
                 {Accounting} for hydrophobic effects",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "12",
  pages =        "2664--2678",
  month =        sep,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21846",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:35 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "6 Jun 2011",
}

@Article{Gupta:2011:NDI,
  author =       "Rini Gupta and Amalendu Chandra",
  title =        "Nonideality in diffusion of ionic and neutral solutes
                 and hydrogen bond dynamics in dimethyl
                 sulfoxide--chloroform mixtures of varying composition",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "12",
  pages =        "2679--2689",
  month =        sep,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21849",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:35 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "9 Jun 2011",
}

@Article{Granucci:2011:GCI,
  author =       "Giovanni Granucci and Maurizio Persico",
  title =        "Gradients for configuration interaction energies with
                 spin-orbit coupling in a semiempirical framework",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "12",
  pages =        "2690--2696",
  month =        sep,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21850",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:35 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "6 Jun 2011",
}

@Article{Dias:2011:SDP,
  author =       "R. S. Dias and P. Linse and A. A. C. C. Pais",
  title =        "Stepwise disproportionation in polyelectrolyte
                 complexes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "12",
  pages =        "2697--2707",
  month =        sep,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21851",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:35 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "10 Jun 2011",
}

@Article{Al-Muhtaseb:2011:TSU,
  author =       "Ala'a H. Al-Muhtaseb and Mohammednoor Altarawneh and
                 Mansour H. Almatarneh and Raymond A. Poirier and Niveen
                 W. Assaf",
  title =        "Theoretical study on the unimolecular decomposition of
                 thiophenol",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "12",
  pages =        "2708--2715",
  month =        sep,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21852",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:35 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "6 Jun 2011",
}

@Article{Lao:2011:CSU,
  author =       "Ka-un Lao and Chin-hui Yu",
  title =        "A computational study of unique properties of pillar$
                 [n] $ quinones: {Self}-assembly to tubular structures
                 and potential applications as electron acceptors and
                 anion recognizers",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "12",
  pages =        "2716--2726",
  month =        sep,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21853",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:35 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "10 Jun 2011",
}

@Article{Toropova:2011:CQS,
  author =       "A. P. Toropova and A. A. Toropov and E. Benfenati and
                 G. Gini and D. Leszczynska and J. Leszczynski",
  title =        "{CORAL}: {Quantitative} structure--activity
                 relationship models for estimating toxicity of organic
                 compounds in rats",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "12",
  pages =        "2727--2733",
  month =        sep,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21848",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:35 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "8 Jun 2011",
}

@Article{Dlugosz:2011:BDS,
  author =       "Maciej D{\l}ugosz and Pawe{\l} Zieli{\'n}ski and
                 Joanna Trylska",
  title =        "{Brownian} dynamics simulations on {CPU} and {GPU}
                 with {BD\_BOX}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "12",
  pages =        "2734--2744",
  month =        sep,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21847",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:35 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "2 Jun 2011",
}

@Article{Han:2011:RRP,
  author =       "Peipei Han and Kehe Su and Yan Liu and Yanli Wang and
                 Xin Wang and Qingfeng Zeng and Laifei Cheng and Litong
                 Zhang",
  title =        "Reaction rate of propene pyrolysis",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "13",
  pages =        "2745--2755",
  month =        oct,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21854",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:35 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "29 Jun 2011",
}

@Article{Katouda:2011:TLH,
  author =       "Michio Katouda and Masato Kobayashi and Hiromi Nakai
                 and Shigeru Nagase",
  title =        "Two-level hierarchical parallelization of second-order
                 {M{\o}ller--Plesset} perturbation calculations in
                 divide-and-conquer method",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "13",
  pages =        "2756--2764",
  month =        oct,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21855",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:35 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "5 Jul 2011",
}

@Article{Li:2011:REBb,
  author =       "Yang Li and Chang-Sheng Wang",
  title =        "Rapid evaluation of the binding energies between
                 peptide amide and {DNA} base",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "13",
  pages =        "2765--2773",
  month =        oct,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21856",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:35 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "27 Jun 2011",
}

@Article{Ozawa:2011:ICH,
  author =       "Tomonaga Ozawa and Kosuke Okazaki and Kazuo Kitaura",
  title =        "Importance of {CH\slash $ \pi $} hydrogen bonds in
                 recognition of the core motif in proline-recognition
                 domains: An ab initio fragment molecular orbital
                 study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "13",
  pages =        "2774--2782",
  month =        oct,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21857",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:35 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "27 Jun 2011",
}

@Article{Yang:2011:DNS,
  author =       "Pei-Kun Yang",
  title =        "Discrepancy in the near-solute electric dipole moment
                 calculated from the electric field",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "13",
  pages =        "2783--2799",
  month =        oct,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21858",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:35 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "30 Jun 2011",
}

@Article{Du:2011:MMS,
  author =       "Juan Du and Huijun Sun and Lili Xi and Jiazhong Li and
                 Ying Yang and Huanxiang Liu and Xiaojun Yao",
  title =        "Molecular modeling study of checkpoint kinase 1
                 inhibitors by multiple docking strategies and
                 {prime\slash MM--GBSA} calculation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "13",
  pages =        "2800--2809",
  month =        oct,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21859",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:35 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "29 Jun 2011",
}

@Article{Kokubo:2011:IPP,
  author =       "Hironori Kokubo and Toshimasa Tanaka and Yuko
                 Okamoto",
  title =        "Ab initio prediction of protein--ligand binding
                 structures by replica-exchange umbrella sampling
                 simulations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "13",
  pages =        "2810--2821",
  month =        oct,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21860",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:35 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "27 Jun 2011",
}

@Article{Micera:2011:SOC,
  author =       "Giovanni Micera and Eugenio Garribba",
  title =        "Is the spin-orbit coupling important in the prediction
                 of the {$^{51}$V} hyperfine coupling constants of
                 {V$^{IV}$O$^{2+}$} species? {ORCA} versus {Gaussian}
                 performance and biological applications",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "13",
  pages =        "2822--2835",
  month =        oct,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21862",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:35 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "6 Jul 2011",
}

@Article{Vilseck:2011:OSF,
  author =       "Jonah Z. Vilseck and Somisetti V. Sambasivarao and
                 Orlando Acevedo",
  title =        "Optimal scaling factors for {CM1} and {CM3} atomic
                 charges in {RM1}-based aqueous simulations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "13",
  pages =        "2836--2842",
  month =        oct,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21863",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:35 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "5 Jul 2011",
}

@Article{Wan:2011:MDS,
  author =       "Shunzhou Wan and Peter V. Coveney",
  title =        "Molecular dynamics simulation reveals structural and
                 thermodynamic features of kinase activation by cancer
                 mutations within the epidermal growth factor receptor",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "13",
  pages =        "2843--2852",
  month =        oct,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21866",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:35 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "30 Jun 2011",
}

@Article{Eriksen:2011:CPP,
  author =       "Janus J. Eriksen and J{\'o}gvan Magnus H. Olsen and
                 K{\k{e}}stutis Aidas and Hans {\AA}gren and Kurt V.
                 Mikkelsen and Jacob Kongsted",
  title =        "Computational protocols for prediction of solute {NMR}
                 relative chemical shifts. {A} case study of
                 {L}-tryptophan in aqueous solution",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "13",
  pages =        "2853--2864",
  month =        oct,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21867",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:35 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "5 Jul 2011",
}

@Article{Artemova:2011:CNS,
  author =       "Svetlana Artemova and Sergei Grudinin and Stephane
                 Redon",
  title =        "A comparison of neighbor search algorithms for large
                 rigid molecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "13",
  pages =        "2865--2877",
  month =        oct,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21868",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:35 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "5 Jul 2011",
}

@Article{Weill:2011:TCT,
  author =       "Nathanael Weill and Christopher R. Corbeil and Joris
                 W. {De Schutter} and Nicolas Moitessier",
  title =        "Toward a computational tool predicting the
                 stereochemical outcome of asymmetric reactions:
                 {Development} of the molecular mechanics-based program
                 {ACE} and application to asymmetric epoxidation
                 reactions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "13",
  pages =        "2878--2889",
  month =        oct,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21869",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:35 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "6 Jul 2011",
}

@Article{Chen:2011:EPM,
  author =       "Yung-Fou Chen and J. J. Dannenberg",
  title =        "The effect of polarization on multiple hydrogen-bond
                 formation in models of self-assembling materials",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "13",
  pages =        "2890--2895",
  month =        oct,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21870",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:35 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "29 Jun 2011",
}

@Article{Sheng:2011:CCU,
  author =       "Xiao Wei Sheng and Lukasz Mentel and Oleg V. Gritsenko
                 and Evert Jan Baerends",
  title =        "Counterpoise correction is not useful for short and
                 {van der Waals} distances but may be useful at long
                 range",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "13",
  pages =        "2896--2901",
  month =        oct,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21872",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:35 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "6 Jul 2011",
}

@Article{Udagawa:2011:IMD,
  author =       "Taro Udagawa and Shogo Sakai",
  title =        "Ab initio molecular dynamics of protonated water
                 clusters by integrated multicenter molecular-orbital
                 method",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "13",
  pages =        "2902--2908",
  month =        oct,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21875",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:35 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Jul 2011",
}

@Article{Knight:2011:SIS,
  author =       "Jennifer L. Knight and Charles L. {Brooks III}",
  title =        "Surveying implicit solvent models for estimating small
                 molecule absolute hydration free energies",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "13",
  pages =        "2909--2923",
  month =        oct,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21876",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:35 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "6 Jul 2011",
}

@Article{Chavent:2011:GAA,
  author =       "Matthieu Chavent and Antoine Vanel and Alex Tek and
                 Bruno Levy and Sophie Robert and Bruno Raffin and Marc
                 Baaden",
  title =        "{GPU}-accelerated atom and dynamic bond visualization
                 using hyperballs: a unified algorithm for balls,
                 sticks, and hyperboloids",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "13",
  pages =        "2924--2935",
  month =        oct,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21861",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:35 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Jul 2011",
}

@Article{Jacob:2011:DAP,
  author =       "Reed B. Jacob and Casey W. Bullock and Tim Andersen
                 and Owen M. McDougal",
  title =        "{DockoMatic}: {Automated} peptide analog creation for
                 high throughput virtual screening",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "13",
  pages =        "2936--2941",
  month =        oct,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21864",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:35 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "30 Jun 2011",
}

@Article{Xia:2011:MMD,
  author =       "Bing Xia and Zheng-Fu Tai and Yu-Cheng Gu and
                 Bang-Jing Li and Li-Sheng Ding and Yan Zhou",
  title =        "{MyMolDB}: a micromolecular database solution with
                 open source and free components",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "13",
  pages =        "2942--2948",
  month =        oct,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21874",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:35 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "5 Jul 2011",
}

@Article{Chaudret:2011:MBE,
  author =       "Robin Chaudret and Nohad Gresh and Olivier Parisel and
                 Jean-Philip Piquemal",
  title =        "Many-body exchange-repulsion in polarizable molecular
                 mechanics. {I}. orbital-based approximations and
                 applications to hydrated metal cation complexes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "14",
  pages =        "2949--2957",
  day =          "15",
  month =        nov,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21865",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:36 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "25 Jul 2011",
}

@Article{Ganesan:2011:SDE,
  author =       "Narayan Ganesan and Brad A. Bauer and Timothy R. Lucas
                 and Sandeep Patel and Michela Taufer",
  title =        "Structural, dynamic, and electrostatic properties of
                 fully hydrated {DMPC} bilayers from molecular dynamics
                 simulations accelerated with graphical processing units
                 {(GPUs)}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "14",
  pages =        "2958--2973",
  day =          "15",
  month =        nov,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21871",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:36 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "26 Jul 2011",
}

@Article{Gutsev:2011:DFS,
  author =       "G. L. Gutsev and C. A. Weatherford and K. Pradhan and
                 P. Jena",
  title =        "Density functional study of neutral and anionic
                 {AlO$_n$} and {ScO$_n$} with high oxygen content",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "14",
  pages =        "2974--2982",
  day =          "15",
  month =        nov,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21878",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:36 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "25 Jul 2011",
}

@Article{Ravelli:2011:PUS,
  author =       "Davide Ravelli and Daniele Dondi and Maurizio Fagnoni
                 and Angelo Albini and Alessandro Bagno",
  title =        "Predicting the {UV} spectrum of polyoxometalates by
                 {TD-DFT}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "14",
  pages =        "2983--2987",
  day =          "15",
  month =        nov,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21879",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:36 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "18 Jul 2011",
}

@Article{Plazinski:2011:MBC,
  author =       "Wojciech Plazinski",
  title =        "Molecular basis of calcium binding by polyguluronate
                 chains. {Revising} the egg-box model",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "14",
  pages =        "2988--2995",
  day =          "15",
  month =        nov,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21880",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:36 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "21 Jul 2011",
}

@Article{Deshmukh:2011:IHB,
  author =       "Milind M. Deshmukh and Libero J. Bartolotti and
                 Shridhar R. Gadre",
  title =        "Intramolecular hydrogen bond energy and cooperative
                 interactions in $ \alpha $-, $ \beta $-, and $ \gamma
                 $-cyclodextrin conformers",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "14",
  pages =        "2996--3004",
  day =          "15",
  month =        nov,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21881",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:36 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "25 Jul 2011",
}

@Article{Borstnik:2011:DDF,
  author =       "Urban Bor{\v{s}}tnik and Benjamin T. Miller and
                 Bernard R. Brooks and Du{\v{s}}anka
                 Jane{\v{z}}i{\v{c}}",
  title =        "The distributed diagonal force decomposition method
                 for parallelizing molecular dynamics simulations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "14",
  pages =        "3005--3013",
  day =          "15",
  month =        nov,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21882",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:36 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "26 Jul 2011",
}

@Article{Olson:2011:CBS,
  author =       "Mark A. Olson and Sidhartha Chaudhury and Michael S.
                 Lee",
  title =        "Comparison between self-guided {Langevin} dynamics and
                 molecular dynamics simulations for structure refinement
                 of protein loop conformations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "14",
  pages =        "3014--3022",
  day =          "15",
  month =        nov,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21883",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:36 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "25 Jul 2011",
}

@Article{Mach:2011:GML,
  author =       "Paul Mach and Patrice Koehl",
  title =        "Geometric measures of large biomolecules: {Surface},
                 volume, and pockets",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "14",
  pages =        "3023--3038",
  day =          "15",
  month =        nov,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21884",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:36 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "8 Aug 2011",
}

@Article{Garcia-Risueno:2011:EEC,
  author =       "Pablo Garc{\'\i}a-Risue{\~n}o and Pablo Echenique and
                 J. L. Alonso",
  title =        "Exact and efficient calculation of {Lagrange}
                 multipliers in biological polymers with constrained
                 bond lengths and bond angles: {Proteins} and nucleic
                 acids as example cases",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "14",
  pages =        "3039--3046",
  day =          "15",
  month =        nov,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21885",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:36 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "8 Aug 2011",
}

@Article{Dedachi:2011:SIB,
  author =       "Kenichi Dedachi and Tatsuya Hirakawa and Seiya Fujita
                 and Mahmud Tareq Hassan Khan and Ingebrigt Sylte and
                 Noriyuki Kurita",
  title =        "Specific interactions and binding free energies
                 between thermolysin and dipeptides: Molecular
                 simulations combined with ab initio molecular orbital
                 and classical vibrational analysis",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "14",
  pages =        "3047--3057",
  day =          "15",
  month =        nov,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21887",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:36 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "3 Aug 2011",
}

@Article{Miao:2011:RHB,
  author =       "Chuang Miao and Ying Shi",
  title =        "Reconsideration on hydrogen bond strengthening or
                 cleavage of photoexcited coumarin 102 in aqueous
                 solvent: a {DFT\slash TDDFT} study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "14",
  pages =        "3058--3061",
  day =          "15",
  month =        nov,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21888",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:36 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "25 Jul 2011",
}

@Article{Sumimoto:2011:TSM,
  author =       "Michinori Sumimoto and Yukio Kawashima and Daisuke
                 Yokogawa and Kenji Hori and Hitoshi Fujimoto",
  title =        "Theoretical study on the molecular structures of {X-},
                 $ \alpha $-, and $ \beta $-types of lithium
                 phthalocyanine dimer",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "14",
  pages =        "3062--3067",
  day =          "15",
  month =        nov,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21889",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:36 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "25 Jul 2011",
}

@Article{Cui:2011:EMT,
  author =       "Feng-Chao Cui and Xiao-Liang Pan and Wei Liu and
                 Jing-Yao Liu",
  title =        "Elucidation of the methyl transfer mechanism catalyzed
                 by chalcone {O}-methyltransferase: a density functional
                 study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "14",
  pages =        "3068--3074",
  day =          "15",
  month =        nov,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21890",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:36 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "3 Aug 2011",
}

@Article{Ma:2011:IDP,
  author =       "Zhinan Ma and Wensheng Cai and Xueguang Shao",
  title =        "Impact of different potentials on the structures and
                 energies of clusters",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "14",
  pages =        "3075--3080",
  day =          "15",
  month =        nov,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21891",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:36 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "25 Jul 2011",
}

@Article{Inagaki:2011:PCE,
  author =       "Taichi Inagaki and Takeshi Yamamoto and Shigeki Kato",
  title =        "Proton-coupled electron transfer of the phenoxyl\slash
                 phenol couple: {Effect} of {Hartree--Fock} exchange on
                 transition structures",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "14",
  pages =        "3081--3091",
  day =          "15",
  month =        nov,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21892",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:36 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "4 Aug 2011",
}

@Article{Yamada:2011:TNA,
  author =       "Kenta Yamada and Yoshiyuki Koyano and Takuya Okamoto
                 and Toshio Asada and Nobuaki Koga and Masataka
                 Nagaoka",
  title =        "Toward a new approach for determination of solute's
                 charge distribution to analyze interatomic
                 electrostatic interactions in quantum mechanical\slash
                 molecular mechanical simulations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "14",
  pages =        "3092--3104",
  day =          "15",
  month =        nov,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21893",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:36 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "3 Aug 2011",
}

@Article{Manzin:2011:ATS,
  author =       "Alessandra Manzin and Oriano Bottauscio and Domenico
                 Patrizio Ansalone",
  title =        "Application of the thin-shell formulation to the
                 numerical modeling of {Stern} layer in biomolecular
                 electrostatics",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "14",
  pages =        "3105--3113",
  day =          "15",
  month =        nov,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21896",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:36 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "4 Aug 2011",
}

@Article{Ponec:2011:BIS,
  author =       "Robert Ponec",
  title =        "Bond indices in solids: {Extended} analytical model",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "14",
  pages =        "3114--3121",
  day =          "15",
  month =        nov,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21898",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:36 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "8 Aug 2011",
}

@Article{Zhang:2011:FPP,
  author =       "Chang-wen Zhang and Fu-bao Zheng",
  title =        "First-principles prediction on electronic and magnetic
                 properties of hydrogenated {AlN} nanosheets",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "14",
  pages =        "3122--3128",
  day =          "15",
  month =        nov,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21902",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:36 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "3 Aug 2011",
}

@Article{Baldes:2011:ASC,
  author =       "Alexander Baldes and Wim Klopper and J{\'a}n
                 {\v{S}}imunek and Jozef Noga and Florian Weigend",
  title =        "Acceleration of self-consistent-field convergence by
                 combining conventional diagonalization and a
                 diagonalization-free procedure",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "14",
  pages =        "3129--3134",
  day =          "15",
  month =        nov,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21877",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:36 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "26 Jul 2011",
}

@Article{Jo:2011:GRA,
  author =       "Sunhwan Jo and Kevin C. Song and Heather Desaire and
                 Alexander D. {MacKerell Jr.} and Wonpil Im",
  title =        "{Glycan} reader: {Automated} sugar identification and
                 simulation preparation for carbohydrates and
                 glycoproteins",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "14",
  pages =        "3135--3141",
  day =          "15",
  month =        nov,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21886",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:36 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "3 Aug 2011",
}

@Article{Courcot:2011:MIB,
  author =       "Blandine Courcot and Adam J. Bridgeman",
  title =        "Modeling the interactions between polyoxometalates and
                 their environment",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "15",
  pages =        "3143--3153",
  day =          "30",
  month =        nov,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21894",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:36 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2011",
}

@Article{Abdel-Azeim:2011:ZHB,
  author =       "Safwat Abdel-Azeim and Xin Li and Lung Wa Chung and
                 Keiji Morokuma",
  title =        "Zinc--Homocysteine binding in cobalamin-dependent
                 methionine synthase and its role in the substrate
                 activation: {DFT}, {ONIOM}, and {QM\slash MM} molecular
                 dynamics studies",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "15",
  pages =        "3154--3167",
  day =          "30",
  month =        nov,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21895",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:36 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "11 Aug 2011",
}

@Article{Kjaer:2011:CCP,
  author =       "Hanna Kj{\ae}r and Stephan P. A. Sauer and Jacob
                 Kongsted",
  title =        "The coupling constant polarizability and
                 hyperpolarizabilty of {$^1$J (NH)} in
                 {$N$}-methylacetamide, and its application for the
                 multipole spin--spin coupling constant
                 polarizability\slash reaction field approach to
                 solvation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "15",
  pages =        "3168--3174",
  day =          "30",
  month =        nov,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21897",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:36 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "26 Aug 2011",
}

@Article{Lii:2011:APE,
  author =       "Jenn-Huei Lii and Fu-Xing Liao and Ching-Han Hu",
  title =        "Accurate prediction of the enthalpies of formation for
                 xanthophylls",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "15",
  pages =        "3175--3187",
  day =          "30",
  month =        nov,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21899",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:36 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "11 Aug 2011",
}

@Article{Xu:2011:FAC,
  author =       "Beisi Xu and Hujun Shen and Xiao Zhu and Guohui Li",
  title =        "Fast and accurate computation schemes for evaluating
                 vibrational entropy of proteins",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "15",
  pages =        "3188--3193",
  day =          "30",
  month =        nov,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21900",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:36 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "27 Aug 2011",
}

@Article{Grigoropoulos:2011:SEP,
  author =       "Alexios Grigoropoulos and Robert K. Szilagyi",
  title =        "In silico evaluation of proposed biosynthetic pathways
                 for the unique dithiolate ligand of the {H}-cluster of
                 {[FeFe]-hydrogenase}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "15",
  pages =        "3194--3206",
  day =          "30",
  month =        nov,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21901",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:36 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "26 Aug 2011",
}

@Article{Kozlowski:2011:NIQ,
  author =       "David Kozlowski and Julien Pilm{\'e}",
  title =        "New insights in quantum chemical topology studies
                 using numerical grid-based analyses",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "15",
  pages =        "3207--3217",
  day =          "30",
  month =        nov,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21903",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:36 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "25 Aug 2011",
}

@Article{Chai:2011:DFT,
  author =       "Shuo Chai and Shu-Hao Wen and Jin-Dou Huang and Ke-Li
                 Han",
  title =        "Density functional theory study on electron and hole
                 transport properties of organic pentacene derivatives
                 with electron-withdrawing substituent",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "15",
  pages =        "3218--3225",
  day =          "30",
  month =        nov,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21904",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:36 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "11 Aug 2011",
}

@Article{Shin:2011:LPL,
  author =       "Woong-Hee Shin and Lim Heo and Juyong Lee and Junsu Ko
                 and Chaok Seok and Jooyoung Lee",
  title =        "{LigDockCSA}: {Protein--ligand} docking using
                 conformational space annealing",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "15",
  pages =        "3226--3232",
  day =          "30",
  month =        nov,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21905",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:36 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "12 Aug 2011",
}

@Article{Qi:2011:UHC,
  author =       "Zhao-Hui Qi and Ling Li and Xiao-Qin Qi",
  title =        "Using {Huffman} coding method to visualize and analyze
                 {DNA} sequences",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "15",
  pages =        "3233--3240",
  day =          "30",
  month =        nov,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21906",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:36 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "26 Aug 2011",
}

@Article{Xu:2011:QSS,
  author =       "Jie Xu and Lei Wang and Luoxin Wang and Xiaolin Shen
                 and Weilin Xu",
  title =        "{QSPR} study of {Setschenow} constants of organic
                 compounds using {MLR}, {ANN}, and {SVM} analyses",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "15",
  pages =        "3241--3252",
  day =          "30",
  month =        nov,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21907",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:36 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "12 Aug 2011",
}

@Article{Steinbrecher:2011:SCP,
  author =       "Thomas Steinbrecher and InSuk Joung and David A.
                 Case",
  title =        "Soft-core potentials in thermodynamic integration:
                 {Comparing} one- and two-step transformations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "15",
  pages =        "3253--3263",
  day =          "30",
  month =        nov,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21909",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:36 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "27 Aug 2011",
}

@Article{Wang:2011:IBF,
  author =       "Fengting T. Wang and Lei Chen and Chuanjin J. Tian and
                 Yan Meng and Zhigang G. Wang and Ruiqin Q. Zhang and
                 Mingxing X. Jin and Ping Zhang and Dajun J. Ding",
  title =        "Interactions between free radicals and a graphene
                 fragment: {Physical} versus chemical bonding, charge
                 transfer, and deformation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "15",
  pages =        "3264--3268",
  day =          "30",
  month =        nov,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21910",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:36 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "26 Aug 2011",
}

@Article{Song:2011:SLR,
  author =       "Jong-Won Song and Daoling Peng and Kimihiko Hirao",
  title =        "A semiempirical long-range corrected exchange
                 correlation functional including a short-range
                 {Gaussian} attenuation {(LCgau-B97)}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "15",
  pages =        "3269--3275",
  day =          "30",
  month =        nov,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21912",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:36 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "26 Aug 2011",
}

@Article{Sun:2011:TSC,
  author =       "Keju Sun and Masanori Kohyama and Shingo Tanaka and
                 Seiji Takeda",
  title =        "A theoretical study of {CO} adsorption on gold by
                 {H{\"u}ckel} theory and density functional theory
                 calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "15",
  pages =        "3276--3282",
  day =          "30",
  month =        nov,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21913",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:36 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "26 Aug 2011",
}

@Article{Elking:2011:FFM,
  author =       "Dennis M. Elking and Lalith Perera and Robert Duke and
                 Thomas Darden and Lee G. Pedersen",
  title =        "A finite field method for calculating molecular
                 polarizability tensors for arbitrary multipole rank",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "15",
  pages =        "3283--3295",
  day =          "30",
  month =        nov,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21914",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:36 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "31 Aug 2011",
}

@Article{Li:2011:IBH,
  author =       "Qingzhong Li and Ran Li and Zhenbo Liu and Wenzuo Li
                 and Jianbo Cheng",
  title =        "Interplay between halogen bond and lithium bond in
                 {MCN--LiCN--XCCH (M = H, Li, and Na; X = Cl, Br, and
                 I)} complex: The enhancement of halogen bond by a
                 lithium bond",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "15",
  pages =        "3296--3303",
  day =          "30",
  month =        nov,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21916",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:36 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "26 Aug 2011",
}

@Article{Baker:2011:EPA,
  author =       "Jon Baker and Krzysztof Wolinski",
  title =        "An efficient parallel algorithm for the calculation of
                 unrestricted canonical {MP2} energies",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "15",
  pages =        "3304--3312",
  day =          "30",
  month =        nov,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21924",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:36 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "27 Aug 2011",
}

@Article{Wang:2011:TIE,
  author =       "Jing Wang and Jian Meng and Zhijian Wu",
  title =        "Theoretical insights on the electron doping and
                 {Curie} temperature in {La}-doped {Sr$_2$CrWO$_6$}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "15",
  pages =        "3313--3318",
  day =          "30",
  month =        nov,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21928",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:36 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "31 Aug 2011",
}

@Article{Sunda:2011:MDS,
  author =       "Anurag Prakash Sunda and Arun Venkatnathan",
  title =        "Molecular dynamics simulations of triflic acid and
                 triflate ion\slash water mixtures: a proton conducting
                 electrolytic component in fuel cells",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "15",
  pages =        "3319--3328",
  day =          "30",
  month =        nov,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21929",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:36 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "31 Aug 2011",
}

@Article{Bannerman:2011:DFG,
  author =       "M. N. Bannerman and R. Sargant and L. Lue",
  title =        "{DynamO}: a free {$ O(N) $} general event-driven
                 molecular dynamics simulator",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "15",
  pages =        "3329--3338",
  day =          "30",
  month =        nov,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21915",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:36 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  keywords =     "fast multipole method",
  onlinedate =   "29 Aug 2011",
}

@Article{Zhong:2011:SPA,
  author =       "Yang Zhong and Brad A. Bauer and Sandeep Patel",
  title =        "Solvation properties of {$N$}-acetyl-$ \beta
                 $-glucosamine: {Molecular} dynamics study incorporating
                 electrostatic polarization",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "16",
  pages =        "3339--3353",
  month =        dec,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21873",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:37 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2011",
}

@Article{Izanloo:2011:DDD,
  author =       "C. Izanloo and G. A. Parsafar and H. Abroshan and H.
                 Akbarzadeh",
  title =        "Denaturation of {Drew--Dickerson DNA} in a high salt
                 concentration medium: {Molecular} dynamics
                 simulations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "16",
  pages =        "3354--3361",
  month =        dec,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21908",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:37 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "20 Sep 2011",
}

@Article{Czajlik:2011:LPB,
  author =       "Andr{\'a}s Czajlik and Ilona Hud{\'a}ky and Andr{\'a}s
                 Perczel",
  title =        "Local protein backbone folds determined by calculated
                 {NMR} chemical shifts",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "16",
  pages =        "3362--3382",
  month =        dec,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21911",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:37 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "9 Sep 2011",
}

@Article{DaSilva:2011:CHB,
  author =       "J{\'u}lio C. S. {Da Silva} and Willian R. Rocha",
  title =        "{C\bond{}H} bond activation of methane in aqueous
                 solution: a hybrid quantum mechanical\slash effective
                 fragment potential study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "16",
  pages =        "3383--3392",
  month =        dec,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21917",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:37 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "15 Sep 2011",
}

@Article{Dai:2011:IPS,
  author =       "Qi Dai and Li Wu and Lihua Li",
  title =        "Improving protein structural class prediction using
                 novel combined sequence information and predicted
                 secondary structural features",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "16",
  pages =        "3393--3398",
  month =        dec,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21918",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:37 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "21 Sep 2011",
}

@Article{Yeh:2011:DFT,
  author =       "Kuan-Yu Yeh and Michael J. Janik",
  title =        "Density functional theory-based electrochemical models
                 for the oxygen reduction reaction: {Comparison} of
                 modeling approaches for electric field and solvent
                 effects",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "16",
  pages =        "3399--3408",
  month =        dec,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21919",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:37 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2011",
}

@Article{Lin:2011:SSO,
  author =       "Ren-Jie Lin and Soonmin Jang and Chen-Chang Wu and
                 Ya-Ling Liu and Feng-Yin Li",
  title =        "Site specificity of {OH $ \alpha $-H} abstraction
                 reaction for a $ \beta $-hairpin peptide: an ab initio
                 study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "16",
  pages =        "3409--3422",
  month =        dec,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21920",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:37 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2011",
}

@Article{Knight:2011:AEI,
  author =       "Jennifer L. Knight and Charles L. {Brooks III}",
  title =        "Applying efficient implicit nongeometric constraints
                 in alchemical free energy simulations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "16",
  pages =        "3423--3432",
  month =        dec,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21921",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:37 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "14 Sep 2011",
}

@Article{Leis:2011:EIR,
  author =       "Simon Leis and Martin Zacharias",
  title =        "Efficient inclusion of receptor flexibility in
                 grid-based protein--ligand docking*",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "16",
  pages =        "3433--3439",
  month =        dec,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21923",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:37 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "15 Sep 2011",
}

@Article{Yang:2011:TSG,
  author =       "Hua-Qing Yang and Chang-Wei Hu and Chao Gao and
                 Meng-Yao Yang and Fang-Ming Li and Cai-Qin Li and
                 Xiang-Yuan Li",
  title =        "Theoretical study on the gas-phase reaction mechanism
                 between palladium monoxide and methane",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "16",
  pages =        "3440--3455",
  month =        dec,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21926",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:37 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "15 Sep 2011",
}

@Article{Meisner:2011:KIE,
  author =       "Jan Meisner and Judith B. Rommel and Johannes
                 K{\"a}stner",
  title =        "Kinetic isotope effects calculated with the instanton
                 method",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "16",
  pages =        "3456--3463",
  month =        dec,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21930",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:37 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2011",
}

@Article{Jaillet:2011:RTC,
  author =       "L{\'e}onard Jaillet and Francesc J. Corcho and
                 Juan-Jes{\'u}s P{\'e}rez and Juan Cort{\'e}s",
  title =        "Randomized tree construction algorithm to explore
                 energy landscapes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "16",
  pages =        "3464--3474",
  month =        dec,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21931",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:37 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "14 Sep 2011",
}

@Article{Liu:2011:TDS,
  author =       "Yu-Fang Liu and Da-Peng Yang and De-Heng Shi and
                 Jin-Feng Sun",
  title =        "A {TD-DFT} study on the hydrogen bonding of three
                 esculetin complexes in electronically excited states:
                 {Strengthening} and weakening",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "16",
  pages =        "3475--3484",
  month =        dec,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21932",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:37 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "15 Sep 2011",
}

@Article{Vanfleteren:2011:FDM,
  author =       "Diederik Vanfleteren and Dieter Ghillemijn and Dimitri
                 {Van Neck} and Patrick Bultinck and Michel Waroquier
                 and Paul W. Ayers",
  title =        "Fast density matrix-based partitioning of the energy
                 over the atoms in a molecule consistent with the
                 hirshfeld-{I} partitioning of the electron density",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "16",
  pages =        "3485--3496",
  month =        dec,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21933",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:37 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "15 Sep 2011",
}

@Article{Jadraque:2011:CTP,
  author =       "Maria Jadraque and Margarita Martin",
  title =        "Charge-transfer processes in the assembly of {Si$_n$
                 O$_m$} neutral clusters",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "16",
  pages =        "3497--3504",
  month =        dec,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21934",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:37 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "15 Sep 2011",
}

@Article{Wang:2011:AMD,
  author =       "Junmei Wang and Tingjun Hou",
  title =        "Application of molecular dynamics simulations in
                 molecular property prediction {II}: {Diffusion}
                 coefficient",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "16",
  pages =        "3505--3519",
  month =        dec,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21939",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:37 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "22 Sep 2011",
}

@Article{Han:2011:NQD,
  author =       "Boran Han and Yujun Zheng",
  title =        "Nonadiabatic quantum dynamics in {O($^3$P) + H$_2$ $
                 \rightarrow $ OH + H}: a revisited study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "32",
  number =       "16",
  pages =        "3520--3525",
  month =        dec,
  year =         "2011",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21940",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 29 14:55:37 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "21 Sep 2011",
}

@Article{Laref:2012:TBM,
  author =       "A. Laref",
  title =        "Tight-binding molecular dynamics simulation of {ZnSe}
                 liquid within the local environment dependence",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "1",
  pages =        "1--10",
  day =          "5",
  month =        jan,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21935",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:02 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "21 Sep 2011",
}

@Article{Wang:2012:SBC,
  author =       "Chengqi Wang and Lili Xi and Shuyan Li and Huanxiang
                 Liu and Xiaojun Yao",
  title =        "A sequence-based computational model for the
                 prediction of the solvent accessible surface area for $
                 \alpha $-helix and $ \beta $-barrel transmembrane
                 residues",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "1",
  pages =        "11--17",
  day =          "5",
  month =        jan,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21936",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:02 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "21 Sep 2011",
}

@Article{Du:2012:ESP,
  author =       "Xiang Po Du and Veng Cheong Lo and Yuan Xu Wang",
  title =        "The effect of structure and phase transformation on
                 the mechanical properties of {Re$_2$N} and the
                 stability of {Mn$_2$N}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "1",
  pages =        "18--24",
  day =          "5",
  month =        jan,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21937",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:02 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "22 Sep 2011",
}

@Article{Buelens:2012:LSS,
  author =       "Floris P. Buelens and Helmut Grubm{\"u}ller",
  title =        "Linear-scaling soft-core scheme for alchemical free
                 energy calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "1",
  pages =        "25--33",
  day =          "5",
  month =        jan,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21938",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:02 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "26 Sep 2011",
}

@Article{Zhang:2012:IRE,
  author =       "Hongjiang Zhang and Jean-Paul Malrieu and Haibo Ma and
                 Jing Ma",
  title =        "Implementation of renormalized excitonic method at ab
                 initio level",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "1",
  pages =        "34--43",
  day =          "5",
  month =        jan,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21941",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:02 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "29 Sep 2011",
}

@Article{Purushotham:2012:CIC,
  author =       "Uppula Purushotham and Dolly Vijay and G. Narahari
                 Sastry",
  title =        "A computational investigation and the conformational
                 analysis of dimers, anions, cations, and zwitterions of
                 {L}-phenylalanine",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "1",
  pages =        "44--59",
  day =          "5",
  month =        jan,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21942",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:02 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "29 Sep 2011",
}

@Article{Ootani:2012:IMD,
  author =       "Yusuke Ootani and Tetsuya Taketsugu",
  title =        "Ab initio molecular dynamics approach to tunneling
                 splitting in polyatomic molecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "1",
  pages =        "60--65",
  day =          "5",
  month =        jan,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21943",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:02 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "29 Sep 2011",
}

@Article{Wang:2012:HAR,
  author =       "Li Wang and Yanjie Li and Hongqing He and Jinglai
                 Zhang",
  title =        "Hydrogen abstraction reactions of {OH} radicals with
                 {CH$_3$CH$_2$CH$_2$Cl} and {CH$_3$CHClCH$_3$}: a
                 mechanistic and kinetic study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "1",
  pages =        "66--75",
  day =          "5",
  month =        jan,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21944",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:02 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "26 Sep 2011",
}

@Article{Gonnet:2012:PVL,
  author =       "Pedro Gonnet",
  title =        "Pairwise {Verlet} lists: {Combining} cell lists and
                 {Verlet} lists to improve memory locality and
                 parallelism",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "1",
  pages =        "76--81",
  day =          "5",
  month =        jan,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21945",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:02 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "26 Sep 2011",
}

@Article{Li:2012:FPI,
  author =       "Hongping Li and Shuhui Lv and Yijia Bai and Yanjie Xia
                 and Xiaojuan Liu and Jian Meng",
  title =        "First-principle investigation of magnetic coupling
                 mechanism in hypothesized {A}-site-ordered perovskite
                 {YMn$_3$Sc$_4$O$_{12}$}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "1",
  pages =        "82--87",
  day =          "5",
  month =        jan,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21946",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:02 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "4 Oct 2011",
}

@Article{Yan:2012:ESL,
  author =       "Yu Li Yan and Yuan Xu Wang",
  title =        "Electronic structure and low temperature
                 thermoelectric properties of {In$_{24}$M$_8$O$_{48}$ (M
                 = Ge$^{4+}$, Sn$^{4+}$, Ti$^{4+}$, and Zr$^{4+}$ )}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "1",
  pages =        "88--92",
  day =          "5",
  month =        jan,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21947",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:02 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "26 Sep 2011",
}

@Article{Guo:2012:ICS,
  author =       "Xu-Geng Guo and Jing-Lai Zhang and Yuan Zhao",
  title =        "Ab initio characterization of size dependence of
                 electronic spectra for linear anionic carbon clusters
                 {C$_n^-$} ($ n = 4 $--$ 17 $ )",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "1",
  pages =        "93--102",
  day =          "5",
  month =        jan,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21948",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:02 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "4 Oct 2011",
}

@Article{Wu:2012:TIR,
  author =       "Chi-Shiun Wu and Ming-Der Su",
  title =        "Theoretical investigations of the reactivities of
                 four-membered {N}-heterocyclic carbene analogues of the
                 group 13 elements",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "1",
  pages =        "103--111",
  day =          "5",
  month =        jan,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21949",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:02 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "6 Oct 2011",
}

@Article{Orthaber:2012:OVS,
  author =       "Andreas Orthaber and Alexander F. Sax and Kevin A.
                 Francesconi",
  title =        "Oxygen versus sulfur: {Structure} and reactivity of
                 substituted arsine oxides and arsine sulfides",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "1",
  pages =        "112--117",
  day =          "5",
  month =        jan,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21950",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:02 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "30 Sep 2011",
}

@Article{Shahrokh:2012:QMD,
  author =       "Kiumars Shahrokh and Anita Orendt and Garold S. Yost
                 and Thomas E. {Cheatham III}",
  title =        "Quantum mechanically derived {AMBER}-compatible heme
                 parameters for various states of the cytochrome {P450}
                 catalytic cycle",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "2",
  pages =        "119--133",
  day =          "15",
  month =        jan,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21922",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:03 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "14 Oct 2011",
}

@Article{Helmich:2012:SRM,
  author =       "Benjamin Helmich and Marek Sierka",
  title =        "Similarity recognition of molecular structures by
                 optimal atomic matching and rotational superposition",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "2",
  pages =        "134--140",
  day =          "15",
  month =        jan,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21925",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:03 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "14 Oct 2011",
}

@Article{Lucas:2012:MDS,
  author =       "Timothy R. Lucas and Brad A. Bauer and Joseph E. Davis
                 and Sandeep Patel",
  title =        "Molecular dynamics simulation of hydrated {DPPC}
                 monolayers using charge equilibration force fields",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "2",
  pages =        "141--152",
  day =          "15",
  month =        jan,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21927",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:03 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "14 Oct 2011",
}

@Article{Du:2012:EFP,
  author =       "Qi-Shi Du and Si-Yu Long and Jian-Zong Meng and Ri-Bo
                 Huang",
  title =        "Empirical formulation and parameterization of
                 cation--$ \pi $ interactions for protein modeling",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "2",
  pages =        "153--162",
  day =          "15",
  month =        jan,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21951",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:03 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "14 Oct 2011",
}

@Article{Tang:2012:TMG,
  author =       "Lingli Tang and Linwei Sai and Jijun Zhao and Ruifeng
                 Qiu",
  title =        "A topological method for global optimization of
                 clusters: {Application} to {(TiO$_2$ )$_n$} ($ n = 1
                 $--$6$ )",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "2",
  pages =        "163--169",
  day =          "15",
  month =        jan,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21953",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:03 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "28 Oct 2011",
}

@Article{Wadnerkar:2012:VDP,
  author =       "Nitin Wadnerkar and Vijayanand Kalamse and Shyi-Long
                 Lee and Ajay Chaudhari",
  title =        "Verification of {DFT}-predicted hydrogen storage
                 capacity of {VC$_3$H$_3$} complex using molecular
                 dynamics simulations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "2",
  pages =        "170--174",
  day =          "15",
  month =        jan,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21955",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:03 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "14 Oct 2011",
}

@Article{Chaiwongwattana:2012:DMS,
  author =       "Sermsiri Chaiwongwattana and Mayuree Phonyiem and
                 Viwat Vchirawongkwin and Supakit Prueksaaroon and
                 Kritsana Sagarik",
  title =        "Dynamics and mechanism of structural diffusion in
                 linear hydrogen bond",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "2",
  pages =        "175--188",
  day =          "15",
  month =        jan,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21957",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:03 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "18 Oct 2011",
}

@Article{Yesselman:2012:MAT,
  author =       "Joseph D. Yesselman and Daniel J. Price and Jennifer
                 L. Knight and Charles L. {Brooks III}",
  title =        "{MATCH}: an atom-typing toolset for molecular
                 mechanics force fields",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "2",
  pages =        "189--202",
  day =          "15",
  month =        jan,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21963",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:03 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Nov 2011",
}

@Article{Zhang:2012:TSRa,
  author =       "Hui Zhang and Liu Yang and Jing-Yao Liu and Ze-Sheng
                 Li",
  title =        "Theoretical study on the reaction {CX$_3$ + SiH(CH$_3$
                 )$_3$ (X = H, F)}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "2",
  pages =        "203--210",
  day =          "15",
  month =        jan,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21964",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:03 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Nov 2011",
}

@Article{Ma:2012:TIR,
  author =       "Nana Ma and Chunguang Liu and Yongqing Qiu and Shiling
                 Sun and Zhongmin Su",
  title =        "Theoretical investigation on redox-switchable
                 second-order nonlinear optical responses of push--pull
                 {Cp*CoEt$_2$C$_2$B$_4$H$_3$}-expanded
                 (metallo)porphyrins",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "2",
  pages =        "211--219",
  day =          "15",
  month =        jan,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21966",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:03 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Nov 2011",
}

@Article{Gao:2012:MRN,
  author =       "Jie Ying Gao and Cheng Hua Zhang and Mei Ming Luo and
                 Chan Kyung Kim and Wei Chu and Ying Xue",
  title =        "Mechanism for the reaction of 2-naphthol with
                 {N}-methyl-{N}-phenyl-hydrazine suggested by the
                 density functional theory investigations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "2",
  pages =        "220--230",
  day =          "15",
  month =        jan,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21967",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:03 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Nov 2011",
}

@Article{Wang:2012:EMA,
  author =       "Jia-Nan Wang and Hong-Liang Xu and Shi-Ling Sun and
                 Ting Gao and Hong-Zhi Li and Hui Li and Zhong-Min Su",
  title =        "An effective method for accurate prediction of the
                 first hyperpolarizability of alkalides",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "2",
  pages =        "231--236",
  day =          "15",
  month =        jan,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21969",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:03 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Nov 2011",
}

@Article{Ihlenfeldt:2012:LEC,
  author =       "Wolf-D. Ihlenfeldt",
  title =        "Letters to the editor: Comment on the paper
                 {``Indexing molecules with chemical graph identifiers'
                 by Elisabeth Gregori-Puigjan{\'e}, Rut Garriga-Sust,
                 and Jordi Mestres}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "2",
  pages =        "237--237",
  day =          "15",
  month =        jan,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21961",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:03 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  note =         "See \cite{Gregori-Puigjane:2011:IMC} and response
                 \cite{Gregori-Puigjane:2012:LER}.",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Nov 2011",
}

@Article{Gregori-Puigjane:2012:LER,
  author =       "Elisabet Gregori-Puigjan{\'e} and Rut Garriga-Sust and
                 Jordi Mestres",
  title =        "Letters to the Editor: Response to the comment by
                 {Wolf Ihlenfeldt} on the paper {``Indexing molecules
                 with chemical graph identifiers''}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "2",
  pages =        "238--238",
  day =          "15",
  month =        jan,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21960",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:03 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  note =         "See
                 \cite{Gregori-Puigjane:2011:IMC,Ihlenfeldt:2012:LEC}.",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Nov 2011",
}

@Article{Fujimoto:2012:POE,
  author =       "Hirofumi Fujimoto and Mariko Higuchi and Manabu Koike
                 and Hirotaka Ode and Miroslav Pinak and Juraj Kotulic
                 Bunta and Toshiyuki Nemoto and Takashi Sakudoh and
                 Naoko Honda and Hideaki Maekawa and Kimiaki Saito and
                 Kozo Tsuchida",
  title =        "A possible overestimation of the effect of acetylation
                 on lysine residues in {KQ} mutant analysis",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "3",
  pages =        "239--246",
  day =          "30",
  month =        jan,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21956",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:03 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "10 Nov 2011",
}

@Article{Ducere:2012:CCA,
  author =       "Jean-Marie Duc{\'e}r{\'e} and Anne Hemeryck and Alain
                 Est{\`e}ve and Mehdi Djafari Rouhani and Georges Landa
                 and Philippe M{\'e}nini and Cyril Tropis and Andr{\'e}
                 Maisonnat and Pierre Fau and Bruno Chaudret",
  title =        "A computational chemist approach to gas sensors:
                 {Modeling} the response of {SnO$_2$} to {CO}, {O$_2$},
                 and {H$_2$O Gases}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "3",
  pages =        "247--258",
  day =          "30",
  month =        jan,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21959",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:03 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "21 Nov 2011",
}

@Article{Faraggi:2012:SXI,
  author =       "Eshel Faraggi and Tuo Zhang and Yuedong Yang and
                 Lukasz Kurgan and Yaoqi Zhou",
  title =        "{SPINE X}: {Improving} protein secondary structure
                 prediction by multistep learning coupled with
                 prediction of solvent accessible surface area and
                 backbone torsion angles",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "3",
  pages =        "259--267",
  day =          "30",
  month =        jan,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21968",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:03 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Nov 2011",
}

@Article{Lettieri:2012:AMM,
  author =       "Steven Lettieri and Daniel M. Zuckerman",
  title =        "Accelerating molecular {Monte Carlo} simulations using
                 distance and orientation-dependent energy tables:
                 {Tuning} from atomistic accuracy to smoothed
                 ``coarse-grained'' models",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "3",
  pages =        "268--275",
  day =          "30",
  month =        jan,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21970",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:03 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "25 Nov 2011",
}

@Article{Kadam:2012:NAM,
  author =       "Shantanu Kadam and Kumar Vanka",
  title =        "A new approximate method for the stochastic simulation
                 of chemical systems: the representative reaction
                 approach",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "3",
  pages =        "276--285",
  day =          "30",
  month =        jan,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21971",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:03 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 Nov 2011",
}

@Article{Mori:2012:ALS,
  author =       "Takaharu Mori and Fumiko Ogushi and Yuji Sugita",
  title =        "Analysis of lipid surface area in protein--membrane
                 systems combining {Voronoi} tessellation and {Monte
                 Carlo} integration methods",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "3",
  pages =        "286--293",
  day =          "30",
  month =        jan,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21973",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:03 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "21 Nov 2011",
}

@Article{deAngulo:2012:RCA,
  author =       "V. Ruiz de Angulo and J. Cort{\'e}s and J. M. Porta",
  title =        "{Rigid-CLL}: {Avoiding} constant-distance computations
                 in cell linked-lists algorithms",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "3",
  pages =        "294--300",
  day =          "30",
  month =        jan,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21974",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:03 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "10 Nov 2011",
}

@Article{Li:2012:QMR,
  author =       "Xue Li and Zheng Fu and Kenneth M. {Merz Jr.}",
  title =        "{QM\slash MM} refinement and analysis of protein bound
                 retinoic acid",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "3",
  pages =        "301--310",
  day =          "30",
  month =        jan,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21978",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:03 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 Nov 2011",
}

@Article{Liu:2012:SSH,
  author =       "Xiao-Jing Liu and Ian Hamilton and Robert P. Krawczyk
                 and Peter Schwerdtfeger",
  title =        "The stability of small helical gold nanorods: a
                 relativistic density functional study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "3",
  pages =        "311--318",
  day =          "30",
  month =        jan,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21980",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:03 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 Nov 2011",
}

@Article{Kalugina:2012:TIE,
  author =       "Yulia N. Kalugina and Victor N. Cherepanov and Mikhail
                 A. Buldakov and Natalia Zvereva-Lo{\"e}te and Vincent
                 Boudon",
  title =        "Theoretical investigation of the ethylene dimer:
                 {Interaction} energy and dipole moment",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "3",
  pages =        "319--330",
  day =          "30",
  month =        jan,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21981",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:03 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "21 Nov 2011",
}

@Article{Lee:2012:SNU,
  author =       "Kyu Il Lee and Sunhwan Jo and Huan Rui and Bernhard
                 Egwolf and Beno{\^\i}t Roux and Richard W. Pastor and
                 Wonpil Im",
  title =        "Software News and Updates: {Web} interface for
                 {Brownian} dynamics simulation of ion transport and its
                 applications to beta-barrel pores",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "3",
  pages =        "331--339",
  day =          "30",
  month =        jan,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21952",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:03 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "21 Nov 2011",
}

@Article{Kunz:2012:SNU,
  author =       "Anna-Pitschna E. Kunz and Jane R. Allison and Daan P.
                 Geerke and Bruno A. C. Horta and Philippe H.
                 H{\"u}nenberger and Sereina Riniker and Nathan Schmid
                 and Wilfred F. van Gunsteren",
  title =        "Software News and Updates: New functionalities in the
                 {GROMOS} biomolecular simulation software",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "3",
  pages =        "340--353",
  day =          "30",
  month =        jan,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21954",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:03 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "11 Nov 2011",
}

@Article{Bondesson:2012:EBS,
  author =       "Laban Bondesson and Elias Rudberg and Yi Luo and
                 Pawe{\l} Sa{\l}ek",
  title =        "Erratum: {``Basis set dependence of solute--solvent
                 interaction energy of benzene in water: a HF\slash DFT
                 study''}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "3",
  pages =        "354--354",
  day =          "30",
  month =        jan,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21977",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:03 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  note =         "See \cite{Bondesson:2008:BSD}.",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "22 Nov 2011",
  remark =       "Correction applied to author line in online article.",
}

@Article{Honigmann:2012:CCI,
  author =       "Michael Honigmann and Robert J. Buenker and
                 Heinz-Peter Liebermann",
  title =        "Complex configuration interaction calculations of the
                 cross section for the dissociative electron attachment
                 process {$ e^- $ + F$_2$ $ \rightarrow $ F $
                 \rightarrow $ F + F$^-$} using the complex basis
                 function method",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "4",
  pages =        "355--362",
  day =          "5",
  month =        feb,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21958",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:03 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "16 Dec 2011",
}

@Article{Meier:2012:EVF,
  author =       "Katharina Meier and Walter Thiel and Wilfred F. van
                 Gunsteren",
  title =        "On the effect of a variation of the force field,
                 spatial boundary condition and size of the {QM} region
                 in {QM\slash MM MD} simulations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "4",
  pages =        "363--378",
  day =          "5",
  month =        feb,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21962",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:03 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 Dec 2011",
}

@Article{Liu:2012:DEI,
  author =       "Cui Liu and Dong-Xia Zhao and Zhong-Zhi Yang",
  title =        "Direct evaluation of individual hydrogen bond energy
                 in situ in intra- and intermolecular multiple hydrogen
                 bonds system",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "4",
  pages =        "379--390",
  day =          "5",
  month =        feb,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21975",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:03 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "13 Dec 2011",
}

@Article{Logsdail:2012:DON,
  author =       "Andrew J. Logsdail and Z. Y. Li and Roy L. Johnston",
  title =        "Development and optimization of a novel genetic
                 algorithm for identifying nanoclusters from scanning
                 transmission electron microscopy images",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "4",
  pages =        "391--400",
  day =          "5",
  month =        feb,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21976",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:03 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "25 Nov 2011",
}

@Article{Yu:2012:IDC,
  author =       "Feng Yu",
  title =        "Ab initio direct classical trajectory investigation on
                 the {S$_N$2} reaction of {F$^-$} with {NH$_2$F}:
                 {Nonstatistical} central barrier recrossing dynamics",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "4",
  pages =        "401--405",
  day =          "5",
  month =        feb,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21979",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:03 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "25 Nov 2011",
}

@Article{Lundberg:2012:UCB,
  author =       "Marcus Lundberg",
  title =        "Understanding cross-boundary events in {ONIOM QM:QM'}
                 calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "4",
  pages =        "406--415",
  day =          "5",
  month =        feb,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21982",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:03 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 Nov 2011",
}

@Article{Gutsev:2012:SPA,
  author =       "Gennady L. Gutsev and Charles A. Weatherford and Lewis
                 E. Johnson and Purusottam Jena",
  title =        "Structure and properties of the aluminum borates
                 {Al(BO$_2$ )$_n$} and {Al(BO$_2$ )$_n^-$}, ($ n = 1
                 $--$4$ )",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "4",
  pages =        "416--424",
  day =          "5",
  month =        feb,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21984",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:03 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "25 Nov 2011",
}

@Article{Pan:2012:CSH,
  author =       "Sudip Pan and Santanab Giri and Pratim K. Chattaraj",
  title =        "A computational study on the hydrogen adsorption
                 capacity of various lithium-doped boron hydrides",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "4",
  pages =        "425--434",
  day =          "5",
  month =        feb,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21985",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:03 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "25 Nov 2011",
}

@Article{Vardi-Kilshtain:2012:PIC,
  author =       "Alexandra Vardi-Kilshtain and Asaf Azuri and Dan
                 Thomas Major",
  title =        "Path-integral calculations of heavy atom kinetic
                 isotope effects in condensed phase reactions using
                 higher-order {Trotter} factorizations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "4",
  pages =        "435--441",
  day =          "5",
  month =        feb,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21986",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:03 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "25 Nov 2011",
}

@Article{Marques:2012:UBB,
  author =       "J. M. C. Marques and A. A. C. C. Pais and P. E.
                 Abreu",
  title =        "On the use of big-bang method to generate low-energy
                 structures of atomic clusters modeled with pair
                 potentials of different ranges",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "4",
  pages =        "442--452",
  day =          "5",
  month =        feb,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21987",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:03 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Dec 2011",
}

@Article{Zhu:2012:CEE,
  author =       "Fangqiang Zhu and Gerhard Hummer",
  title =        "Convergence and error estimation in free energy
                 calculations using the weighted histogram analysis
                 method",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "4",
  pages =        "453--465",
  day =          "5",
  month =        feb,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21989",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:03 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 Nov 2011",
}

@Article{Tian:2012:MNO,
  author =       "Wei Quan Tian",
  title =        "Modeling nonlinear optics of nanosystems with
                 sum-over-states model",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "4",
  pages =        "466--470",
  day =          "5",
  month =        feb,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21992",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:03 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 2011",
}

@Article{Berenger:2012:SNU,
  author =       "Francois Berenger and Rojan Shrestha and Yong Zhou and
                 David Simoncini and Kam Y. J. Zhang",
  title =        "Software News and Updates: {Durandal}: Fast exact
                 clustering of protein decoys",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "4",
  pages =        "471--474",
  day =          "5",
  month =        feb,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21988",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:03 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "26 Nov 2011",
}

@Article{Rao:2012:TKL,
  author =       "Francesco Rao and Martin Spichty",
  title =        "Thermodynamics and kinetics of large-time-step
                 molecular dynamics",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "5",
  pages =        "475--483",
  day =          "15",
  month =        feb,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21990",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:04 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 Dec 2011",
}

@Article{Li:2012:TCA,
  author =       "Bu-Tong Li and Lu-Lin Li and Hai-Shun Wu",
  title =        "Theoretical calculation about the valence and
                 {Rydberg} excited states of hydrogen cyanide",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "5",
  pages =        "484--489",
  day =          "15",
  month =        feb,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21991",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:04 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "25 Nov 2011",
}

@Article{Sun:2012:IPM,
  author =       "Wenming Sun and Yuxiang Bu and Yixuan Wang",
  title =        "Interaction and protection mechanism between
                 {li@C$_{60}$} and nucleic acid bases {(NABs)}:
                 {Performance} of {PM6-DH2} on noncovalent interaction
                 of {NABs-Li@C60}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "5",
  pages =        "490--501",
  day =          "15",
  month =        feb,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.22881",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:04 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "13 Dec 2011",
}

@Article{Avaltroni:2012:ICL,
  author =       "Fabrice Avaltroni and Clemence Corminboeuf",
  title =        "Identifying clusters as low-lying minima ---
                 efficiency of stochastic and genetic algorithms using
                 inexpensive electronic structure levels",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "5",
  pages =        "502--508",
  day =          "15",
  month =        feb,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.22882",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:04 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "8 Dec 2011",
}

@Article{Fernandez:2012:AER,
  author =       "Israel Fern{\'a}ndez and F. Matthias Bickelhaupt",
  title =        "{Alder-ene} reaction: {Aromaticity} and
                 activation-strain analysis",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "5",
  pages =        "509--516",
  day =          "15",
  month =        feb,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.22877",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:04 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "6 Dec 2011",
}

@Article{Zhang:2012:REFa,
  author =       "Shuming Zhang",
  title =        "A reliable and efficient first principles-based method
                 for predicting {pK$_a$} values. {III}. {Adding}
                 explicit water molecules: {Can} the theoretical slope
                 be reproduced and {pK$_a$} values predicted more
                 accurately?",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "5",
  pages =        "517--526",
  day =          "15",
  month =        feb,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.22886",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:04 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "16 Dec 2011",
}

@Article{Xue:2012:MMH,
  author =       "Weiwei Xue and Huanxiang Liu and Xiaojun Yao",
  title =        "Molecular mechanism of {HIV-1} integrase--{vDNA}
                 interactions and strand transfer inhibitor action: a
                 molecular modeling perspective",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "5",
  pages =        "527--536",
  day =          "15",
  month =        feb,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.22887",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:04 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "6 Dec 2011",
}

@Article{Dong:2012:BCE,
  author =       "Hua Dong and Bo-Zhen Chen and Ming-Bao Huang and
                 Roland Lindh",
  title =        "The {Bergman} cyclizations of the enediyne and its
                 {N}-substituted analogs using multiconfigurational
                 second-order perturbation theory",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "5",
  pages =        "537--549",
  day =          "15",
  month =        feb,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.22889",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:04 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "16 Dec 2011",
}

@Article{Chiba:2012:EPL,
  author =       "Shuntaro Chiba and Yuich Harano and Roland Roth and
                 Masahiro Kinoshita and Minoru Sakurai",
  title =        "Evaluation of protein-ligand binding free energy
                 focused on its entropic components",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "5",
  pages =        "550--560",
  day =          "15",
  month =        feb,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.22891",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:04 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  note =         "See erratum \cite{Chiba:2012:EEP}.",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "8 Dec 2011",
}

@Article{Costanzi:2012:SSA,
  author =       "Stefano Costanzi and Santiago Vilar",
  title =        "{In Silico} screening for agonists and blockers of the
                 $ \beta_2 $ adrenergic receptor: Implications of
                 inactive and activated state structures",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "5",
  pages =        "561--572",
  day =          "15",
  month =        feb,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.22893",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:04 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "14 Dec 2011",
}

@Article{Geppert:2012:VSC,
  author =       "Tim Geppert and Felix Reisen and Max Pillong and
                 Volker H{\"a}hnke and Yusuf Tanrikulu and Christian P.
                 Koch and Anna Maria Perna and Tatiana Batista Perez and
                 Petra Schneider and Gisbert Schneider",
  title =        "Virtual screening for compounds that mimic
                 protein--protein interface epitopes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "5",
  pages =        "573--579",
  day =          "15",
  month =        feb,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.22894",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:04 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "8 Dec 2011",
}

@Article{Lu:2012:SNU,
  author =       "Tian Lu and Feiwu Chen",
  title =        "Software News and Updates: {Multiwfn}: a
                 multifunctional wavefunction analyzer",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "5",
  pages =        "580--592",
  day =          "15",
  month =        feb,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.22885",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:04 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "8 Dec 2011",
}

@Article{Heringer:2012:EAE,
  author =       "D. Heringer and T. A. Niehaus and M. Wanko and Th.
                 Frauenheim",
  title =        "Erratum: {``Analytical excited state forces for the
                 time-dependent density-functional tight-binding
                 method'' [J. Comp. Chem. {\bf 28}, 2589]}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "5",
  pages =        "593--593",
  day =          "15",
  month =        feb,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.22916",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:04 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  note =         "See \cite{Heringer:2007:AES}.",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "27 Dec 2011",
}

@Article{Liang:2012:DFS,
  author =       "Jun-Xi Liang and Zhi-Yuan Geng and Yong-Cheng Wang",
  title =        "Density functional study of {S$_N$2} substitution
                 reactions for {CH$_3$Cl + CX$^1$X$^{2 \bullet -}$
                 (X$^1$ X$^2$ = HH, HF, HCl, HBr, HI, FF, ClCl, BrBr,
                 and II)}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "6",
  pages =        "595--606",
  day =          "5",
  month =        mar,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21972",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:04 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "13 Jan 2012",
}

@Article{Barbault:2012:IPB,
  author =       "Florent Barbault and Fran{\c{c}}ois Maurel",
  title =        "Is inhibition process better described with
                 {MD(QM\slash MM)} simulations? {The} case of urokinase
                 type plasminogen activator inhibitors",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "6",
  pages =        "607--616",
  day =          "5",
  month =        mar,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21983",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:04 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "13 Jan 2012",
}

@Article{Deshmukh:2012:TSE,
  author =       "Milind M. Deshmukh and Shigeyoshi Sakaki",
  title =        "Two-step evaluation of binding energy and potential
                 energy surface of {van der Waals} complexes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "6",
  pages =        "617--628",
  day =          "5",
  month =        mar,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21993",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:04 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "6 Jan 2012",
}

@Article{Neogi:2012:SSW,
  author =       "Soumya Ganguly Neogi and Pinaki Chaudhury",
  title =        "Structure and spectroscopy of water-fluoride
                 microclusters: a combined genetic algorithm and
                 {DFT}-based study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "6",
  pages =        "629--639",
  day =          "5",
  month =        mar,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21994",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:04 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "20 Dec 2011",
}

@Article{Hansen:2012:AED,
  author =       "Niels Hansen and Jo{\v{z}}ica Dolenc and Matthias
                 Knecht and Sereina Riniker and Wilfred F. van
                 Gunsteren",
  title =        "Assessment of enveloping distribution sampling to
                 calculate relative free enthalpies of binding for eight
                 netropsin--{DNA} duplex complexes in aqueous solution",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "6",
  pages =        "640--651",
  day =          "5",
  month =        mar,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.22879",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:04 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Jan 2012",
}

@Article{Kaukonen:2012:LJP,
  author =       "M. Kaukonen and A. Gulans and P. Havu and E.
                 Kauppinen",
  title =        "{Lennard-Jones} parameters for small diameter carbon
                 nanotubes and water for molecular mechanics simulations
                 from {van der Waals} density functional calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "6",
  pages =        "652--658",
  day =          "5",
  month =        mar,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.22884",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:04 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Jan 2012",
}

@Article{Gao:2012:AFE,
  author =       "Cen Gao and J. Martin Herold and Dmitri Kireev",
  title =        "Assessment of free energy predictors for ligand
                 binding to a methyllysine histone code reader",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "6",
  pages =        "659--665",
  day =          "5",
  month =        mar,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.22888",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:04 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "20 Dec 2011",
}

@Article{Li:2012:TIT,
  author =       "Jinliang Li and Zhenzhen Zhao and Cui Yu and Hongbo
                 Wang and Jianwei Zhao",
  title =        "Theoretical investigation on the transportation
                 behavior of molecular wires with redox reaction",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "6",
  pages =        "666--672",
  day =          "5",
  month =        mar,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.22895",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:04 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "13 Jan 2012",
}

@Article{Laref:2012:ESX,
  author =       "A. Laref and S. Laref and S. Bin-Omran",
  title =        "Electronic structure, {X}-ray absorption, and optical
                 spectroscopy of {LaCoO$_3$} in the ground-state and
                 excited-states",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "6",
  pages =        "673--684",
  day =          "5",
  month =        mar,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.22896",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:04 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "16 Dec 2011",
}

@Article{Zhang:2012:TSRb,
  author =       "Hui Zhang and Yang Liu and Jing-Yao Liu and Ze-Sheng
                 Li",
  title =        "Theoretical study and rate constants calculation for
                 the reactions {X + CF$_3$CH$_2$OCF$_3$ (X = F, Cl,
                 Br)}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "6",
  pages =        "685--690",
  day =          "5",
  month =        mar,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.22897",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:04 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "29 Dec 2011",
}

@Article{Rezac:2012:EPP,
  author =       "Jan {\v{R}}ez{\'a}{\v{c}} and Kevin E. Riley and Pavel
                 Hobza",
  title =        "Evaluation of the performance of post-{Hartree--Fock}
                 methods in terms of intermolecular distance in
                 noncovalent complexes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "6",
  pages =        "691--694",
  day =          "5",
  month =        mar,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.22899",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:04 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "16 Dec 2011",
}

@Article{Tonigold:2012:DIW,
  author =       "Katrin Tonigold and Axel Gro{\ss}",
  title =        "Dispersive interactions in water bilayers at metallic
                 surfaces: a comparison of the {PBE} and {RPBE}
                 functional including semiempirical dispersion
                 corrections",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "6",
  pages =        "695--701",
  day =          "5",
  month =        mar,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.22900",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:04 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Jan 2012",
}

@Article{Randic:2012:VES,
  author =       "M. Randi{\'c}",
  title =        "{Very Efficient Search for Protein Alignment} ---
                 {VESPA}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "6",
  pages =        "702--707",
  day =          "5",
  month =        mar,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.22903",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:04 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "27 Dec 2011",
}

@Article{Rampino:2012:SNU,
  author =       "Sergio Rampino and Noelia Faginas Lago and Antonio
                 Lagan{\`a} and Fermin Huarte-Larra{\~n}aga",
  title =        "Software News and Updates: An extension of the grid
                 empowered molecular simulator to quantum reactive
                 scattering",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "6",
  pages =        "708--714",
  day =          "5",
  month =        mar,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.22878",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:04 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "27 Dec 2011",
}

@Article{Zhang:2012:RMC,
  author =       "Wenjing Zhang and Yanyan Zhu and Donghui Wei and
                 Mingsheng Tang",
  title =        "Reviews: Mechanisms of the cascade synthesis of
                 substituted 4-amino-1,2,4-triazol-3-one from huisgen
                 zwitterion and aldehyde hydrazone: a {DFT} study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "7",
  pages =        "715--722",
  day =          "15",
  month =        mar,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.22906",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:04 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "6 Jan 2012",
}

@Article{Lasinski:2012:RPI,
  author =       "Michael E. Lasinski and Nichols A. Romero and Shawn T.
                 Brown and Jean-Philippe Blaudeau",
  title =        "Recent performance improvements to the {DFT} and
                 {TDDFT} in {GAMESS}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "7",
  pages =        "723--731",
  day =          "15",
  month =        mar,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.22890",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:04 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "13 Jan 2012",
}

@Article{Beheshti:2012:HTO,
  author =       "Abolghasem Beheshti and Siavash Riahi and Mohammad
                 Reza Ganjali and Parviz Norouzi",
  title =        "Highlighting and trying to overcome a serious drawback
                 with {QSPR} studies; data collection in different
                 experimental conditions (mixed-{QSPR})",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "7",
  pages =        "732--747",
  day =          "15",
  month =        mar,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.22892",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:04 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "13 Jan 2012",
}

@Article{Andres:2012:NRC,
  author =       "J. Andr{\'e}s and S. Berski and L. R. Domingo and P.
                 Gonz{\'a}lez-Navarrete",
  title =        "Nature of the ring-closure process along the
                 rearrangement of octa-1,3,5,7-tetraene to
                 cycloocta-1,3,5-triene from the perspective of the
                 electron localization function and catastrophe theory",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "7",
  pages =        "748--756",
  day =          "15",
  month =        mar,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.22898",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:04 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "20 Dec 2011",
}

@Article{Hess:2012:FPK,
  author =       "Franziska Hess and Attila Farkas and Ari P. Seitsonen
                 and Herbert Over",
  title =        "``First-Principles'' kinetic {Monte Carlo} simulations
                 revisited: {CO} oxidation over {RuO$_2$}(110)",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "7",
  pages =        "757--766",
  day =          "15",
  month =        mar,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.22902",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:04 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "18 Jan 2012",
}

@Article{Sladek:2012:ICS,
  author =       "Vladim{\'\i}r Sl{\'a}dek and Vladim{\'\i}r Luke{\v{s}}
                 and Michal Il{\v{c}}in and Stanislav Biskupi{\v{c}}",
  title =        "Ab initio calculation of structure and transport
                 properties of {He\ldots{}X (X = Zn, Cd, Hg) van der
                 Waals} complexes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "7",
  pages =        "767--778",
  day =          "15",
  month =        mar,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.22904",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:04 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "6 Jan 2012",
}

@Article{Bosson:2012:IQC,
  author =       "M{\"a}el Bosson and Caroline Richard and Antoine Plet
                 and Sergei Grudinin and Stephane Redon",
  title =        "Interactive quantum chemistry: a divide-and-conquer
                 {ASED-MO} method",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "7",
  pages =        "779--790",
  day =          "15",
  month =        mar,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.22905",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:04 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Jan 2012",
}

@Article{Koppole:2012:DRP,
  author =       "Sampath Koppole and Michael Schaefer",
  title =        "A discriminative {Ramachandran} potential of mean
                 force aimed at minimizing secondary structure bias",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "7",
  pages =        "791--799",
  day =          "15",
  month =        mar,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.22908",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:04 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "6 Jan 2012",
}

@Article{Tai:2012:EST,
  author =       "Truong Ba Tai and Minh Tho Nguyen",
  title =        "Electronic structure and thermochemical properties of
                 silicon-doped lithium clusters {Li$_n$Si$^{0 \slash
                 +}$, $ n = 1 $--$8$}: New insights on their stability",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "7",
  pages =        "800--809",
  day =          "15",
  month =        mar,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.22911",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:04 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "13 Jan 2012",
}

@Article{Plessow:2012:SNU,
  author =       "Philipp Plessow and Florian Weigend",
  title =        "Software News and Updates: Seminumerical calculation
                 of the {Hartree--Fock} exchange matrix: {Application}
                 to two-component procedures and efficient evaluation of
                 local hybrid density functionals",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "7",
  pages =        "810--816",
  day =          "15",
  month =        mar,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.22901",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:04 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Jan 2012",
}

@Article{Gu:2012:SEP,
  author =       "Jiande Gu and Jing Wang and Yaoming Xie and Jerzy
                 Leszczynski and Henry F. {Schaefer III}",
  title =        "Structural and electronic property responses to the
                 arsenic\slash phosphorus exchange in {GC}-related {DNA}
                 of the {$B$}-form",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "8",
  pages =        "817--821",
  day =          "30",
  month =        mar,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.22880",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:05 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Feb 2012",
}

@Article{Erba:2012:EEM,
  author =       "Alessandro Erba and Cesare Pisani",
  title =        "Evaluation of the electron momentum density of
                 crystalline systems from ab initio linear combination
                 of atomic orbitals calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "8",
  pages =        "822--831",
  day =          "30",
  month =        mar,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.22907",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:05 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "25 Jan 2012",
}

@Article{Vorobjev:2012:PMF,
  author =       "Yury N. Vorobjev",
  title =        "Potential of mean force of water--proton bath and
                 molecular dynamic simulation of proteins at constant
                 {pH}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "8",
  pages =        "832--842",
  day =          "30",
  month =        mar,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.22909",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:05 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "25 Jan 2012",
}

@Article{Chakraborty:2012:VNL,
  author =       "Debashree Chakraborty and Amalendu Chandra",
  title =        "Voids and necks in liquid ammonia and their roles in
                 diffusion of ions of varying size",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "8",
  pages =        "843--852",
  day =          "30",
  month =        mar,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.22910",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:05 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "18 Jan 2012",
}

@Article{Mooney:2012:MIG,
  author =       "Barbara Logan Mooney and L. Ren{\'e} Corrales and
                 Aurora E. Clark",
  title =        "{MoleculaRnetworks}: an integrated graph theoretic and
                 data mining tool to explore solvent organization in
                 molecular simulation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "8",
  pages =        "853--860",
  day =          "30",
  month =        mar,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.22917",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:05 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "25 Jan 2012",
}

@Article{Zhou:2012:CMF,
  author =       "Cai-Hua Zhou and Xiang Zhao",
  title =        "Chemically modified fullerene derivatives as
                 photosensitizers in photodynamic therapy: a
                 first-principles study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "8",
  pages =        "861--867",
  day =          "30",
  month =        mar,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.22922",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:05 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "18 Jan 2012",
}

@Article{Zhao:2012:SNU,
  author =       "Ying Zhao and Antonio {De Nicola} and Toshihiro
                 Kawakatsu and Giuseppe Milano",
  title =        "Software News and Updates: Hybrid particle-field
                 molecular dynamics simulations: {Parallelization} and
                 benchmarks",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "8",
  pages =        "868--880",
  day =          "30",
  month =        mar,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.22883",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:05 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "25 Jan 2012",
}

@Article{Hellweg:2012:SNU,
  author =       "Arnim Hellweg and Michael Diedenhofen and Uwe Huniar",
  title =        "Software News and Updates: {{\tt thermocalc}} --- a
                 poor man's approach to computational thermochemistry",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "8",
  pages =        "881--886",
  day =          "30",
  month =        mar,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.22918",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:05 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "25 Jan 2012",
}

@Article{Ullmann:2012:SNU,
  author =       "R. Thomas Ullmann and G. Matthias Ullmann",
  title =        "Software News and Updates: {GMCT}: a {Monte Carlo}
                 simulation package for macromolecular receptors",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "8",
  pages =        "887--900",
  day =          "30",
  month =        mar,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.22919",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:05 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "25 Jan 2012",
}

@Article{Ribeiro:2012:SNU,
  author =       "Andr{\'e} A. S. T. Ribeiro and Ricardo B. de
                 Alencastro",
  title =        "Software News and Updates: Mixed {Monte Carlo}\slash
                 molecular dynamics simulations in explicit solvent",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "8",
  pages =        "901--905",
  day =          "30",
  month =        mar,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.22925",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:05 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "25 Jan 2012",
}

@Article{Balabin:2012:SNU,
  author =       "Ilya A. Balabin and Xiangqian Hu and David N.
                 Beratan",
  title =        "Software News and Updates: Exploring biological
                 electron transfer pathway dynamics with the {Pathways
                 Plugin} for {VMD}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "8",
  pages =        "906--910",
  day =          "30",
  month =        mar,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.22927",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:05 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Feb 2012",
}

@Article{vanLenthe:2012:LEE,
  author =       "J. H. van Lenthe and H. B. Broer-Braam and Z. Rashid",
  title =        "Letters to the Editor: On the efficiency of {VBSCF}
                 algorithms, a comment on {``An efficient algorithm for
                 energy gradients and orbital optimization in valence
                 bond theory''}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "8",
  pages =        "911--913",
  day =          "30",
  month =        mar,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.22924",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:05 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  note =         "See \cite{Song:2009:EAE}.",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "25 Jan 2012",
}

@Article{Wu:2012:LER,
  author =       "Wei Wu and Yirong Mo",
  title =        "Letters to the Editor: Reply to comment on the paper
                 {``An Efficient Algorithm for Energy Gradients and
                 Orbital Optimization in Valence Bond Theory''}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "8",
  pages =        "914--915",
  day =          "30",
  month =        mar,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.22923",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:05 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Feb 2012",
}

@Article{Solomentsev:2012:EEE,
  author =       "Gleb Y. Solomentsev and Niall J. English and Damian A.
                 Mooney",
  title =        "Effects of external electromagnetic fields on the
                 conformational sampling of a short alanine peptide",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "9",
  pages =        "917--923",
  day =          "5",
  month =        apr,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.22912",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:05 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "13 Feb 2012",
}

@Article{Ishida:2012:FTG,
  author =       "Kazuhiro Ishida",
  title =        "{Fourier} transform general formula for systematic
                 potentials",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "9",
  pages =        "924--936",
  day =          "5",
  month =        apr,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.22913",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:05 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Feb 2012",
}

@Article{Bezkorovaynaya:2012:MSS,
  author =       "Olga Bezkorovaynaya and Alexander Lukyanov and Kurt
                 Kremer and Christine Peter",
  title =        "Multiscale simulation of small peptides: {Consistent}
                 conformational sampling in atomistic and coarse-grained
                 models",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "9",
  pages =        "937--949",
  day =          "5",
  month =        apr,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.22915",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:05 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Feb 2012",
}

@Article{Tan:2012:CSP,
  author =       "Jeffrey S. Tan and Stephan X. M. Boerrigter and
                 Raymond P. Scaringe and Kenneth R. Morris",
  title =        "Core-shell potential-derived point charges",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "9",
  pages =        "950--957",
  day =          "5",
  month =        apr,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.22920",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:05 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "3 Feb 2012",
}

@Article{Moura:2012:QMM,
  author =       "Gustavo L. C. Moura and Alfredo M. Simas",
  title =        "Quantum molecular mechanics --- a noniterative
                 procedure for the fast ab initio calculation of closed
                 shell systems",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "9",
  pages =        "958--969",
  day =          "5",
  month =        apr,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.22921",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:05 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "8 Feb 2012",
}

@Article{Palma:2012:CBA,
  author =       "P. Nuno Palma and Maria Jo{\~a}o Bonif{\'a}cio and Ana
                 Isabel Loureiro and Patr{\'\i}cio Soares-da-Silva",
  title =        "Computation of the binding affinities of
                 catechol-{O}-methyltransferase inhibitors:
                 Multisubstate relative free energy calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "9",
  pages =        "970--986",
  day =          "5",
  month =        apr,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.22926",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:05 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "25 Jan 2012",
}

@Article{Lingam:2012:DFS,
  author =       "Ch. Bheema Lingam and K. Ramesh Babu and Surya P.
                 Tewari and G. Vaitheeswaran",
  title =        "Density functional study of electronic,bonding, and
                 vibrational properties of {Ca(NH$_2$BH$_3$ )$_2$}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "9",
  pages =        "987--997",
  day =          "5",
  month =        apr,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.22929",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:05 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "13 Feb 2012",
}

@Article{Wang:2012:LPD,
  author =       "Shi-Bao Wang and Arvin Huang-Te Li and Sheng D. Chao",
  title =        "Liquid properties of dimethyl ether from molecular
                 dynamics simulations using ab initio force fields",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "9",
  pages =        "998--1003",
  day =          "5",
  month =        apr,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.22930",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:05 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "25 Jan 2012",
}

@Article{Kopitz:2012:ISR,
  author =       "Hannes Kopitz and Daniel A. Cashman and Stefania
                 Pfeiffer-Marek and Holger Gohlke",
  title =        "Influence of the solvent representation on vibrational
                 entropy calculations: Generalized {Born} versus
                 distance-dependent dielectric model",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "9",
  pages =        "1004--1013",
  day =          "5",
  month =        apr,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.22933",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:05 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Feb 2012",
}

@Article{Cantatore:2012:SMP,
  author =       "Valentina Cantatore and Giovanni Granucci and Maurizio
                 Persico",
  title =        "Stochastic model for photoinduced anisotropy",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "10",
  pages =        "1015--1022",
  day =          "15",
  month =        apr,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.22931",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:05 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "13 Feb 2012",
}

@Article{Turcheniuk:2012:PVI,
  author =       "K. V. Turcheniuk and A. B. Rozhenko",
  title =        "$ (\sigma^3, \lambda^5) $-phosphoranes versus $
                 (\sigma^3, \lambda^3) $-thiaphosphiranes: Quantum
                 chemical investigation of products of phosphaalkene
                 sulfurization",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "10",
  pages =        "1023--1028",
  day =          "15",
  month =        apr,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.22932",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:05 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "8 Feb 2012",
}

@Article{Ricci:2012:DFT,
  author =       "Antonio Ricci and Andrea Brancale",
  title =        "Density functional theory calculation of cyclic
                 carboxylic phosphorus mixed anhydrides as possible
                 intermediates in biochemical reactions: {Implications}
                 for the {Pro-Tide} approach",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "10",
  pages =        "1029--1037",
  day =          "15",
  month =        apr,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.22934",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:05 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "8 Feb 2012",
}

@Article{Cao:2012:TIP,
  author =       "Qi Cao and Jing Wang and Zhao-Shuo Tian and Zai-Feng
                 Xie and Fu-Quan Bai",
  title =        "Theoretical investigation on the photophysical
                 properties of {N}-heterocyclic carbene iridium ({III})
                 complexes (fpmb)$_x$ {Ir(bptz)$_{3 - x}$} ($ x = 1
                 $--$2$ )",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "10",
  pages =        "1038--1046",
  day =          "15",
  month =        apr,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.22935",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:05 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "21 Feb 2012",
}

@Article{Baskaran:2012:FCP,
  author =       "Sambath Baskaran and Masilamani Tamizmani and
                 Thanigachalam Mahalakshmi and Chinnappan Sivasankar",
  title =        "A {[Fe(CB$_6$ )]} platform for binding of small
                 molecules: {Insights} from {DFT} calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "10",
  pages =        "1047--1054",
  day =          "15",
  month =        apr,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.22936",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:05 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "8 Feb 2012",
}

@Article{Cacelli:2012:AAP,
  author =       "Ivo Cacelli and Antonella Cimoli and Paolo Roberto
                 Livotto and Giacomo Prampolini",
  title =        "An automated approach for the parameterization of
                 accurate intermolecular force-fields: {Pyridine} as a
                 case study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "10",
  pages =        "1055--1067",
  day =          "15",
  month =        apr,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.22937",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:05 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "16 Feb 2012",
}

@Article{Koukaras:2012:SSE,
  author =       "Emmanuel N. Koukaras and Aristides D. Zdetsis and
                 Panaghiotis Karamanis and Claude Pouchan and Aggelos
                 Avramopoulos and Manthos G. Papadopoulos",
  title =        "Structural and static electric response properties of
                 highly symmetric lithiated silicon cages: {Theoretical}
                 predictions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "10",
  pages =        "1068--1079",
  day =          "15",
  month =        apr,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.22938",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:05 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "16 Feb 2012",
}

@Article{Dracinsky:2012:VAC,
  author =       "Martin Dra{\v{c}}{\'\i}nsk{\'y} and Petr Bou{\v{r}}",
  title =        "Vibrational averaging of the chemical shift in
                 crystalline $ \alpha $-glycine",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "10",
  pages =        "1080--1089",
  day =          "15",
  month =        apr,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.22940",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:05 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "16 Feb 2012",
}

@Article{Quartarolo:2012:TIB,
  author =       "Angelo Domenico Quartarolo and Sandro Giuseppe Chiodo
                 and Nino Russo",
  title =        "A {TDDFT} investigation of bay substituted
                 perylenediimides: {Absorption} and intersystem
                 crossing",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "11",
  pages =        "1091--1100",
  day =          "30",
  month =        apr,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.22914",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:06 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "28 Feb 2012",
}

@Article{Zhang:2012:DFT,
  author =       "Riguang Zhang and Luzhi Song and Baojun Wang and Zhong
                 Li",
  title =        "A density functional theory investigation on the
                 mechanism and kinetics of dimethyl carbonate formation
                 on {Cu$_2$O} catalyst",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "11",
  pages =        "1101--1110",
  day =          "30",
  month =        apr,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.22939",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:06 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "17 Feb 2012",
}

@Article{Randic:2012:CCC,
  author =       "Milan Randi{\'c} and Damir Vuki{\v{c}}evi{\'c} and
                 Alexandru T. Balaban and Marjan Vra{\v{c}}ko and Dejan
                 Plav{\v{s}}i{\'c}",
  title =        "Conjugated circuits currents in hexabenzocoronene and
                 its derivatives formed by joining proximal carbons",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "11",
  pages =        "1111--1122",
  day =          "30",
  month =        apr,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.22941",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:06 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "17 Feb 2012",
}

@Article{Evarestov:2012:FPC,
  author =       "Robert A. Evarestov and Andrei V. Bandura",
  title =        "First-principles calculations on the four phases of
                 {BaTiO$_3$}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "11",
  pages =        "1123--1130",
  day =          "30",
  month =        apr,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.22942",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:06 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "27 Feb 2012",
}

@Article{Chandra:2012:TII,
  author =       "Asit K. Chandra and Th{\'e}r{\`e}se Zeegers-Huyskens",
  title =        "A theoretical investigation of the interaction between
                 substituted carbonyl derivatives and water: {Open} or
                 cyclic complexes?",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "11",
  pages =        "1131--1141",
  day =          "30",
  month =        apr,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.22943",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:06 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "17 Feb 2012",
}

@Article{Click:2012:IEP,
  author =       "Timothy H. Click and Sergei Y. Ponomarev and George A.
                 Kaminski",
  title =        "Importance of electrostatic polarizability in
                 calculating cysteine acidity constants and {copper(I)}
                 binding energy of {{\em Bacillus subtilis\/}} {CopZ}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "11",
  pages =        "1142--1151",
  day =          "30",
  month =        apr,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.22944",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:06 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "27 Feb 2012",
}

@Article{Boschitsch:2012:FNS,
  author =       "Alexander H. Boschitsch and Pavel V. Danilov",
  title =        "Formulation of a new and simple nonuniform
                 size-modified {Poisson--Boltzmann} description",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "11",
  pages =        "1152--1164",
  day =          "30",
  month =        apr,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.22946",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:06 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "27 Feb 2012",
}

@Article{Saha:2012:CSS,
  author =       "Supriya Saha and Sougata Pal and Pranab Sarkar and A.
                 L. Rosa and Th. Frauenheim",
  title =        "A complete set of self-consistent charge
                 density-functional tight-binding parametrization of
                 zinc chalcogenides {(ZnX; X = O, S, Se, and Te)}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "12",
  pages =        "1165--1178",
  day =          "5",
  month =        may,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.22945",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:06 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "6 Mar 2012",
}

@Article{Mikulskis:2012:SAL,
  author =       "Paulius Mikulskis and Samuel Genheden and Karin
                 Wichmann and Ulf Ryde",
  title =        "A semiempirical approach to ligand-binding affinities:
                 {Dependence} on the {Hamiltonian} and corrections",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "12",
  pages =        "1179--1189",
  day =          "5",
  month =        may,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.22949",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:06 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Mar 2012",
}

@Article{Laflamme:2012:SIS,
  author =       "Patrick Laflamme and Alexandre Beaudoin and Thomas
                 Chapaton and Claude Spino and Armand Soldera",
  title =        "Simulated infrared spectra of triflic acid during
                 proton dissociation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "12",
  pages =        "1190--1196",
  day =          "5",
  month =        may,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.22950",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:06 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "4 Mar 2012",
}

@Article{Rokob:2012:CCM,
  author =       "Tibor Andr{\'a}s Rokob and Lubom{\'\i}r
                 Rul{\'\i}{\v{s}}ek",
  title =        "Curvature correction for microiterative optimizations
                 with {QM\slash MM} electronic embedding",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "12",
  pages =        "1197--1206",
  day =          "5",
  month =        may,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.22951",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:06 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "17 Feb 2012",
}

@Article{Pool:2012:SNU,
  author =       "Ren{\'e} Pool and Jaap Heringa and Martin Hoefling and
                 Roland Schulz and Jeremy C. Smith and K. Anton
                 Feenstra",
  title =        "Software News and Updates: Enabling grand-canonical
                 {Monte Carlo}: {Extending} the flexibility of {GROMACS}
                 through the {GromPy} {Python} interface module",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "12",
  pages =        "1207--1214",
  day =          "5",
  month =        may,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.22947",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:06 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "28 Feb 2012",
}

@Article{Wagener:2012:SNU,
  author =       "Markus Wagener and Jacob de Vlieg and Sander B.
                 Nabuurs",
  title =        "Software News and Updates: Flexible protein-ligand
                 docking using the {Fleksy} protocol",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "12",
  pages =        "1215--1217",
  day =          "5",
  month =        may,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.22948",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:06 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "28 Feb 2012",
}

@Article{Toropova:2012:SNU,
  author =       "A. P. Toropova and A. A. Toropov and A. Lombardo and
                 A. Roncaglioni and E. Benfenati and G. Gini",
  title =        "Software News and Updates: Coral: {QSAR} models for
                 acute toxicity in fathead minnow ({{\em Pimephales
                 promelas\/}})",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "12",
  pages =        "1218--1223",
  day =          "5",
  month =        may,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.22953",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:06 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "27 Feb 2012",
}

@Article{Lu:2012:MAD,
  author =       "You Lu and Zhenggang Lan and Walter Thiel",
  title =        "Monomeric adenine decay dynamics influenced by the
                 {DNA} environment",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "13",
  pages =        "1225--1235",
  day =          "15",
  month =        may,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.22952",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:06 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "13 Mar 2012",
}

@Article{Gonzalez:2012:SRI,
  author =       "Marta Gonz{\'a}lez and Roi {\'A}lvarez Rodr{\'\i}guez
                 and Maria Magdalena Cid and Carlos Silva L{\'o}pez",
  title =        "A stepwise retro-imino-ene as a key step in the
                 mechanism of allene formation via the {Crabb{\'e}}
                 acetylene homologation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "13",
  pages =        "1236--1239",
  day =          "15",
  month =        may,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.22954",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:06 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "4 Mar 2012",
}

@Article{Otero:2012:CRF,
  author =       "Nicol{\'a}s Otero and Marcos Mandado",
  title =        "Chemical reactivity in the framework of pair density
                 functional theories",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "13",
  pages =        "1240--1251",
  day =          "15",
  month =        may,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.22955",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:06 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "6 Mar 2012",
}

@Article{Kim:2012:BDV,
  author =       "Deok-Soo Kim and Joonghyun Ryu and Hayong Shin and
                 Youngsong Cho",
  title =        "Beta-decomposition for the volume and area of the
                 union of three-dimensional balls and their offsets",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "13",
  pages =        "1252--1273",
  day =          "15",
  month =        may,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.22956",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:06 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Mar 2012",
}

@Article{Lin:2012:TDV,
  author =       "Jyh Shing Lin and Shao-Yu Lu and Po-Jung Tseng and
                 Wen-Chi Chou",
  title =        "Temperature dependence of vibrational modes of
                 {CH$_3$CC$_{(ads)}$} and {I$_{(ads)}$} coadsorbed on
                 {Ag(111)}: ab initio molecular dynamics approach",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "13",
  pages =        "1274--1283",
  day =          "15",
  month =        may,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.22958",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:06 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Mar 2012",
}

@Article{Mahapatra:2012:DPS,
  author =       "Uttam Sinha Mahapatra and Sudip Chattopadhyay",
  title =        "Diagnosis of the performance of the state-specific
                 multireference coupled-cluster method with different
                 truncation schemes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "14",
  pages =        "1285--1303",
  day =          "30",
  month =        may,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.22960",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:07 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "15 Mar 2012",
}

@Article{Deglmann:2012:TCR,
  author =       "Peter Deglmann and Stephan Schenk",
  title =        "Thermodynamics of chemical reactions with {COSMO-RS}:
                 the extreme case of charge separation or
                 recombination",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "14",
  pages =        "1304--1320",
  day =          "30",
  month =        may,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.22961",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:07 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "20 Mar 2012",
}

@Article{Zeng:2012:AII,
  author =       "Yanli Zeng and Min Zhu and Xiaoyan Li and Shijun Zheng
                 and Lingpeng Meng",
  title =        "Assessment of intermolecular interactions at three
                 sites of the arylalkyne in phenylacetylene-containing
                 lithium-bonded complexes: ab initio and {QTAIM}
                 studies",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "14",
  pages =        "1321--1327",
  day =          "30",
  month =        may,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.22962",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:07 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "20 Mar 2012",
}

@Article{Shi:2012:USA,
  author =       "Guosheng Shi and Yihong Ding and Haiping Fang",
  title =        "Unexpectedly strong anion--$ \pi $ interactions on the
                 graphene flakes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "14",
  pages =        "1328--1337",
  day =          "30",
  month =        may,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.22964",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:07 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "20 Mar 2012",
}

@Article{Gomes:2012:SNU,
  author =       "Thiago C. F. Gomes and Munir S. Skaf",
  title =        "Software News and Updates: {Cellulose-Builder}: a
                 toolkit for building crystalline structures of
                 cellulose",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "14",
  pages =        "1338--1346",
  day =          "30",
  month =        may,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.22959",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:07 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "15 Mar 2012",
}

@Article{Yu:2012:AIM,
  author =       "Feng Yu",
  title =        "Assessment of ab initio {MP2} and density functionals
                 for characterizing the potential energy profiles of the
                 {S$_N$2} reactions at {N} center",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "15",
  pages =        "1347--1352",
  day =          "5",
  month =        jun,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.22963",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:07 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "20 Mar 2012",
}

@Article{Tang:2012:DDB,
  author =       "Shanshan Tang and Jingping Zhang",
  title =        "Design of donors with broad absorption regions and
                 suitable frontier molecular orbitals to match typical
                 acceptors via substitution on oligo(thienylenevinylene)
                 toward solar cells",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "15",
  pages =        "1353--1363",
  day =          "5",
  month =        jun,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.22966",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:07 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "4 Apr 2012",
}

@Article{Kashmirian:2012:MDE,
  author =       "Jennifer M. Kashmirian and Alfred Uhlherr and Alan
                 Dorin and David G. Green",
  title =        "Molecular dynamics extended for fluctuating networks:
                 {Application} to water",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "15",
  pages =        "1364--1373",
  day =          "5",
  month =        jun,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.22967",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:07 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "27 Mar 2012",
}

@Article{Mei:2012:EPC,
  author =       "Ye Mei and Yong L. Li and Juan Zeng and John Z. H.
                 Zhang",
  title =        "Electrostatic polarization is critical for the strong
                 binding in streptavidin-biotin system",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "15",
  pages =        "1374--1382",
  day =          "5",
  month =        jun,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.22970",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:07 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "30 Mar 2012",
}

@Article{Huggins:2012:BTA,
  author =       "David J. Huggins",
  title =        "Benchmarking the thermodynamic analysis of water
                 molecules around a model beta sheet",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "15",
  pages =        "1383--1392",
  day =          "5",
  month =        jun,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.22971",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:07 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "27 Mar 2012",
}

@Article{Sherman:2012:SNU,
  author =       "William B. Sherman",
  title =        "Software News and Updates: {HolT Hunter}: {Software}
                 for identifying and characterizing low-strain {DNA}
                 {Holliday} triangles",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "15",
  pages =        "1393--1405",
  day =          "5",
  month =        jun,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.22975",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:07 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "4 Apr 2012",
}

@Article{Zapata-Rivera:2012:RML,
  author =       "Jhon Zapata-Rivera and Rosa Caballol and Carmen J.
                 Calzado",
  title =        "The role of macrocyclic ligands in the peroxo\slash
                 superoxo nature of {Ni--O$_2$} biomimetic complexes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "16",
  pages =        "1407--1415",
  day =          "15",
  month =        jun,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.22965",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:07 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "12 Apr 2012",
}

@Article{Ji:2012:EIP,
  author =       "Chang G. Ji and John Z. H. Zhang",
  title =        "Effect of interprotein polarization on
                 protein--protein binding energy",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "16",
  pages =        "1416--1420",
  day =          "15",
  month =        jun,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.22969",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:07 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "12 Apr 2012",
}

@Article{Wu:2012:DCD,
  author =       "Anan Wu and Xin Xu",
  title =        "{DCMB} that combines divide-and-conquer and
                 mixed-basis set methods for accurate geometry
                 optimizations, total energies, and vibrational
                 frequencies of large molecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "16",
  pages =        "1421--1432",
  day =          "15",
  month =        jun,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.22973",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:07 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "12 Apr 2012",
}

@Article{Lv:2012:IMT,
  author =       "Shuhui Lv and Xiaojuan Liu and Hongping Li and Lin Han
                 and Zhongchang Wang and Jian Meng",
  title =        "Insulator--metal transition driven by pressure and
                 {B}-site disorder in double perovskite
                 {La$_2$CoMnO$_6$}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "16",
  pages =        "1433--1439",
  day =          "15",
  month =        jun,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.22976",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:07 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "4 Apr 2012",
}

@Article{Illingworth:2012:SSS,
  author =       "Christopher J. R. Illingworth and Sree V. Chintipalli
                 and Stefano A. Serapian and Andrew D. Miller and Vaclav
                 Veverka and Mark D. Carr and Christopher A. Reynolds",
  title =        "The statistical significance of selected
                 sense--antisense peptide interactions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "16",
  pages =        "1440--1447",
  day =          "15",
  month =        jun,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.22977",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:07 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  note =         "See erratum \cite{Illingworth:2013:ESS}.",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "4 Apr 2012",
}

@Article{Tang:2012:CFF,
  author =       "Hao Tang and Zhuo Li and Yu-Hong Yang and Ying Zhao
                 and Su-Qin Wan and Hui-Ling Liu and Xu-Ri Huang",
  title =        "Comparison of the {FeO$^{2+}$} and {FeS$^{2+}$}
                 complexes in the cyanide and isocyanide ligand
                 environment for methane hydroxylation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "16",
  pages =        "1448--1457",
  day =          "15",
  month =        jun,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.22978",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:07 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 Apr 2012",
}

@Article{Biswas:2012:SMS,
  author =       "Pradip K. Biswas and Nadeem A. Vellore and Jeremy A.
                 Yancey and Tugba G. Kucukkal and Galen Collier and
                 Bernard R. Brooks and Steven J. Stuart and Robert A.
                 Latour",
  title =        "Simulation of multiphase systems utilizing independent
                 force fields to control intraphase and interphase
                 behavior",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "16",
  pages =        "1458--1466",
  day =          "15",
  month =        jun,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.22979",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:07 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "4 Apr 2012",
}

@Article{Steiner:2012:CRF,
  author =       "Denise Steiner and Chris Oostenbrink and Wilfred F.
                 van Gunsteren",
  title =        "Calculation of the relative free energy of oxidation
                 of azurin at {pH 5} and {pH 9}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "17",
  pages =        "1467--1477",
  day =          "30",
  month =        jun,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.22972",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:07 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 Apr 2012",
}

@Article{Gusarov:2012:ETS,
  author =       "Sergey Gusarov and Bhalchandra S. Pujari and Andriy
                 Kovalenko",
  title =        "Efficient treatment of solvation shells in {$3$D}
                 molecular theory of solvation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "17",
  pages =        "1478--1494",
  day =          "30",
  month =        jun,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.22974",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:07 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "20 Apr 2012",
}

@Article{Sax:2012:LMO,
  author =       "Alexander F. Sax",
  title =        "Localization of molecular orbitals on fragments",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "17",
  pages =        "1495--1510",
  day =          "30",
  month =        jun,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.22980",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:07 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "20 Apr 2012",
}

@Article{Denis:2012:IBA,
  author =       "Pablo A. Denis",
  title =        "Interaction between alkyl radicals and single wall
                 carbon nanotubes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "17",
  pages =        "1511--1516",
  day =          "30",
  month =        jun,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.22981",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:07 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 Apr 2012",
}

@Article{Jungsuttiwong:2012:ECS,
  author =       "Siriporn Jungsuttiwong and Thanisorn Yakhanthip and
                 Yaowarat Surakhot and Janeeya Khunchalee and Taweesak
                 Sudyoadsuk and Vinich Promarak and Nawee Kungwan and
                 Supawadee Namuangruk",
  title =        "The effect of conjugated spacer on novel carbazole
                 derivatives for dye-sensitized solar cells: Density
                 functional theory\slash time-dependent density
                 functional theory study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "17",
  pages =        "1517--1523",
  day =          "30",
  month =        jun,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.22983",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:07 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "16 Apr 2012",
}

@Article{Anonymous:2012:RPP,
  author =       "Anonymous",
  title =        "Retracted: {``Prediction of posttranslational
                 modification sites from sequences with kernel methods''
                 by Xiaobo Wang, Yongcui Wang, Yingjie Tian, Xiaojian
                 Shao, Ling-Yun Wu, and Naiyang Deng, published online
                 on 21 April 2010}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "17",
  pages =        "1524--1524",
  day =          "30",
  month =        jun,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.21526",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:07 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "21 Apr 2010",
  remark =       "From the abstract: ``The retraction has been agreed
                 because a computational error produced results that led
                 the authors to overstate the level of performance of
                 their computing model.''",
}

@Article{Gfeller:2012:EMM,
  author =       "David Gfeller and Olivier Michielin and Vincent
                 Zoete",
  title =        "Expanding molecular modeling and design tools to
                 non-natural sidechains",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "18",
  pages =        "1525--1535",
  day =          "5",
  month =        jul,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.22982",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:08 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "14 Apr 2012",
}

@Article{Sindhikara:2012:PAP,
  author =       "Daniel J. Sindhikara and Norio Yoshida and Fumio
                 Hirata",
  title =        "{Placevent}: an algorithm for prediction of explicit
                 solvent atom distribution --- application to {HIV-1}
                 protease and {F-ATP} synthase",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "18",
  pages =        "1536--1543",
  day =          "5",
  month =        jul,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.22984",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:08 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "20 Apr 2012",
}

@Article{Settels:2012:CES,
  author =       "Volker Settels and Wenlan Liu and Jens Pflaum and
                 Reinhold F. Fink and Bernd Engels",
  title =        "Comparison of the electronic structure of different
                 perylene-based dye-aggregates",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "18",
  pages =        "1544--1553",
  day =          "5",
  month =        jul,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.22986",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:08 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 Apr 2012",
}

@Article{Bandura:2012:FPC,
  author =       "Andrei V. Bandura and Robert A. Evarestov",
  title =        "First-principles calculations on thermodynamic
                 properties of {BaTiO$_3$} rhombohedral phase",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "18",
  pages =        "1554--1563",
  day =          "5",
  month =        jul,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.22988",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:08 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 Apr 2012",
}

@Article{Yang:2012:GAN,
  author =       "Keda Yang and Jiaye Su and Hongxia Guo",
  title =        "{GPU} accelerated numerical simulations of
                 viscoelastic phase separation model",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "18",
  pages =        "1564--1571",
  day =          "5",
  month =        jul,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.22990",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:08 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 Apr 2012",
}

@Article{Lehtola:2012:SNU,
  author =       "Jussi Lehtola and Mikko Hakala and Arto Sakko and
                 Keijo H{\"a}m{\"a}l{\"a}inen",
  title =        "Software News and Updates: {ERKALE} --- a flexible
                 program package for {X}-ray properties of atoms and
                 molecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "18",
  pages =        "1572--1585",
  day =          "5",
  month =        jul,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.22987",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:08 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 Apr 2012",
}

@Article{Wang:2012:ESH,
  author =       "Jing Wang and Jiande Gu and Jerzy Leszczynski",
  title =        "The electronic spectra and the {H}-bonding pattern of
                 the sulfur and selenium substituted guanines",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "19",
  pages =        "1587--1593",
  day =          "15",
  month =        jul,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.22991",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:08 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 Apr 2012",
}

@Article{Buenker:2012:ISP,
  author =       "Robert J. Buenker and Heinz-Peter Liebermann",
  title =        "Ab initio study of the positronation of the {CaO} and
                 {SrO} molecules including calculation of annihilation
                 rates",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "19",
  pages =        "1594--1602",
  day =          "15",
  month =        jul,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.22992",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:08 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "20 Apr 2012",
}

@Article{Berezniak:2012:SDA,
  author =       "Tomasz Bere{\'z}niak and Andres J{\"a}schke and Jeremy
                 C. Smith and Petra Imhof",
  title =        "Stereoselection in the {Diels--Alderase} ribozyme: a
                 molecular dynamics study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "19",
  pages =        "1603--1614",
  day =          "15",
  month =        jul,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.22993",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:08 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "2 May 2012",
}

@Article{Kendrick:2012:EVW,
  author =       "John Kendrick and Frank J. J. Leusen and Marcus A.
                 Neumann",
  title =        "Empirical {van der Waals} corrections to solid-state
                 density functional theory: {Iodine} and phosphorous
                 containing molecular crystals",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "19",
  pages =        "1615--1622",
  day =          "15",
  month =        jul,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.22994",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:08 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 Apr 2012",
}

@Article{Panosetti:2012:AMC,
  author =       "Chiara Panosetti and Werner A. Hofer",
  title =        "Adsorption of metadiiodobenzene on {Cu(110)}: a
                 theoretical study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "19",
  pages =        "1623--1631",
  day =          "15",
  month =        jul,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.22998",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:08 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "2 May 2012",
}

@Article{Yesylevskyy:2012:SNU,
  author =       "Semen O. Yesylevskyy",
  title =        "Software News and Updates: {Pteros}: Fast and easy to
                 use open-source {C++} library for molecular analysis",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "19",
  pages =        "1632--1636",
  day =          "15",
  month =        jul,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.22989",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:08 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "27 Apr 2012",
}

@Article{Largent:2012:SNU,
  author =       "R. Jeffrey Largent and William F. Polik and J. R.
                 Schmidt",
  title =        "Software News and Updates: {Symmetrizer}: Algorithmic
                 determination of point groups in nearly symmetric
                 molecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "19",
  pages =        "1637--1642",
  day =          "15",
  month =        jul,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.22995",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:08 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "2 May 2012",
}

@Article{Roberts:2012:SNU,
  author =       "Benjamin P. Roberts and Gustavo M. Seabra and Adrian
                 E. Roitberg and Kenneth M. Merz and Erik Deumens and
                 Juan Torras and Samuel B. Trickey",
  title =        "Software News and Updates: Commentary: Comment on {``A
                 minimal implementation of the AMBER--GAUSSIAN interface
                 for Ab Initio QM\slash MM-MD simulation''}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "19",
  pages =        "1643--1644",
  day =          "15",
  month =        jul,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23003",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:08 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  note =         "See \cite{Okamoto:2011:MIA}.",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "8 May 2012",
}

@Article{Kulp:2012:SIM,
  author =       "Daniel W. Kulp and Sabareesh Subramaniam and Jason E.
                 Donald and Brett T. Hannigan and Benjamin K. Mueller
                 and Gevorg Grigoryan and Alessandro Senes",
  title =        "Structural informatics, modeling, and design with an
                 open-source {Molecular Software Library (MSL)}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "20",
  pages =        "1645--1661",
  day =          "30",
  month =        jul,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.22968",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:08 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "8 May 2012",
}

@Article{Kim:2012:MSD,
  author =       "Hyun Woo Kim and Young Min Rhee",
  title =        "Molecule-specific determination of atomic
                 polarizabilities with the polarizable atomic multipole
                 model",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "20",
  pages =        "1662--1672",
  day =          "30",
  month =        jul,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.22985",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:08 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "8 May 2012",
}

@Article{Kramer:2012:AME,
  author =       "Christian Kramer and Peter Gedeck and Markus Meuwly",
  title =        "Atomic multipoles: {Electrostatic} potential fit,
                 local reference axis systems, and conformational
                 dependence",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "20",
  pages =        "1673--1688",
  day =          "30",
  month =        jul,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.22996",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:08 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "28 Apr 2012",
}

@Article{Kefalidis:2012:DSM,
  author =       "Christos E. Kefalidis and Constantinos A. Tsipis",
  title =        "{DFT} study of the mechanism of hydroamination of
                 ethylene with ammonia catalyzed by diplatinum({II})
                 complexes: Inner- or outer-sphere?",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "20",
  pages =        "1689--1700",
  day =          "30",
  month =        jul,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.22999",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:08 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "27 Apr 2012",
}

@Article{Yu:2012:TSE,
  author =       "Xue-Fang Yu and Shohei Yamazaki and Tetsuya
                 Taketsugu",
  title =        "Theoretical study of the excited-state double proton
                 transfer in the (3-methyl-7-azaindole)-(7-azaindole)
                 heterodimer",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "20",
  pages =        "1701--1708",
  day =          "30",
  month =        jul,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23000",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:08 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "2 May 2012",
}

@Article{Plazinski:2012:DCI,
  author =       "Wojciech Plazinski and Mateusz Drach",
  title =        "The dynamics of the calcium-induced chain--chain
                 association in the polyuronate systems",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "20",
  pages =        "1709--1715",
  day =          "30",
  month =        jul,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23001",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:08 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "27 Apr 2012",
}

@Article{Chys:2012:SPC,
  author =       "Pieter Chys and Pablo Chac{\'o}n",
  title =        "Spinor product computations for protein
                 conformations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "21",
  pages =        "1717--1729",
  day =          "5",
  month =        aug,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23002",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:09 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "8 May 2012",
}

@Article{Antony:2012:FIP,
  author =       "Jens Antony and Stefan Grimme",
  title =        "Fully ab initio protein-ligand interaction energies
                 with dispersion corrected density functional theory",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "21",
  pages =        "1730--1739",
  day =          "5",
  month =        aug,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23004",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:09 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "9 May 2012",
}

@Article{Taxak:2012:MIC,
  author =       "Nikhil Taxak and Prashant V. Desai and Bhargav Patel
                 and Michael Mohutsky and Valentine J. Klimkowski and
                 Vijay Gombar and Prasad V. Bharatam",
  title =        "Metabolic-intermediate complex formation with
                 cytochrome {P450}: {Theoretical} studies in elucidating
                 the reaction pathway for the generation of reactive
                 nitroso intermediate",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "21",
  pages =        "1740--1747",
  day =          "5",
  month =        aug,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23008",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:09 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "21 May 2012",
}

@Article{Tabookht:2012:RBM,
  author =       "Zahra Tabookht and Xavier L{\'o}pez and Coen de Graaf
                 and Nathalie Guih{\'e}ry and Nicolas Suaud and Nadia
                 Benamor",
  title =        "Rationalization of the behavior of {M$_2$
                 (CH$_3$CS$_2$ )$_4$I (M = Ni, Pt)} chains at room
                 temperature from periodic density functional theory and
                 ab initio cluster calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "21",
  pages =        "1748--1761",
  day =          "5",
  month =        aug,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23009",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:09 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "21 May 2012",
}

@Article{Koley:2012:CIC,
  author =       "D. Koley and E. Arunan and S. Ramakrishnan",
  title =        "Computational investigations on covalent
                 dimerization\slash oligomerization of polyacenes: Is it
                 relevant to soot formation?",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "21",
  pages =        "1762--1772",
  day =          "5",
  month =        aug,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23014",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:09 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "21 May 2012",
}

@Article{Yang:2012:MZE,
  author =       "Hongfang Yang and Qisheng Song and Xinyu Song and
                 Yuxiang Bu",
  title =        "Multi-zinc-expanded graphene patches: {Tetraradical}
                 versus diradical character",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "21",
  pages =        "1773--1780",
  day =          "5",
  month =        aug,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23018",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:09 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "21 May 2012",
}

@Article{Zhu:2012:PPT,
  author =       "Weihua Zhu and Qingli Yan and Jinshan Li and Bibo
                 Cheng and Yuling Shao and Xuelan Xia and Heming Xiao",
  title =        "Prediction of the properties and thermodynamics of
                 formation for energetic nitrogen-rich salts composed of
                 triaminoguanidinium cation and
                 5-nitroiminotetrazolate-based anions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "22",
  pages =        "1781--1789",
  day =          "15",
  month =        aug,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23005",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:09 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 May 2012",
}

@Article{Liu:2012:TIS,
  author =       "Hui Liu and Fang Wang and Gui-Xiang Wang and Xue-Dong
                 Gong",
  title =        "Theoretical investigations on structure, density,
                 detonation properties, and sensitivity of the
                 derivatives of {PYX}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "22",
  pages =        "1790--1796",
  day =          "15",
  month =        aug,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23006",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:09 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 May 2012",
}

@Article{Dreuw:2012:CDI,
  author =       "Andreas Dreuw and Matthias A. Polkehn and Robert
                 Binder and Alexander Heckel and Stefan Knippenberg",
  title =        "Computational design of improved two-photon active
                 caging compounds based on nitrodibenzofuran",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "22",
  pages =        "1797--1805",
  day =          "15",
  month =        aug,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23007",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:09 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 May 2012",
}

@Article{Bartolomei:2012:FDG,
  author =       "Massimiliano Bartolomei and Fernando Pirani and
                 Antonio Lagan{\`a} and Andrea Lombardi",
  title =        "A full dimensional grid empowered simulation of the
                 {CO$_2$ + CO$_2$} processes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "22",
  pages =        "1806--1819",
  day =          "15",
  month =        aug,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23010",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:09 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 May 2012",
}

@Article{Wang:2012:DFT,
  author =       "Fang Wang and Hong-Chen Du and Hui Liu and Xue-Dong
                 Gong",
  title =        "Density functional theory study of high-pressure
                 effect on crystalline
                 4,4',6,6'-tetra(azido)hydrazo-1,3,5-triazine",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "22",
  pages =        "1820--1830",
  day =          "15",
  month =        aug,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23011",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:09 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 May 2012",
}

@Article{Pacios:2012:CSL,
  author =       "Luis F. Pacios and Cristina G{\'o}mez-Casado and
                 Leticia Tordesillas and Arantxa Palac{\'\i}n and Rosa
                 S{\'a}nchez-Monge and Araceli D{\'\i}az-Perales",
  title =        "Computational study of ligand binding in lipid
                 transfer proteins: {Structures}, interfaces, and free
                 energies of protein-lipid complexes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "22",
  pages =        "1831--1844",
  day =          "15",
  month =        aug,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23012",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:09 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 May 2012",
}

@Article{Kjaer:2012:NMR,
  author =       "Hanna Kj{\ae}r and Monia R. Nielsen and Gabriel I.
                 Pagola and Marta B. Ferraro and Paolo Lazzeretti and
                 Stephan P. A. Sauer",
  title =        "Nuclear magnetic resonance {$J$} coupling constant
                 polarizabilities of hydrogen peroxide: a basis set and
                 correlation study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "23",
  pages =        "1845--1853",
  day =          "5",
  month =        sep,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23013",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:09 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 May 2012",
}

@Article{Wu:2012:CDS,
  author =       "Guangfen Wu and Mingli Yang and Xingyu Guo and Jinlan
                 Wang",
  title =        "Comparative {DFT} study of {N$_2$} and no adsorption
                 on vanadium clusters {V$_n$} ($ n = 2 $--$ 13 $ )",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "23",
  pages =        "1854--1861",
  day =          "5",
  month =        sep,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23017",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:09 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "28 May 2012",
}

@Article{Wu:2012:QCI,
  author =       "Qunyan Wu and Chunmei Deng and Qian Peng and Yingli
                 Niu and Zhigang Shuai",
  title =        "Quantum chemical insights into the aggregation induced
                 emission phenomena: a {QM\slash MM} study for pyrazine
                 derivatives",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "23",
  pages =        "1862--1869",
  day =          "5",
  month =        sep,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23019",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:09 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 May 2012",
}

@Article{Guan:2012:KHA,
  author =       "Yulei Guan and Bolun Yang",
  title =        "Kinetics for the hydrogen-abstraction of {CH$_4$} with
                 {NO$_2$}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "23",
  pages =        "1870--1879",
  day =          "5",
  month =        sep,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23020",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:09 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 May 2012",
}

@Article{Foster:2012:BTF,
  author =       "Theresa J. Foster and Alexander D. {MacKerell Jr.} and
                 Olgun Guvench",
  title =        "Balancing target flexibility and target denaturation
                 in computational fragment-based inhibitor discovery",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "23",
  pages =        "1880--1891",
  day =          "5",
  month =        sep,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23026",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:09 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "28 May 2012",
}

@Article{Uppsten:2012:QCC,
  author =       "Malin Uppsten and Bo Durbeej",
  title =        "Quantum chemical comparison of vertical, adiabatic,
                 and $0$--$0$ excitation energies: {The PYP} and {GFP}
                 chromophores",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "23",
  pages =        "1892--1901",
  day =          "5",
  month =        sep,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23027",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:09 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "28 May 2012",
}

@Article{Toropov:2012:SNU,
  author =       "A. A. Toropov and A. P. Toropova and B. F. Rasulev and
                 E. Benfenati and G. Gini and D. Leszczynska and J.
                 Leszczynski",
  title =        "Software News and Updates: {Coral}: {QSPR} modeling of
                 rate constants of reactions between organic aromatic
                 pollutants and hydroxyl radical",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "23",
  pages =        "1902--1906",
  day =          "5",
  month =        sep,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23022",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:09 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "28 May 2012",
}

@Article{Anonymous:2012:CIIa,
  author =       "Anonymous",
  title =        "Cover Image: Inside Cover, Volume 33, Issue 23",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "23",
  pages =        "iii--iv",
  day =          "5",
  month =        sep,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23078",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:09 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "14 Jul 2012",
}

@Article{Anonymous:2012:CIVa,
  author =       "Anonymous",
  title =        "Cover Image, Volume 33, Issue 23",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "23",
  pages =        "i--ii",
  day =          "5",
  month =        sep,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23077",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:09 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "14 Jul 2012",
}

@Article{Horta:2012:RIP,
  author =       "Bruno A. C. Horta and Zhixiong Lin and Wei Huang and
                 Sereina Riniker and Wilfred F. van Gunsteren and
                 Philippe H. H{\"u}nenberger",
  title =        "Reoptimized interaction parameters for the
                 peptide-backbone model compound {N}-methylacetamide in
                 the {GROMOS} force field: Influence on the folding
                 properties of two beta-peptides in methanol",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "24",
  pages =        "1907--1917",
  day =          "15",
  month =        sep,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23021",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:09 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "30 May 2012",
}

@Article{Antoniotti:2012:GPR,
  author =       "Paola Antoniotti and Elena Bottizzo and Stefano
                 Borocci and Maria Giordani and Felice Grandinetti",
  title =        "Gas-phase reactions of {SiH$_n^+$} ($ n = 1, 2 $ )
                 with {NF$_3$}: a computational investigation on the
                 detailed mechanistic aspects",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "24",
  pages =        "1918--1926",
  day =          "15",
  month =        sep,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23023",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:09 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  note =         "See erratum \cite{Antoniotti:2013:EGP}.",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "28 May 2012",
}

@Article{Kim:2012:SHM,
  author =       "Tae-Rae Kim and Sangho Oh and Joshua SungWoo Yang and
                 Sanghyuk Lee and Seokmin Shin and Jinhyuk Lee",
  title =        "A simplified homology-model builder toward highly
                 protein-like structures: an inspection of restraining
                 potentials",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "24",
  pages =        "1927--1935",
  day =          "15",
  month =        sep,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23024",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:09 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "30 May 2012",
}

@Article{Bachler:2012:QCC,
  author =       "Vinzenz Bachler",
  title =        "A quantum chemical calculation on {Fe(CO)$_5$}
                 revealing the operation of the
                 {Dewar--Chatt--Duncanson} model",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "24",
  pages =        "1936--1947",
  day =          "15",
  month =        sep,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23029",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:09 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "6 Jun 2012",
}

@Article{Melia:2012:CSH,
  author =       "Conch{\'\i}n Meli{\'a} and Silvia Ferrer and Vicent
                 Moliner and I{\~n}aki Tu{\~n}{\'o}n and Juan
                 Bertr{\'a}n",
  title =        "Computational study on hydrolysis of cefotaxime in gas
                 phase and in aqueous solution",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "24",
  pages =        "1948--1959",
  day =          "15",
  month =        sep,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23030",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:09 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Jun 2012",
}

@Article{Li:2012:SNU,
  author =       "Chuan Li and Lin Li and Jie Zhang and Emil Alexov",
  title =        "Software News and Updates: Highly efficient and exact
                 method for parallelization of grid-based algorithms and
                 its implementation in {DelPhi}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "24",
  pages =        "1960--1966",
  day =          "15",
  month =        sep,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23033",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:09 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "4 Jun 2012",
}

@Article{Jorgensen:2012:LEC,
  author =       "Kameron R. Jorgensen and Angela K. Wilson",
  title =        "Letters to the Editor: Comment on the paper
                 {``Extensive Theoretical Studies of a New Energetic
                 Material: Tetrazino-Tetrazine-Tetraoxide (TTTO)'' by
                 Xinli Song, Jicun Li, Hua Hou, and Baoshan Wang}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "24",
  pages =        "1967--1968",
  day =          "15",
  month =        sep,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23015",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:09 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  note =         "See \cite{Song:2009:ETS}.",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "28 May 2012",
}

@Article{Anonymous:2012:CIIb,
  author =       "Anonymous",
  title =        "Cover Image: Inside Cover, Volume 33, Issue 24",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "24",
  pages =        "iii--iv",
  day =          "15",
  month =        sep,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.22080",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:09 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "2 Aug 2012",
}

@Article{Anonymous:2012:CIVb,
  author =       "Anonymous",
  title =        "Cover Image, Volume 33, Issue 24",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "24",
  pages =        "i--ii",
  day =          "15",
  month =        sep,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.22079",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:09 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "2 Aug 2012",
}

@Article{Zhang:2012:FFD,
  author =       "Lu Zhang and Daniel-Adriano Silva and YiJing Yan and
                 Xuhui Huang",
  title =        "Force field development for cofactors in the
                 photosystem {II}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "25",
  pages =        "1969--1980",
  day =          "30",
  month =        sep,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23016",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "8 Jun 2012",
}

@Article{Gumerov:2012:HAF,
  author =       "Nail A. Gumerov and Konstantin Berlin and David
                 Fushman and Ramani Duraiswami",
  title =        "A hierarchical algorithm for fast {Debye} summation
                 with applications to small angle scattering",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "25",
  pages =        "1981--1996",
  day =          "30",
  month =        sep,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23025",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "18 Jun 2012",
}

@Article{Maingi:2012:DBT,
  author =       "Vishal Maingi and Vaibhav Jain and Prasad V. Bharatam
                 and Prabal K. Maiti",
  title =        "Dendrimer building toolkit: {Model} building and
                 characterization of various dendrimer architectures",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "25",
  pages =        "1997--2011",
  day =          "30",
  month =        sep,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23031",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "14 Jun 2012",
}

@Article{Eriksen:2012:IES,
  author =       "Janus J. Eriksen and Stephan P. A. Sauer and Kurt V.
                 Mikkelsen and Hans J. Aa. Jensen and Jacob Kongsted",
  title =        "On the importance of excited state dynamic response
                 electron correlation in polarizable embedding methods",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "25",
  pages =        "2012--2022",
  day =          "30",
  month =        sep,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23032",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "8 Jun 2012",
}

@Article{Reckien:2012:IED,
  author =       "Werner Reckien and Florian Janetzko and Michael F.
                 Peintinger and Thomas Bredow",
  title =        "Implementation of empirical dispersion corrections to
                 density functional theory for periodic systems",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "25",
  pages =        "2023--2031",
  day =          "30",
  month =        sep,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23037",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "8 Jun 2012",
}

@Article{Wilson:2012:PHE,
  author =       "Brent R. Wilson and Nathan J. DeYonker and Angela K.
                 Wilson",
  title =        "Prediction of hydrocarbon enthalpies of formation by
                 various thermochemical schemes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "25",
  pages =        "2032--2042",
  day =          "30",
  month =        sep,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23038",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "13 Jun 2012",
}

@Article{Hinsen:2012:SNU,
  author =       "Konrad Hinsen and Eric Pellegrini and S{\l}awomir
                 Stachura and Gerald R. Kneller",
  title =        "Software News and Updates: {n Moldyn 3}: Using task
                 farming for a parallel spectroscopy-oriented analysis
                 of molecular dynamics simulations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "25",
  pages =        "2043--2048",
  day =          "30",
  month =        sep,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23035",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "8 Jun 2012",
}

@Article{Anonymous:2012:CIIc,
  author =       "Anonymous",
  title =        "Cover Image: Inside Cover, Volume 33, Issue 25",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "25",
  pages =        "iii--iv",
  day =          "30",
  month =        sep,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23098",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "22 Aug 2012",
}

@Article{Anonymous:2012:CIVc,
  author =       "Anonymous",
  title =        "Cover Image, Volume 33, Issue 25",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "25",
  pages =        "i--ii",
  day =          "30",
  month =        sep,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23097",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "22 Aug 2012",
}

@Article{Roscioni:2012:DTC,
  author =       "Otello M. Roscioni and Edmond P. F. Lee and John M.
                 Dyke",
  title =        "Development and testing of a compact basis set for use
                 in effective core potential calculations on rhodium
                 complexes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "26",
  pages =        "2049--2057",
  day =          "5",
  month =        oct,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23034",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "18 Jun 2012",
}

@Article{Glushkov:2012:OCM,
  author =       "V. N. Glushkov and X. Assfeld",
  title =        "On orthogonality constrained multiple core-hole states
                 and optimized effective potential method",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "26",
  pages =        "2058--2066",
  day =          "5",
  month =        oct,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23041",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "13 Jun 2012",
}

@Article{Schwabe:2012:AFT,
  author =       "Tobias Schwabe",
  title =        "Accurate and fast treatment of large molecular
                 systems: {Assessment} of {CEPA} and {pCCSD} within the
                 local pair natural orbital approximation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "26",
  pages =        "2067--2072",
  day =          "5",
  month =        oct,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23042",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "13 Jun 2012",
}

@Article{Varadwaj:2012:EST,
  author =       "Pradeep R. Varadwaj and Arpita Varadwaj and Gilles H.
                 Peslherbe",
  title =        "An electronic structure theory investigation of the
                 physical chemistry of the intermolecular complexes of
                 cyclopropenylidene with hydrogen halides",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "26",
  pages =        "2073--2082",
  day =          "5",
  month =        oct,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23043",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "14 Jun 2012",
}

@Article{Rabilloud:2012:SSC,
  author =       "F. Rabilloud",
  title =        "Structure and stability of coinage metal fluoride and
                 chloride clusters {(M$_n$F$_n$ and M$_n$Cl$_n$, M = Cu,
                 Ag, or Au; $ n = 1 $--$6$ )}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "26",
  pages =        "2083--2091",
  day =          "5",
  month =        oct,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23044",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "14 Jun 2012",
}

@Article{Futera:2012:BPS,
  author =       "Zden{\u{e}}k Futera and James A. Platts and Jaroslav
                 V. Burda",
  title =        "Binding of piano-stool {Ru(II)} complexes to {DNA};
                 {QM\slash MM} study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "26",
  pages =        "2092--2101",
  day =          "5",
  month =        oct,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23045",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "18 Jun 2012",
}

@Article{Wessel:2012:EST,
  author =       "C. Wessel and C. Reimann and A. M{\"u}ller and D.
                 Weber and M. Lerch and T. Ressler and T. Bredow and R.
                 Dronskowski",
  title =        "Electronic structure and thermodynamics of
                 {V$_2$O$_3$} polymorphs",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "26",
  pages =        "2102--2107",
  day =          "5",
  month =        oct,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23046",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "14 Jun 2012",
}

@Article{Meier:2012:IGB,
  author =       "Katharina Meier and Nathan Schmid and Wilfred F. van
                 Gunsteren",
  title =        "Interfacing the {GROMOS} (bio)molecular simulation
                 software to quantum-chemical program packages",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "26",
  pages =        "2108--2117",
  day =          "5",
  month =        oct,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23047",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "27 Jun 2012",
}

@Article{daSilva:2012:DFT,
  author =       "Lu{\'\i}s Pinto da Silva and Joaquim C. G. Esteves da
                 Silva",
  title =        "Density functional theory study of 1,2-dioxetanone
                 decomposition in condensed phase",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "26",
  pages =        "2118--2123",
  day =          "5",
  month =        oct,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.22997",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  note =         "See comment \cite{Roca-Sanjuan:2012:LEC} and reply
                 \cite{daSilva:2012:LER}.",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "20 Apr 2012",
}

@Article{Roca-Sanjuan:2012:LEC,
  author =       "Daniel Roca-Sanju{\'a}n and Marcus Lundberg and David
                 A. Mazziotti and Roland Lindh",
  title =        "Letters to the Editor: Comment on {``Density
                 functional theory study of 1,2-dioxetanone
                 decomposition in condensed phase''}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "26",
  pages =        "2124--2126",
  day =          "5",
  month =        oct,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23040",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  note =         "See \cite{daSilva:2012:DFT,daSilva:2012:LER}.",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "13 Jun 2012",
}

@Article{daSilva:2012:LER,
  author =       "Lu{\'\i}s Pinto da Silva and Joaquim C. G. Esteves da
                 Silva",
  title =        "Letters to the Editor: Response to {``Comment on
                 density functional theory study of 1,2-dioxetanone
                 decomposition in condensed phase''}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "26",
  pages =        "2127--2130",
  day =          "5",
  month =        oct,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23039",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  note =         "See \cite{daSilva:2012:DFT,Roca-Sanjuan:2012:LEC}.",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Jun 2012",
}

@Article{Anonymous:2012:CIId,
  author =       "Anonymous",
  title =        "Cover Image: Inside Cover, Volume 33, Issue 26",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "26",
  pages =        "iii--iv",
  day =          "5",
  month =        oct,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23126",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "10 Sep 2012",
}

@Article{Anonymous:2012:CIVd,
  author =       "Anonymous",
  title =        "Cover Image, Volume 33, Issue 26",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "26",
  pages =        "i--ii",
  day =          "5",
  month =        oct,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23125",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "10 Sep 2012",
}

@Article{Marais:2012:ECM,
  author =       "Patrick Marais and Julian Kenwood and Keegan
                 Carruthers Smith and Michelle M. Kuttel and James
                 Gain",
  title =        "Efficient compression of molecular dynamics trajectory
                 files",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "27",
  pages =        "2131--2141",
  day =          "15",
  month =        oct,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23050",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "25 Jun 2012",
}

@Article{Guo:2012:XEO,
  author =       "Wenping Guo and Anan Wu and Igor Ying Zhang and Xin
                 Xu",
  title =        "{XO}: an extended {ONIOM} method for accurate and
                 efficient modeling of large systems",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "27",
  pages =        "2142--2160",
  day =          "15",
  month =        oct,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23051",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "5 Jul 2012",
}

@Article{Hunter:2012:DBS,
  author =       "Ruairidh S. Hunter and Tanja van Mourik",
  title =        "{DNA} base stacking: the stacked uracil\slash uracil
                 and thymine\slash thymine minima",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "27",
  pages =        "2161--2172",
  day =          "15",
  month =        oct,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23052",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "25 Jun 2012",
}

@Article{Gavrish:2012:AER,
  author =       "Sergey P. Gavrish",
  title =        "Approximate expressions and the relationship between
                 pyramidalization (out-of-plane deformation)
                 characteristics of trigonal centers",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "27",
  pages =        "2173--2179",
  day =          "15",
  month =        oct,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23053",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "27 Jun 2012",
}

@Article{Delgado-Jaime:2012:SNU,
  author =       "Mario Ulises Delgado-Jaime and Serena DeBeer",
  title =        "Software News and Updates: Expedited analysis of {DFT}
                 outputs: {Introducing} moanalyzer",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "27",
  pages =        "2180--2185",
  day =          "15",
  month =        oct,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23028",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "20 Jun 2012",
}

@Article{Weymuth:2012:SNU,
  author =       "Thomas Weymuth and Moritz P. Haag and Karin Kiewisch
                 and Sandra Luber and Stephan Schenk and Christoph R.
                 Jacob and Carmen Herrmann and Johannes Neugebauer and
                 Markus Reiher",
  title =        "Software News and Updates: {{\sc MoViPac}}:
                 {Vibrational} spectroscopy with a robust meta-program
                 for massively parallel standard and inverse
                 calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "27",
  pages =        "2186--2198",
  day =          "15",
  month =        oct,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23036",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "20 Jun 2012",
}

@Article{Konc:2012:SNU,
  author =       "Janez Konc and Matja{\v{z}} Depolli and Roman Trobec
                 and Kati Rozman and Du{\v{s}}anka Jane{\v{z}}i{\v{c}}",
  title =        "Software News and Updates: {Parallel-ProBiS}: Fast
                 parallel algorithm for local structural comparison of
                 protein structures and binding sites",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "27",
  pages =        "2199--2203",
  day =          "15",
  month =        oct,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23048",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "20 Jun 2012",
}

@Article{Garberoglio:2012:SNU,
  author =       "Giovanni Garberoglio",
  title =        "Software News and Updates: {OBGMX}: a {Web}-based
                 generator of {GROMACS} topologies for molecular and
                 periodic systems using the universal force field",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "27",
  pages =        "2204--2208",
  day =          "15",
  month =        oct,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23049",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "20 Jun 2012",
}

@Article{Malolepsza:2012:ESA,
  author =       "Edyta Ma{\l}olepsza and Birgit Strodel and Mey Khalili
                 and Semen Trygubenko and Szilard Fejer and Joanne M.
                 Carr and David J. Wales",
  title =        "Erratum: {``Symmetrization of the AMBER and CHARMM
                 force fields'' [J. Comp. Chem. {\bf 31}, 1402]}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "27",
  pages =        "2209--2209",
  day =          "15",
  month =        oct,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23064",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  note =         "See \cite{Malolepsza:2010:SAC}.",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "27 Jul 2012",
}

@Article{Chiba:2012:EEP,
  author =       "Shuntaro Chiba and Yuichi Harano and Roland Roth and
                 Masahiro Kinoshita and Minoru Sakurai",
  title =        "Errata: {``Evaluation of protein-ligand binding free
                 energy focused on its entropic components'' [J. Comp.
                 Chem. {\bf 33}, 550--560]}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "27",
  pages =        "2210--2210",
  day =          "15",
  month =        oct,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23084",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  note =         "See \cite{Chiba:2012:EPL}.",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "2 Aug 2012",
}

@Article{Anonymous:2012:CIIe,
  author =       "Anonymous",
  title =        "Cover Image: Inside Cover, Volume 33, Issue 27",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "27",
  pages =        "iii--iv",
  day =          "15",
  month =        oct,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23133",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "20 Sep 2012",
}

@Article{Anonymous:2012:CIVe,
  author =       "Anonymous",
  title =        "Cover Image, Volume 33, Issue 27",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "27",
  pages =        "i--ii",
  day =          "15",
  month =        oct,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23132",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:10 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "20 Sep 2012",
}

@Article{Ouk:2012:TST,
  author =       "Chanda-Malis Ouk and Natalia Zvereva-Lo{\"e}te and
                 Yohann Scribano and B{\'e}atrice Bussery-Honvault",
  title =        "Transition state theory thermal rate constants and
                 {RRKM}-based branching ratios for the {N($^2$D) +
                 CH$_4$} reaction based on multi-state and
                 multi-reference ab initio calculations of interest for
                 the {Titan}'s chemistry",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "28",
  pages =        "2211--2224",
  day =          "30",
  month =        oct,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23054",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  keywords =     "Titan (moon of Saturn)",
  onlinedate =   "10 Jul 2012",
}

@Article{Wolf:2012:ENN,
  author =       "Maarten G. Wolf and Gerrit Groenhof",
  title =        "Evaluating nonpolarizable nucleic acid force fields: a
                 systematic comparison of the nucleobases hydration free
                 energies and chloroform-to-water partition
                 coefficients",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "28",
  pages =        "2225--2232",
  day =          "30",
  month =        oct,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23055",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "10 Jul 2012",
}

@Article{Gotze:2012:BHN,
  author =       "Jan P. G{\"o}tze and Claudio Greco and Roland
                 Mitri{\'c} and Vlasta Bona{\v{c}}i{\'c}-Kouteck{\'y}
                 and Peter Saalfrank",
  title =        "{BLUF} hydrogen network dynamics and {UV\slash Vis}
                 spectra: a combined molecular dynamics and quantum
                 chemical study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "28",
  pages =        "2233--2242",
  day =          "30",
  month =        oct,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23056",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "5 Jul 2012",
}

@Article{Wang:2012:EPD,
  author =       "Jian Wang and Yu Wang and Jesus M. Ugalde",
  title =        "Electron-pair density decomposition for core--valence
                 separable systems",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "28",
  pages =        "2243--2249",
  day =          "30",
  month =        oct,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23059",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "9 Jul 2012",
}

@Article{Ghysels:2012:CNM,
  author =       "An Ghysels and Benjamin T. Miller and Frank C.
                 {Pickard IV} and Bernard R. Brooks",
  title =        "Comparing normal modes across different models and
                 scales: {Hessian} reduction versus coarse-graining",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "28",
  pages =        "2250--2275",
  day =          "30",
  month =        oct,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23076",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "3 Sep 2012",
}

@Article{Orlando:2012:SNU,
  author =       "Roberto Orlando and Massimo Delle Piane and Ian J.
                 Bush and Piero Ugliengo and Matteo Ferrabone and
                 Roberto Dovesi",
  title =        "Software News and Updates: a new massively parallel
                 version of {CRYSTAL} for large systems on high
                 performance computing architectures",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "28",
  pages =        "2276--2284",
  day =          "30",
  month =        oct,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23072",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 Jul 2012",
}

@Article{Anonymous:2012:CIIf,
  author =       "Anonymous",
  title =        "Cover Image: Inside Cover, Volume 33, Issue 28",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "28",
  pages =        "iii--iv",
  day =          "30",
  month =        oct,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23141",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 Sep 2012",
}

@Article{Anonymous:2012:CIVf,
  author =       "Anonymous",
  title =        "Cover Image, Volume 33, Issue 28",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "28",
  pages =        "i--ii",
  day =          "30",
  month =        oct,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23140",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 Sep 2012",
}

@Article{Gereben:2012:RCC,
  author =       "Orsolya Gereben and L{\'a}szl{\'o} Pusztai",
  title =        "{RMC\_POT}: a computer code for reverse {Monte Carlo}
                 modeling the structure of disordered systems containing
                 molecules of arbitrary complexity",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "29",
  pages =        "2285--2291",
  day =          "5",
  month =        nov,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23058",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "10 Jul 2012",
}

@Article{Paschoal:2012:RBS,
  author =       "Diego Paschoal and Bruna L. Marcial and Juliana Fedoce
                 Lopes and Wagner B. De Almeida and H{\'e}lio F. Dos
                 Santos",
  title =        "The role of the basis set and the level of quantum
                 mechanical theory in the prediction of the structure
                 and reactivity of cisplatin",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "29",
  pages =        "2292--2302",
  day =          "5",
  month =        nov,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23061",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "10 Jul 2012",
}

@Article{Vener:2012:IHB,
  author =       "M. V. Vener and A. N. Egorova and A. V. Churakov and
                 V. G. Tsirelson",
  title =        "Intermolecular hydrogen bond energies in crystals
                 evaluated using electron density properties: {DFT}
                 computations with periodic boundary conditions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "29",
  pages =        "2303--2309",
  day =          "5",
  month =        nov,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23062",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "12 Jul 2012",
}

@Article{Kessler:2012:BEF,
  author =       "Ji{\v{r}}{\'\i} Kessler and Milan Jakubek and Bohumil
                 Dolensk{\'y} and Petr Bou{\v{r}}",
  title =        "Binding energies of five molecular pincers calculated
                 by explicit and implicit solvent models",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "29",
  pages =        "2310--2317",
  day =          "5",
  month =        nov,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23063",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "10 Jul 2012",
}

@Article{Tsipis:2012:PES,
  author =       "Athanassios C. Tsipis and Dimitrios N. Gkarmpounis",
  title =        "Probing the electronic structure, chemical bonding,
                 and excitation spectra of {[CuE]$^{+ / 0 / -}$ (E = 14
                 group element)} diatomics employing {DFT} and ab initio
                 methods",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "29",
  pages =        "2318--2331",
  day =          "5",
  month =        nov,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23065",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 Jul 2012",
}

@Article{Coccia:2012:QMC,
  author =       "Emanuele Coccia and Leonardo Guidoni",
  title =        "Quantum {Monte Carlo} study of the retinal minimal
                 model {C$_5$H$_6$NH$_2^+$}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "29",
  pages =        "2332--2339",
  day =          "5",
  month =        nov,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23071",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "17 Jul 2012",
}

@Article{Mishra:2012:CPM,
  author =       "Sushil Kumar Mishra and Johan Sund and Johan
                 {\AA}qvist and Jaroslav Ko{\v{c}}a",
  title =        "Computational prediction of monosaccharide binding
                 free energies to lectins with linear interaction energy
                 models",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "29",
  pages =        "2340--2350",
  day =          "5",
  month =        nov,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23081",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "27 Jul 2012",
}

@Article{Hofinger:2012:GAC,
  author =       "Siegfried H{\"o}finger and Angela Acocella and Sergiu
                 C. Pop and Tetsu Narumi and Kenji Yasuoka and Titus Beu
                 and Francesco Zerbetto",
  title =        "{GPU}-accelerated computation of electron transfer",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "29",
  pages =        "2351--2356",
  day =          "5",
  month =        nov,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23082",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "30 Jul 2012",
}

@Article{Farrell:2012:SNU,
  author =       "Damien Farrell and Jens Erik Nielsen",
  title =        "Software News and Updates: {DataPipeline}: {Automated}
                 importing and fitting of large amounts of biophysical
                 data",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "29",
  pages =        "2357--2362",
  day =          "5",
  month =        nov,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23066",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "17 Jul 2012",
}

@Article{Anonymous:2012:CIIg,
  author =       "Anonymous",
  title =        "Cover Image: Inside Cover, Volume 33, Issue 29",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "29",
  pages =        "iii--iv",
  day =          "5",
  month =        nov,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23148",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "26 Sep 2012",
}

@Article{Anonymous:2012:CIVg,
  author =       "Anonymous",
  title =        "Cover Image, Volume 33, Issue 29",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "29",
  pages =        "i--ii",
  day =          "5",
  month =        nov,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23147",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "26 Sep 2012",
}

@Article{Weinhold:2012:NBO,
  author =       "Frank Weinhold",
  title =        "Natural bond orbital analysis: a critical overview of
                 relationships to alternative bonding perspectives",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "30",
  pages =        "2363--2379",
  day =          "15",
  month =        nov,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23060",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "27 Jul 2012",
}

@Article{Laury:2012:VFS,
  author =       "Marie L. Laury and Matthew J. Carlson and Angela K.
                 Wilson",
  title =        "Vibrational frequency scale factors for density
                 functional theory and the polarization consistent basis
                 sets",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "30",
  pages =        "2380--2387",
  day =          "15",
  month =        nov,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23073",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 Jul 2012",
}

@Article{Sharma:2012:CPV,
  author =       "Ity Sharma and George A. Kaminski",
  title =        "Calculating {pK$_a$} values for substituted phenols
                 and hydration energies for other compounds with the
                 first-order fuzzy-border continuum solvation model",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "30",
  pages =        "2388--2399",
  day =          "15",
  month =        nov,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23074",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 Jul 2012",
}

@Article{Gonzalez-Navarrete:2012:EFD,
  author =       "Patricio Gonz{\'a}lez-Navarrete and Luis R. Domingo
                 and Juan Andr{\'e}s and Slawomir Berski and Bernard
                 Silvi",
  title =        "Electronic fluxes during {Diels--Alder} reactions
                 involving 1,2-benzoquinones: mechanistic insights from
                 the analysis of electron localization function and
                 catastrophe theory",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "30",
  pages =        "2400--2411",
  day =          "15",
  month =        nov,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23085",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "2 Aug 2012",
}

@Article{Solovyov:2012:MEU,
  author =       "Ilia A. Solov'yov and Alexander V. Yakubovich and
                 Pavel V. Nikolaev and Ilya Volkovets and Andrey V.
                 Solov'yov",
  title =        "{MesoBioNano explorer} --- a universal program for
                 multiscale computer simulations of complex molecular
                 structure and dynamics",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "30",
  pages =        "2412--2439",
  day =          "15",
  month =        nov,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23086",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "11 Sep 2012",
}

@Article{Weinhold:2012:SNU,
  author =       "Frank Weinhold",
  title =        "Software News and Updates: Natural bond critical point
                 analysis: Quantitative relationships between natural
                 bond orbital-based and {QTAIM}-based topological
                 descriptors of chemical bonding",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "30",
  pages =        "2440--2449",
  day =          "15",
  month =        nov,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23057",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "27 Jul 2012",
}

@Article{Anonymous:2012:CIIh,
  author =       "Anonymous",
  title =        "Cover Image: Inside Cover, Volume 33, Issue 30",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "30",
  pages =        "iii--iv",
  day =          "15",
  month =        nov,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23160",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "14 Oct 2012",
}

@Article{Anonymous:2012:CIVh,
  author =       "Anonymous",
  title =        "Cover Image, Volume 33, Issue 30",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "30",
  pages =        "i--ii",
  day =          "15",
  month =        nov,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23159",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:11 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "14 Oct 2012",
}

@Article{Yu:2012:ECG,
  author =       "Wenbo Yu and Xibing He and Kenno Vanommeslaeghe and
                 Alexander D. {MacKerell Jr.}",
  title =        "Extension of the {CHARMM} general force field to
                 sulfonyl-containing compounds and its utility in
                 biomolecular simulations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "31",
  pages =        "2451--2468",
  day =          "5",
  month =        dec,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23067",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:12 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 Jul 2012",
}

@Article{Zhang:2012:REFb,
  author =       "Shuming Zhang",
  title =        "A reliable and efficient first principles-based method
                 for predicting {pK$_a$} values. 4. organic bases",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "31",
  pages =        "2469--2482",
  day =          "5",
  month =        dec,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23068",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:12 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "27 Jul 2012",
}

@Article{Tyka:2012:ESP,
  author =       "Michael D. Tyka and Kenneth Jung and David Baker",
  title =        "Efficient sampling of protein conformational space
                 using fast loop building and batch minimization on
                 highly parallel computers",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "31",
  pages =        "2483--2491",
  day =          "5",
  month =        dec,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23069",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:12 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "27 Jul 2012",
}

@Article{Asaduzzaman:2012:RBD,
  author =       "Abu Md. Asaduzzaman and Guy A. G. Chappellaz and Georg
                 Schreckenbach",
  title =        "Relationship between dye--iodine binding and cell
                 voltage in dye-sensitized solar cells: a
                 quantum-mechanical look",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "31",
  pages =        "2492--2497",
  day =          "5",
  month =        dec,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23070",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:12 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "27 Jul 2012",
}

@Article{Li:2012:VRE,
  author =       "Bu-Tong Li and Zi-Zhang Wei and Hai-Shun Wu",
  title =        "The valence and {Rydberg} excited states of {CH$_2$}:
                 a theoretical exploration",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "31",
  pages =        "2498--2503",
  day =          "5",
  month =        dec,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23075",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:12 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "28 Jul 2012",
}

@Article{Flick:2012:MLB,
  author =       "Johannes Flick and Frank Tristram and Wolfgang
                 Wenzel",
  title =        "Modeling loop backbone flexibility in receptor-ligand
                 docking simulations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "31",
  pages =        "2504--2515",
  day =          "5",
  month =        dec,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23087",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:12 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "9 Aug 2012",
}

@Article{Han:2012:CMB,
  author =       "Yunqing Han and Tianxiang Li and Kozo Saito",
  title =        "Comprehensive method based on model free method and
                 {IKP} method for evaluating kinetic parameters of solid
                 state reactions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "31",
  pages =        "2516--2525",
  day =          "5",
  month =        dec,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23091",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:12 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "27 Aug 2012",
}

@Article{Vega:2012:SNU,
  author =       "David Vega and Yosslen Aray and Jes{\'u}s
                 Rodr{\'\i}guez",
  title =        "Software News and Updates: {C} library for topological
                 study of the electronic charge density",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "31",
  pages =        "2526--2531",
  day =          "5",
  month =        dec,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23083",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:12 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "2 Aug 2012",
}

@Article{Anonymous:2012:CIIi,
  author =       "Anonymous",
  title =        "Cover Image: Inside Cover, Volume 33, Issue 31",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "31",
  pages =        "iii--iv",
  day =          "5",
  month =        dec,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23172",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:12 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "18 Oct 2012",
}

@Article{Anonymous:2012:CIVi,
  author =       "Anonymous",
  title =        "Cover Image, Volume 33, Issue 31",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "31",
  pages =        "i--ii",
  day =          "5",
  month =        dec,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23171",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:12 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "18 Oct 2012",
}

@Article{Ferro-Costas:2012:QBE,
  author =       "David Ferro-Costas and Nicol{\'a}s Otero and Ana M.
                 Gra{\~n}a and Ricardo A. Mosquera",
  title =        "A {QTAIM}-based energy partitioning for understanding
                 the physical origin of conformational preferences:
                 {Application} to the {Z} effect in
                 {O\doublebond{}C\bond{}X\bond{}R} and related units",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "32",
  pages =        "2533--2543",
  day =          "15",
  month =        dec,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23090",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:12 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 Aug 2012",
}

@Article{Kalugina:2012:SHV,
  author =       "Yulia N. Kalugina and Mikhail A. Buldakov and Victor
                 N. Cherepanov",
  title =        "Static hyperpolarizability of the {van der Waals}
                 complex {CH$_4$N$_2$}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "32",
  pages =        "2544--2553",
  day =          "15",
  month =        dec,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23093",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:12 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "20 Aug 2012",
}

@Article{Heinzerling:2012:FFF,
  author =       "Lennart Heinzerling and Robert Klein and Matthias
                 Rarey",
  title =        "Fast force field-based optimization of protein--ligand
                 complexes with graphics processor",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "32",
  pages =        "2554--2565",
  day =          "15",
  month =        dec,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23094",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:12 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "22 Aug 2012",
}

@Article{Oehme:2012:EAC,
  author =       "Daniel P. Oehme and Robert T. C. Brownlee and David J.
                 D. Wilson",
  title =        "Effect of atomic charge, solvation, entropy, and
                 ligand protonation state on {MM-PB(GB)SA} binding
                 energies of {HIV} protease",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "32",
  pages =        "2566--2580",
  day =          "15",
  month =        dec,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23095",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:12 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 Aug 2012",
}

@Article{Hacene:2012:AVE,
  author =       "Mohamed Hacene and Ani Anciaux-Sedrakian and Xavier
                 Rozanska and Diego Klahr and Thomas Guignon and Paul
                 Fleurat-Lessard",
  title =        "Accelerating {VASP} electronic structure calculations
                 using graphic processing units",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "32",
  pages =        "2581--2589",
  day =          "15",
  month =        dec,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23096",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:12 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "20 Aug 2012",
}

@Article{Riojas:2012:PAD,
  author =       "Amanda G. Riojas and Joshua R. John and T. Gavin
                 Williams and Angela K. Wilson",
  title =        "Proton affinities of deoxyribonucleosides via the
                 {ONIOM-ccCA} methodology",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "32",
  pages =        "2590--2601",
  day =          "15",
  month =        dec,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23102",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:12 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Sep 2012",
}

@Article{Strunk:2012:SNU,
  author =       "T. Strunk and M. Wolf and M. Brieg and K. Klenin and
                 A. Biewer and F. Tristram and M. Ernst and P. J. Kleine
                 and N. Heilmann and I. Kondov and W. Wenzel",
  title =        "Software News and Updates: {SIMONA 1.0}: an efficient
                 and versatile framework for stochastic simulations of
                 molecular and nanoscale systems",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "32",
  pages =        "2602--2613",
  day =          "15",
  month =        dec,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23089",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:12 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "10 Aug 2012",
}

@Article{Guo:2012:RPP,
  author =       "Jianxiu Guo and Nini Rao and Guangxiong Liu and Yong
                 Yang and Gang Wang",
  title =        "Retracted: {Predicting} protein folding rates using
                 the concept of {Chou}'s pseudo amino acid composition",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "32",
  pages =        "2614--2614",
  day =          "15",
  month =        dec,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23134",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:12 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  note =         "See \cite{Guo:2011:PPF}. From the publisher: ``The
                 retraction has been agreed due to significant overlap
                 with respect to another article, `Predicting Protein
                 Folding Rate from Amino Acid Sequence,' published in
                 Progress in Biochemistry and Biophysics (2010, {\bf
                 37}, 1331) and authored by a subset of the present
                 authors.''",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "4 Oct 2012",
}

@Article{Anonymous:2012:CIIj,
  author =       "Anonymous",
  title =        "Cover Image: Inside Cover, Volume 33, Issue 32",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "32",
  pages =        "iii--iv",
  day =          "15",
  month =        dec,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23186",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:12 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "16 Nov 2012",
}

@Article{Anonymous:2012:CIVj,
  author =       "Anonymous",
  title =        "Cover Image, Volume 33, Issue 32",
  journal =      j-J-COMPUT-CHEM,
  volume =       "33",
  number =       "32",
  pages =        "i--ii",
  day =          "15",
  month =        dec,
  year =         "2012",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23185",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:12 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "16 Nov 2012",
}

@Article{Anonymous:2013:CIVa,
  author =       "Anonymous",
  title =        "Cover Image, Volume 34, Issue 1",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "1",
  pages =        "i--ii",
  day =          "5",
  month =        jan,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23195",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:12 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 Nov 2012",
}

@Article{Anonymous:2013:CIIa,
  author =       "Anonymous",
  title =        "Cover Image: Inside Cover, Volume 34, Issue 1",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "1",
  pages =        "iii--iv",
  day =          "5",
  month =        jan,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23196",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:12 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 Nov 2012",
}

@Article{Brooks:2013:ENP,
  author =       "Charles L. {Brooks III} and Masahiro Ehara and Gernot
                 Frenking and Peter R. Schreiner",
  title =        "Editorials: New paint and a new engine",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "1",
  pages =        "1--1",
  day =          "5",
  month =        jan,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23187",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:12 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 Nov 2012",
}

@Article{Pinsky:2013:CSA,
  author =       "Mark Pinsky and Amir Zait and Maayan Bonjack and David
                 Avnir",
  title =        "Continuous symmetry analyses: {C$_{nv}$} and {D$_n$}
                 measures of molecules, complexes, and proteins",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "1",
  pages =        "2--9",
  day =          "5",
  month =        jan,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23092",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:12 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "29 Aug 2012",
}

@Article{Pape:2013:DDM,
  author =       "Susanne Pape and Franziska Hoffgaard and Mirjam
                 D{\"u}r and Kay Hamacher",
  title =        "Distance dependency and minimum amino acid alphabets
                 for decoy scoring potentials",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "1",
  pages =        "10--20",
  day =          "5",
  month =        jan,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23099",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:12 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Sep 2012",
}

@Article{Matsui:2013:CSC,
  author =       "Toru Matsui and Yasutaka Kitagawa and Mitsutaka
                 Okumura and Yasuteru Shigeta and Shigeyoshi Sakaki",
  title =        "Consistent scheme for computing standard hydrogen
                 electrode and redox potentials",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "1",
  pages =        "21--26",
  day =          "5",
  month =        jan,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23100",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:12 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 Aug 2012",
}

@Article{Samsonyuk:2013:CSP,
  author =       "Andriy Samsonyuk and Christoph Scheurer",
  title =        "Configuration space partitioning and matrix buildup
                 scaling for the vibrational configuration interaction
                 method",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "1",
  pages =        "27--37",
  day =          "5",
  month =        jan,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23101",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:12 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "31 Aug 2012",
}

@Article{Song:2013:EAC,
  author =       "Jinshuai Song and Zhenhua Chen and Sason Shaik and Wei
                 Wu",
  title =        "An efficient algorithm for complete active space
                 valence bond self-consistent field calculation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "1",
  pages =        "38--48",
  day =          "5",
  month =        jan,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23103",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:12 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2012",
}

@Article{Drujon:2013:PHC,
  author =       "J. Drujon and Y. Carissan",
  title =        "Pseudopotentials for hybridized carbon atoms",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "1",
  pages =        "49--59",
  day =          "5",
  month =        jan,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23104",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:12 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "5 Sep 2012",
}

@Article{Yang:2013:RWA,
  author =       "Jin Yang and Paul J. Dauenhauer and Ashwin
                 Ramasubramaniam",
  title =        "The role of water in the adsorption of oxygenated
                 aromatics on {Pt} and {Pd}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "1",
  pages =        "60--66",
  day =          "5",
  month =        jan,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23107",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:12 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Sep 2012",
}

@Article{Liu:2013:FNM,
  author =       "Yu Liu and Lei Zhao and Wentao Li and Dongyu Zhao and
                 Miao Song and Yongliang Yang",
  title =        "{FIPSDock}: a new molecular docking technique driven
                 by fully informed swarm optimization algorithm",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "1",
  pages =        "67--75",
  day =          "5",
  month =        jan,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23108",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 1 12:11:12 MST 2012",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2012",
}

@Article{Anonymous:2013:CIVb,
  author =       "Anonymous",
  title =        "Cover Image, Volume 34, Issue 2",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "2",
  pages =        "i--ii",
  day =          "15",
  month =        jan,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23202",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Mar 6 06:09:12 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "4 Dec 2012",
}

@Article{Anonymous:2013:CIIb,
  author =       "Anonymous",
  title =        "Cover Image: Inside Cover, Volume 34, Issue 2",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "2",
  pages =        "iii--iv",
  day =          "15",
  month =        jan,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23203",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Mar 6 06:09:12 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "4 Dec 2012",
}

@Article{Randic:2013:VES,
  author =       "Milan Randi{\'c}",
  title =        "Very efficient search for nucleotide alignments",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "2",
  pages =        "77--82",
  day =          "15",
  month =        jan,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23105",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Mar 6 06:09:12 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "5 Sep 2012",
}

@Article{Uejima:2013:GOF,
  author =       "Yutaka Uejima and Ryo Maezono",
  title =        "{GPGPU} for orbital function evaluation with a new
                 updating scheme",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "2",
  pages =        "83--94",
  day =          "15",
  month =        jan,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23106",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Mar 6 06:09:12 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Sep 2012",
}

@Article{Zhao:2013:FPC,
  author =       "Yutong Zhao and Fu Kit Sheong and Jian Sun and Pedro
                 Sander and Xuhui Huang",
  title =        "A fast parallel clustering algorithm for molecular
                 simulation trajectories",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "2",
  pages =        "95--104",
  day =          "15",
  month =        jan,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23110",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Mar 6 06:09:12 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "20 Sep 2012",
}

@Article{Mach:2013:AMC,
  author =       "Paul Mach and Patrice Koehl",
  title =        "An analytical method for computing atomic contact
                 areas in biomolecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "2",
  pages =        "105--120",
  day =          "15",
  month =        jan,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23111",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Mar 6 06:09:12 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "10 Sep 2012",
}

@Article{Liu:2013:ADI,
  author =       "Yuan Liu and Jijun Zhao and Fengyu Li and Zhongfang
                 Chen",
  title =        "Appropriate description of intermolecular interactions
                 in the methane hydrates: an assessment of {DFT}
                 methods",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "2",
  pages =        "121--131",
  day =          "15",
  month =        jan,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23112",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Mar 6 06:09:12 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "5 Sep 2012",
}

@Article{Spill:2013:CRE,
  author =       "Yannick G. Spill and Guillaume Bouvier and Michael
                 Nilges",
  title =        "A convective replica-exchange method for sampling new
                 energy basins",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "2",
  pages =        "132--140",
  day =          "15",
  month =        jan,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23113",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Mar 6 06:09:12 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  note =         "See erratum \cite{Spill:2013:ECR}.",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Sep 2012",
}

@Article{Bushnell:2013:APH,
  author =       "Eric A. C. Bushnell and James W. Gauld",
  title =        "An assessment of pure, hybrid, meta, and hybrid-meta
                 {GGA} density functional theory methods for open-shell
                 systems: the case of the nonheme iron enzyme
                 {8R--LOX}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "2",
  pages =        "141--148",
  day =          "15",
  month =        jan,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23114",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Mar 6 06:09:12 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "5 Sep 2012",
}

@Article{Yamada:2013:VDE,
  author =       "Kenta Yamada and Nobuaki Koga",
  title =        "Variationally determined electronic states for the
                 theoretical analysis of intramolecular interaction.
                 {II}. {Qualitative} nature of the {P\bond{}O} bond in
                 phosphine oxides",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "2",
  pages =        "149--161",
  day =          "15",
  month =        jan,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23118",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Mar 6 06:09:12 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "17 Sep 2012",
}

@Article{Anonymous:2013:CIVc,
  author =       "Anonymous",
  title =        "Cover Image, Volume 34, Issue 3",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "3",
  pages =        "i--ii",
  day =          "30",
  month =        jan,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23226",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Mar 6 06:09:14 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "21 Dec 2012",
}

@Article{Anonymous:2013:CIIc,
  author =       "Anonymous",
  title =        "Cover Image: Inside Cover, Volume 34, Issue 3",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "3",
  pages =        "iii--iv",
  day =          "30",
  month =        jan,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23227",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Mar 6 06:09:14 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "21 Dec 2012",
}

@Article{Zhong:2013:BST,
  author =       "Yang Zhong and Sandeep Patel",
  title =        "Binding structures of tri-{N}-acetyl-$ \beta
                 $-glucosamine in hen egg white lysozyme using molecular
                 dynamics with a polarizable force field",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "3",
  pages =        "163--174",
  day =          "30",
  month =        jan,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23109",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Mar 6 06:09:14 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "29 Oct 2012",
}

@Article{Evarestov:2013:BBN,
  author =       "Robert A. Evarestov and Andrei V. Bandura and Dmitrii
                 D. Kuruch",
  title =        "{BaTiO$_3$}-based nanolayers and nanotubes:
                 First-principles calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "3",
  pages =        "175--186",
  day =          "30",
  month =        jan,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23115",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Mar 6 06:09:14 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "20 Sep 2012",
}

@Article{Jambeck:2013:PAC,
  author =       "Joakim P. M. J{\"a}mbeck and Francesca Mocci and
                 Alexander P. Lyubartsev and Aatto Laaksonen",
  title =        "Partial atomic charges and their impact on the free
                 energy of solvation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "3",
  pages =        "187--197",
  day =          "30",
  month =        jan,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23117",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Mar 6 06:09:14 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "20 Sep 2012",
}

@Article{Watanabe:2013:RDP,
  author =       "Hiroshi Watanabe and Marcus Elstner and Thomas
                 Steinbrecher",
  title =        "Rotamer decomposition and protein dynamics:
                 Efficiently analyzing dihedral populations from
                 molecular dynamics",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "3",
  pages =        "198--205",
  day =          "30",
  month =        jan,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23119",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Mar 6 06:09:14 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "25 Sep 2012",
}

@Article{Polestshuk:2013:AIA,
  author =       "Pavel M. Polestshuk",
  title =        "Accurate integration over atomic regions bounded by
                 zero-flux surfaces",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "3",
  pages =        "206--219",
  day =          "30",
  month =        jan,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23121",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Mar 6 06:09:14 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "28 Sep 2012",
}

@Article{Pfleger:2013:GLI,
  author =       "Christopher Pfleger and Sebastian Radestock and Elena
                 Schmidt and Holger Gohlke",
  title =        "Global and local indices for characterizing
                 biomolecular flexibility and rigidity",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "3",
  pages =        "220--233",
  day =          "30",
  month =        jan,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23122",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Mar 6 06:09:14 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "25 Sep 2012",
}

@Article{Porta:2013:EEL,
  author =       "Josep M. Porta and L{\'e}onard Jaillet",
  title =        "Exploring the energy landscapes of flexible molecular
                 loops using higher-dimensional continuation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "3",
  pages =        "234--244",
  day =          "30",
  month =        jan,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23128",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Mar 6 06:09:14 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "26 Sep 2012",
}

@Article{Roberts:2013:LMH,
  author =       "Elijah Roberts and John E. Stone and Zaida
                 Luthey-Schulten",
  title =        "Lattice microbes: High-performance stochastic
                 simulation method for the reaction-diffusion master
                 equation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "3",
  pages =        "245--255",
  day =          "30",
  month =        jan,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23130",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Mar 6 06:09:14 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "25 Sep 2012",
}

@Article{Illingworth:2013:ESS,
  author =       "Christopher J. R. Illingworth and Sree V. Chintapalli
                 and Stefano A. Serapian and Andrew D. Miller and Vaclav
                 Veverka and Mark D. Carr and Christopher A. Reynolds",
  title =        "Erratum: {The statistical significance of selected
                 sense--antisense peptide interactions [J. Comp. Chem.
                 {\bf 33}, 1440--1447]}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "3",
  pages =        "256--256",
  day =          "30",
  month =        jan,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23116",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Mar 6 06:09:14 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  note =         "See \cite{Illingworth:2012:SSS}.",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "17 Sep 2012",
}

@Article{Antoniotti:2013:EGP,
  author =       "Paola Antoniotti and Elena Bottizzo and Stefano
                 Borocci and Maria Giordani and Felice Grandinetti",
  title =        "Erratum: {Gas-phase reactions of SiH$_n^+$ ($ n = 1, 2
                 $ ) with NF$_3$: a computational investigation on the
                 detailed mechanistic aspects [J. Comp. Chem. {\bf 33},
                 1918--1926]}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "3",
  pages =        "257--257",
  day =          "30",
  month =        jan,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23120",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Mar 6 06:09:14 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  note =         "See \cite{Antoniotti:2012:GPR}.",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "17 Sep 2012",
}

@Article{Anonymous:2013:CIVd,
  author =       "Anonymous",
  title =        "Cover Image, Volume 34, Issue 4",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "4",
  pages =        "i--ii",
  day =          "5",
  month =        feb,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23232",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Mar 6 06:09:16 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "15 Jan 2013",
}

@Article{Anonymous:2013:CIId,
  author =       "Anonymous",
  title =        "Cover Image: Inside Cover, Volume 34, Issue 4",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "4",
  pages =        "iii--iv",
  day =          "5",
  month =        feb,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23233",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Mar 6 06:09:16 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "15 Jan 2013",
}

@Article{Barigye:2013:RFH,
  author =       "Stephen J. Barigye and Yovani Marrero-Ponce and Yoan
                 Mart{\'\i}nez-L{\'o}pez and Francisco Torrens and Luis
                 Manuel Artiles-Mart{\'\i}nez and Ricardo W. Pino-Urias
                 and Oscar Mart{\'\i}nez-Santiago",
  title =        "Relations frequency hypermatrices in mutual,
                 conditional and joint entropy-based information
                 indices",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "4",
  pages =        "259--274",
  day =          "5",
  month =        feb,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23123",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Mar 6 06:09:16 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "26 Sep 2012",
}

@Article{Baranowska-Laczkowska:2013:NBS,
  author =       "Angelika Baranowska-{\L}{\k{a}}czkowska and Berta
                 Fern{\'a}ndez and Robert Zale{\'s}ny",
  title =        "New basis sets for the evaluation of
                 interaction-induced electric properties in
                 hydrogen-bonded complexes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "4",
  pages =        "275--283",
  day =          "5",
  month =        feb,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23124",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Mar 6 06:09:16 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "20 Sep 2012",
}

@Article{Yang:2013:CTS,
  author =       "Li Yang and Alauddin Ahmed and Stanley I. Sandler",
  title =        "Comparison of two simulation methods to compute
                 solvation free energies and partition coefficients",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "4",
  pages =        "284--293",
  day =          "5",
  month =        feb,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23127",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Mar 6 06:09:16 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "29 Oct 2012",
}

@Article{PiEkos:2013:TDD,
  author =       "{\L}ukasz Pi{\k{E}}ko{\'s} and Mariusz Pawe{\l}
                 Mitoraj",
  title =        "Theoretical description of dihydrogen\slash hydride
                 and trihydride molybdocene complexes: an insight from
                 static and molecular dynamics simulations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "4",
  pages =        "294--304",
  day =          "5",
  month =        feb,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23129",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Mar 6 06:09:16 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "26 Sep 2012",
}

@Article{Liu:2013:EFA,
  author =       "Hongguang Liu and Jin Yong Lee",
  title =        "Electric field assisted oxygen removal from the basal
                 plane of the graphitic material",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "4",
  pages =        "305--310",
  day =          "5",
  month =        feb,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23131",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Mar 6 06:09:16 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "26 Sep 2012",
}

@Article{Huang:2013:NSD,
  author =       "Sheng-You Huang and Xiaoqin Zou",
  title =        "A nonredundant structure dataset for benchmarking
                 protein-{RNA} computational docking",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "4",
  pages =        "311--318",
  day =          "5",
  month =        feb,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23149",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Mar 6 06:09:16 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "10 Oct 2012",
}

@Article{Popov:2013:SNU,
  author =       "Alexander V. Popov and Yury N. Vorobjev and Dmitry O.
                 Zharkov",
  title =        "Software News and Updates: {MDTRA}: a molecular
                 dynamics trajectory analyzer with a graphical user
                 interface",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "4",
  pages =        "319--325",
  day =          "5",
  month =        feb,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23135",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Mar 6 06:09:16 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "10 Oct 2012",
}

@Article{Ouyang:2013:SNU,
  author =       "Xuchang Ouyang and Shuo Zhou and Chinh Tran To Su and
                 Zemei Ge and Runtao Li and Chee Keong Kwoh",
  title =        "Software News and Updates: {CovalentDock}: Automated
                 covalent docking with parameterized covalent linkage
                 energy estimation and molecular geometry constraints",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "4",
  pages =        "326--336",
  day =          "5",
  month =        feb,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23136",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Mar 6 06:09:16 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "4 Oct 2012",
}

@Article{Anonymous:2013:CIVe,
  author =       "Anonymous",
  title =        "Cover Image, Volume 34, Issue 5",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "5",
  pages =        "i--ii",
  day =          "15",
  month =        feb,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23239",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Mar 6 06:09:18 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 Jan 2013",
}

@Article{Anonymous:2013:CIIe,
  author =       "Anonymous",
  title =        "Cover Image: Inside Cover, Volume 34, Issue 5",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "5",
  pages =        "iii--iv",
  day =          "15",
  month =        feb,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23240",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Mar 6 06:09:18 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 Jan 2013",
}

@Article{Malyszek:2013:AIP,
  author =       "Pawe{\l} Ma{\l}yszek and Jacek Koput",
  title =        "Accurate {Ab} initio potential energy surface and
                 vibration-rotation energy levels of hydrogen peroxide",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "5",
  pages =        "337--345",
  day =          "15",
  month =        feb,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23137",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Mar 6 06:09:18 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "10 Oct 2012",
}

@Article{Erba:2013:ADS,
  author =       "Alessandro Erba and Matteo Ferrabone and Roberto
                 Orlando and Roberto Dovesi",
  title =        "Accurate dynamical structure factors from ab initio
                 lattice dynamics: the case of crystalline silicon",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "5",
  pages =        "346--354",
  day =          "15",
  month =        feb,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23138",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Mar 6 06:09:18 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "18 Oct 2012",
}

@Article{Astray:2013:EFP,
  author =       "Gonzalo Astray and Juan F. G{\'a}lvez and Juan C.
                 Mejuto and Oscar A. Moldes and Iago Montoya",
  title =        "Esters flash point prediction using artificial neural
                 networks",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "5",
  pages =        "355--359",
  day =          "15",
  month =        feb,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23139",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Mar 6 06:09:18 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "28 Sep 2012",
}

@Article{Liu:2013:MRT,
  author =       "Hongmei Liu and Hongbo Wang and Jianwei Zhao and
                 Manabu Kiguchi",
  title =        "Molecular rectification in triangularly shaped
                 graphene nanoribbons",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "5",
  pages =        "360--365",
  day =          "15",
  month =        feb,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23142",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Mar 6 06:09:18 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "18 Oct 2012",
}

@Article{Kessler:2013:PVS,
  author =       "Ji{\v{r}}{\'\i} Kessler and Martin
                 Dra{\v{c}}{\'\i}nsk{\'y} and Petr Bou{\v{r}}",
  title =        "Parallel variable selection of molecular dynamics
                 clusters as a tool for calculation of spectroscopic
                 properties",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "5",
  pages =        "366--371",
  day =          "15",
  month =        feb,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23143",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Mar 6 06:09:18 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "10 Oct 2012",
}

@Article{Wang:2013:HWM,
  author =       "Binju Wang and Zexing Cao",
  title =        "How water molecules modulate the hydration of {CO$_2$}
                 in water solution: Insight from the cluster-continuum
                 model calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "5",
  pages =        "372--378",
  day =          "15",
  month =        feb,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23144",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Mar 6 06:09:18 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "14 Oct 2012",
}

@Article{Singh:2013:REL,
  author =       "Raman K. Singh and Takao Tsuneda",
  title =        "Reaction energetics on long-range corrected density
                 functional theory: {Diels--Alder} reactions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "5",
  pages =        "379--386",
  day =          "15",
  month =        feb,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23145",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Mar 6 06:09:18 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "5 Oct 2012",
}

@Article{Lin:2013:CRS,
  author =       "Zhixiong Lin and Wilfred F. van Gunsteren",
  title =        "On the choice of a reference state for one-step
                 perturbation calculations between polar and nonpolar
                 molecules in a polar environment",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "5",
  pages =        "387--393",
  day =          "15",
  month =        feb,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23146",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Mar 6 06:09:18 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "18 Oct 2012",
}

@Article{Kadam:2013:SPN,
  author =       "Shantanu Kadam and Kumar Vanka",
  title =        "Solving the problem of negative populations in
                 approximate accelerated stochastic simulations using
                 the representative reaction approach",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "5",
  pages =        "394--404",
  day =          "15",
  month =        feb,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23158",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Mar 6 06:09:18 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "18 Oct 2012",
}

@Article{Vanpoucke:2013:EHB,
  author =       "Danny E. P. Vanpoucke and Patrick Bultinck and Isabel
                 {Van Driessche}",
  title =        "Extending {Hirshfeld-I} to bulk and periodic
                 materials",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "5",
  pages =        "405--417",
  day =          "15",
  month =        feb,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23088",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Mar 6 06:09:18 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  note =         "See comment \cite{Manz:2013:LEC} and reply
                 \cite{Vanpoucke:2013:LER}.",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 Aug 2012",
}

@Article{Manz:2013:LEC,
  author =       "Thomas A. Manz",
  title =        "Letters to the {Editor}: Comment on {``Extending
                 Hirshfeld-I to bulk and periodic materials''}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "5",
  pages =        "418--421",
  day =          "15",
  month =        feb,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23191",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Mar 6 06:09:18 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  note =         "See \cite{Vanpoucke:2013:EHB,Vanpoucke:2013:LER}.",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "5 Dec 2012",
}

@Article{Vanpoucke:2013:LER,
  author =       "Danny E. P. Vanpoucke and Isabel {Van Driessche} and
                 Patrick Bultinck",
  title =        "Letters to the {Editor}: Reply to {`Comment on
                 ``Extending Hirshfeld-I to bulk and periodic
                 materials'''}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "5",
  pages =        "422--427",
  day =          "15",
  month =        feb,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23193",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Mar 6 06:09:18 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  note =         "See \cite{Vanpoucke:2013:EHB,Manz:2013:LEC}.",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "12 Dec 2012",
}

@Article{Anonymous:2013:CIVf,
  author =       "Anonymous",
  title =        "Cover Image, Volume 34, Issue 6",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "6",
  pages =        "i--ii",
  day =          "5",
  month =        mar,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23252",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Mar 6 06:09:20 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "6 Feb 2013",
}

@Article{Anonymous:2013:CIIf,
  author =       "Anonymous",
  title =        "Cover Image: Inside Cover, Volume 34, Issue 6",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "6",
  pages =        "iii--iv",
  day =          "5",
  month =        mar,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23253",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Mar 6 06:09:20 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "6 Feb 2013",
}

@Article{Lee:2013:NBO,
  author =       "Louis P. Lee and Daniel J. Cole and Mike C. Payne and
                 Chris-Kriton Skylaris",
  title =        "Natural bond orbital analysis in the {ONETEP} code:
                 Applications to large protein systems",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "6",
  pages =        "429--444",
  day =          "5",
  month =        mar,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23150",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Mar 6 06:09:20 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "15 Oct 2012",
}

@Article{Chitsaz:2013:GHR,
  author =       "Mohsen Chitsaz and Stephen L. Mayo",
  title =        "{GRID}: a high-resolution protein structure refinement
                 algorithm",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "6",
  pages =        "445--450",
  day =          "5",
  month =        mar,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23151",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Mar 6 06:09:20 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "14 Oct 2012",
}

@Article{Peintinger:2013:CGB,
  author =       "Michael F. Peintinger and Daniel Vilela Oliveira and
                 Thomas Bredow",
  title =        "Consistent {Gaussian} basis sets of triple-zeta
                 valence with polarization quality for solid-state
                 calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "6",
  pages =        "451--459",
  day =          "5",
  month =        mar,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23153",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Mar 6 06:09:20 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "31 Oct 2012",
}

@Article{Pipek:2013:EPR,
  author =       "J{\'a}nos Pipek and Szilvia Nagy",
  title =        "An economic prediction of refinement coefficients in
                 wavelet-based adaptive methods for electron structure
                 calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "6",
  pages =        "460--465",
  day =          "5",
  month =        mar,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23154",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Mar 6 06:09:20 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "31 Oct 2012",
}

@Article{Yang:2013:RNI,
  author =       "Jack Yang and Mark P. Waller",
  title =        "Revealing noncovalent interactions in quantum
                 crystallography: Taurine revisited",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "6",
  pages =        "466--470",
  day =          "5",
  month =        mar,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23155",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Mar 6 06:09:20 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "29 Oct 2012",
}

@Article{Neogi:2013:SSA,
  author =       "Soumya Ganguly Neogi and Pinaki Chaudhury",
  title =        "Structure and spectroscopic aspects of water-halide
                 ion clusters: a study based on a conjunction of
                 stochastic and quantum chemical methods",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "6",
  pages =        "471--491",
  day =          "5",
  month =        mar,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23156",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Mar 6 06:09:20 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "15 Oct 2012",
}

@Article{Bosson:2013:BAQ,
  author =       "Ma{\"e}l Bosson and Sergei Grudinin and Stephane
                 Redon",
  title =        "Block-adaptive quantum mechanics: an adaptive
                 divide-and-conquer approach to interactive quantum
                 chemistry",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "6",
  pages =        "492--504",
  day =          "5",
  month =        mar,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23157",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Mar 6 06:09:20 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "29 Oct 2012",
}

@Article{Marques:2013:DIG,
  author =       "Jorge M. C. Marques and Francisco B. Pereira",
  title =        "A detailed investigation on the global minimum
                 structures of mixed rare-gas clusters: Geometry,
                 energetics, and site occupancy",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "6",
  pages =        "505--517",
  day =          "5",
  month =        mar,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23161",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Mar 6 06:09:20 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "29 Oct 2012",
}

@Article{Jenkins:2013:SNU,
  author =       "David D. Jenkins and Jason B. Harris and Elizabeth E.
                 Howell and Robert J. Hinde and Jerome Baudry",
  title =        "Software News and Updates: {STAAR}: Statistical
                 analysis of aromatic rings",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "6",
  pages =        "518--522",
  day =          "5",
  month =        mar,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23164",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Mar 6 06:09:20 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "31 Oct 2012",
}

@Article{Anonymous:2013:CIVg,
  author =       "Anonymous",
  title =        "Cover Image, Volume 34, Issue 7",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "7",
  pages =        "i--ii",
  day =          "15",
  month =        mar,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23260",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Mar 6 06:09:22 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "12 Feb 2013",
}

@Article{Anonymous:2013:CIIg,
  author =       "Anonymous",
  title =        "Cover Image: Inside Cover, Volume 34, Issue 7",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "7",
  pages =        "iii--iv",
  day =          "15",
  month =        mar,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23261",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Mar 6 06:09:22 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "12 Feb 2013",
}

@Article{Kaushik:2013:SDS,
  author =       "Ananth P. Kaushik and Paulette Clancy",
  title =        "Solvent-driven symmetry of self-assembled nanocrystal
                 superlattices --- a computational study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "7",
  pages =        "523--532",
  day =          "15",
  month =        mar,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23152",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Mar 6 06:09:22 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "29 Oct 2012",
}

@Article{Rybkin:2013:IDE,
  author =       "Vladimir V. Rybkin and Anton O. Simakov and Vebj{\o}rn
                 Bakken and Simen Reine and Thomas Kj{\ae}rgaard and
                 Trygve Helgaker and Einar Uggerud",
  title =        "Insights into the dynamics of evaporation and proton
                 migration in protonated water clusters from large-scale
                 {Born--Oppenheimer} direct dynamics",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "7",
  pages =        "533--544",
  day =          "15",
  month =        mar,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23162",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Mar 6 06:09:22 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "29 Oct 2012",
}

@Article{Ng:2013:RCC,
  author =       "Maggie Ng and Daniel K. W. Mok and Edmond P. F. Lee
                 and John M. Dyke",
  title =        "Rate coefficients of the {CF$_3$CHFCF$_3$ $+$ H $
                 \rightarrow $ CF$_3$CFCF$_3$ $+$ H$_2$} reaction at
                 different temperatures calculated by transition state
                 theory with ab initio and {DFT} reaction paths",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "7",
  pages =        "545--557",
  day =          "15",
  month =        mar,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23163",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Mar 6 06:09:22 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Nov 2012",
}

@Article{Smith:2013:CSE,
  author =       "Shelley A. Smith and Karen E. Hand and Melissa L. Love
                 and Glake Hill and David H. Magers",
  title =        "Conventional strain energies of azetidine and
                 phosphetane: Can density functional theory yield
                 reliable results?",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "7",
  pages =        "558--565",
  day =          "15",
  month =        mar,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23165",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Mar 6 06:09:22 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "29 Oct 2012",
}

@Article{Wang:2013:AEM,
  author =       "Jia-Nan Wang and Jun-Ling Jin and Yun Geng and
                 Shi-Ling Sun and Hong-Liang Xu and Ying-Hua Lu and
                 Zhong-Min Su",
  title =        "An accurate and efficient method to predict the
                 electronic excitation energies of {BODIPY} fluorescent
                 dyes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "7",
  pages =        "566--575",
  day =          "15",
  month =        mar,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23168",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Mar 6 06:09:22 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Nov 2012",
}

@Article{Perrin:2013:CSR,
  author =       "Bradley Scott {Perrin Jr.} and Shuqiang Niu and
                 Toshiko Ichiye",
  title =        "Calculating standard reduction potentials of
                 {[4Fe--4S]} proteins",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "7",
  pages =        "576--582",
  day =          "15",
  month =        mar,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23169",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Mar 6 06:09:22 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Nov 2012",
}

@Article{Zheng:2013:WPP,
  author =       "Mingyue Zheng and Yanlian Li and Bing Xiong and
                 Hualiang Jiang and Jingkang Shen",
  title =        "Water {PMF} for predicting the properties of water
                 molecules in protein binding site",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "7",
  pages =        "583--592",
  day =          "15",
  month =        mar,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23170",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Mar 6 06:09:22 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Nov 2012",
}

@Article{Shim:2013:AXA,
  author =       "Jihyun Shim and Xiao Zhu and Robert B. Best and
                 Alexander D. {MacKerell Jr.}",
  title =        "(Ala){$_4$} {-X-(Ala)$_4$} as a model system for the
                 optimization of the $\chi_1$ and $\chi_2$ amino acid
                 side-chain dihedral empirical force field parameters",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "7",
  pages =        "593--603",
  day =          "15",
  month =        mar,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23178",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Mar 6 06:09:22 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "29 Nov 2012",
}

@Article{He:2013:SNU,
  author =       "Yuye He and Chin Yee Liew and Nitin Sharma and Sze
                 Kwang Woo and Yi Ting Chau and Chun Wei Yap",
  title =        "Software News and Updates: {PaDEL-DDPredictor}:
                 Open-source software for {PD-PK-T} prediction",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "7",
  pages =        "604--610",
  day =          "15",
  month =        mar,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23173",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Mar 6 06:09:22 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Nov 2012",
}

@Article{Anonymous:2013:CIVh,
  author =       "Anonymous",
  title =        "Cover Image, Volume 34, Issue 8",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "8",
  pages =        "i--ii",
  day =          "30",
  month =        mar,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23258",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Mar 6 06:09:24 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "21 Feb 2013",
}

@Article{Anonymous:2013:CIIh,
  author =       "Anonymous",
  title =        "Cover Image: Inside Cover, Volume 34, Issue 8",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "8",
  pages =        "iii--iv",
  day =          "30",
  month =        mar,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23259",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Mar 6 06:09:24 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "21 Feb 2013",
}

@Article{dosSantos:2013:PAF,
  author =       "Marcus V. P. dos Santos and Eduardo C. Aguiar and
                 Jo{\~a}o Bosco P. da Silva and Ricardo L. Longo",
  title =        "{PICVib}: an accurate, fast, and simple procedure to
                 investigate selected vibrational modes at high
                 theoretical levels",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "8",
  pages =        "611--621",
  day =          "30",
  month =        mar,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23166",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Mar 6 06:09:24 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 Nov 2012",
}

@Article{Itoh:2013:CRE,
  author =       "Satoru G. Itoh and Hisashi Okumura",
  title =        "{Coulomb} replica-exchange method: Handling
                 electrostatic attractive and repulsive forces for
                 biomolecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "8",
  pages =        "622--639",
  day =          "30",
  month =        mar,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23167",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Mar 6 06:09:24 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "29 Nov 2012",
}

@Article{Ma:2013:FES,
  author =       "Ning Ma and Ying-Hua Chung and Arjan van der Vaart",
  title =        "Free energy simulation of helical transitions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "8",
  pages =        "640--645",
  day =          "30",
  month =        mar,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23174",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Mar 6 06:09:24 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "5 Nov 2012",
}

@Article{Kovacevic:2013:TSM,
  author =       "Goran Kovacevic and Aleksandar Sabljic",
  title =        "Theoretical study on the mechanism and kinetics of
                 addition of hydroxyl radicals to fluorobenzene",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "8",
  pages =        "646--655",
  day =          "30",
  month =        mar,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23175",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Mar 6 06:09:24 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "5 Nov 2012",
}

@Article{Hnyk:2013:CCC,
  author =       "Drahom{\'\i}r Hnyk and Elambalassery G. Jayasree",
  title =        "Cationic {Closo}-carboranes 2. {Do} computed
                 $^{11}${B} and $^{13}${C} {NMR} chemical shifts support
                 their experimental availability?",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "8",
  pages =        "656--661",
  day =          "30",
  month =        mar,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23176",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Mar 6 06:09:24 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 Nov 2012",
}

@Article{Saha:2013:HPD,
  author =       "Soumen Saha and Rituparna Bhattacharjee and Ram Kinkar
                 Roy",
  title =        "Hardness potential derivatives and their relation to
                 {Fukui} indices",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "8",
  pages =        "662--672",
  day =          "30",
  month =        mar,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23177",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Mar 6 06:09:24 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 Nov 2012",
}

@Article{Zhang:2013:ICA,
  author =       "Jian-Dong Zhang and Shu-Jin Li and Fu-Ming Tao",
  title =        "Ab initio calculations of the {Ar}--ethane
                 intermolecular potential energy surface using bond
                 function basis sets",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "8",
  pages =        "673--680",
  day =          "30",
  month =        mar,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23179",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Mar 6 06:09:24 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 Nov 2012",
}

@Article{Rodriguez:2013:EMC,
  author =       "Juan I. Rodr{\'\i}guez",
  title =        "An efficient method for computing the {QTAIM} topology
                 of a scalar field: the electron density case",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "8",
  pages =        "681--686",
  day =          "30",
  month =        mar,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23180",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Mar 6 06:09:24 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 Nov 2012",
}

@Article{Thomas:2013:PGF,
  author =       "Dennis G. Thomas and Jaehun Chun and Zhan Chen and
                 Guowei Wei and Nathan A. Baker",
  title =        "Parameterization of a geometric flow implicit
                 solvation model",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "8",
  pages =        "687--695",
  day =          "30",
  month =        mar,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23181",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Mar 6 06:09:24 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "5 Dec 2012",
}

@Article{Szatylowicz:2013:CSP,
  author =       "Halina Szaty{\l}owicz and Tadeusz M. Krygowski and
                 C{\'e}lia Fonseca Guerra and F. Matthias Bickelhaupt",
  title =        "Complexes of 4-substituted phenolates with {HF} and
                 {HCN}: Energy decomposition and electronic structure
                 analyses of hydrogen bonding",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "8",
  pages =        "696--705",
  day =          "30",
  month =        mar,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23182",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Mar 6 06:09:24 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 Nov 2012",
}

@Article{Anonymous:2013:CIVi,
  author =       "Anonymous",
  title =        "Cover Image, Volume 34, Issue 9",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "9",
  pages =        "i--ii",
  day =          "5",
  month =        apr,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23268",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Mar 6 06:09:26 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "27 Feb 2013",
}

@Article{Anonymous:2013:CIIi,
  author =       "Anonymous",
  title =        "Cover Image: Inside Cover, Volume 34, Issue 9",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "9",
  pages =        "iii--iv",
  day =          "5",
  month =        apr,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23269",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Mar 6 06:09:26 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "27 Feb 2013",
}

@Article{Real:2013:FIA,
  author =       "Florent R{\'e}al and Michael Trumm and Bernd
                 Schimmelpfennig and Michel Masella and Val{\'e}rie
                 Vallet",
  title =        "Further insights in the ability of classical
                 nonadditive potentials to model actinide ion--water
                 interactions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "9",
  pages =        "707--719",
  day =          "5",
  month =        apr,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23184",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Mar 6 06:09:26 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "12 Dec 2012",
}

@Article{Casanova:2013:EIR,
  author =       "David Casanova",
  title =        "Efficient implementation of restricted active space
                 configuration interaction with the hole and particle
                 approximation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "9",
  pages =        "720--730",
  day =          "5",
  month =        apr,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23188",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Mar 6 06:09:26 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 2012",
}

@Article{Yuzlenko:2013:MPN,
  author =       "Olga Yuzlenko and Themis Lazaridis",
  title =        "Membrane protein native state discrimination by
                 implicit membrane models",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "9",
  pages =        "731--738",
  day =          "5",
  month =        apr,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23189",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Mar 6 06:09:26 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Dec 2012",
}

@Article{Xiang:2013:VBM,
  author =       "Jin Yu Xiang and Jay W. Ponder",
  title =        "A valence bond model for aqueous {Cu(II)} and {Zn(II)}
                 ions in the {AMOEBA} polarizable force field",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "9",
  pages =        "739--749",
  day =          "5",
  month =        apr,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23190",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Mar 6 06:09:26 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "5 Dec 2012",
}

@Article{Nowosielski:2013:MTC,
  author =       "Marcin Nowosielski and Marcin Hoffmann and Aneta Kuron
                 and Ma{\l}gorzata Korycka-Machala and Jaros{\l}aw
                 Dziadek",
  title =        "The {MM2QM} tool for combining docking, molecular
                 dynamics, molecular mechanics, and quantum mechanics",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "9",
  pages =        "750--756",
  day =          "5",
  month =        apr,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23192",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Mar 6 06:09:26 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "12 Dec 2012",
}

@Article{Chang:2013:AAC,
  author =       "Jia-Lin Chang and Cyong-Huei Huang and Sue-Chang Chen
                 and Tsung-Hao Yin and Yi-Tsung Chen",
  title =        "An analytical approach for computing {Franck--Condon}
                 integrals of harmonic oscillators with arbitrary
                 dimensions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "9",
  pages =        "757--765",
  day =          "5",
  month =        apr,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23194",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Mar 6 06:09:26 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "5 Dec 2012",
}

@Article{Carbo-Dorca:2013:NQS,
  author =       "Ramon Carb{\'o}-Dorca",
  title =        "Notes on quantitative structure--property
                 relationships {(QSPR)}, part 3: Density functions
                 origin shift as a source of quantum {QSPR} algorithms
                 in molecular spaces",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "9",
  pages =        "766--779",
  day =          "5",
  month =        apr,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23198",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Mar 6 06:09:26 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "12 Dec 2012",
}

@Article{Viciano:2013:NIE,
  author =       "Ignacio Viciano and Slawomir Berski and Sergio
                 Mart{\'\i} and Juan Andr{\'e}s",
  title =        "New insight into the electronic structure of
                 iron({IV})-oxo porphyrin compound {I}. {A} quantum
                 chemical topological analysis",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "9",
  pages =        "780--789",
  day =          "5",
  month =        apr,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23201",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Mar 6 06:09:26 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "12 Dec 2012",
}

@Article{Minovski:2013:CBM,
  author =       "Nikola Minovski and Andrej Perdih and Marjana Novic
                 and Tom Solmajer",
  title =        "Cluster-based molecular docking study for in silico
                 identification of novel 6-fluoroquinolones as potential
                 inhibitors against mycobacterium tuberculosis",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "9",
  pages =        "790--801",
  day =          "5",
  month =        apr,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23205",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Mar 6 06:09:26 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 Dec 2012",
}

@Article{Anonymous:2013:CIVj,
  author =       "Anonymous",
  title =        "Cover Image, Volume 34, Issue 10",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "10",
  pages =        "i--ii",
  day =          "5",
  month =        apr,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23274",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Apr 1 14:26:52 MDT 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "14 Mar 2013",
}

@Article{Anonymous:2013:CIIj,
  author =       "Anonymous",
  title =        "Cover Image: Inside Cover, Volume 34, Issue 10",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "10",
  pages =        "iii--iv",
  day =          "5",
  month =        apr,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23275",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Apr 1 14:26:52 MDT 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "14 Mar 2013",
}

@Article{Shkurti:2013:ACG,
  author =       "Ardita Shkurti and Mario Orsi and Enrico Macii and
                 Elisa Ficarra and Andrea Acquaviva",
  title =        "Acceleration of coarse grain molecular dynamics on
                 {GPU} architectures",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "10",
  pages =        "803--818",
  day =          "5",
  month =        apr,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23183",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Apr 1 14:26:52 MDT 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "28 Dec 2012",
}

@Article{Baranowska-Laczkowska:2013:PLR,
  author =       "Angelika Baranowska-{\L}{\k{a}}czkowska and Wojciech
                 Bartkowiak and Robert W. G{\'o}ra and Filip
                 Paw{\l}owski and Robert Zale{\'s}ny",
  title =        "On the performance of long-range-corrected density
                 functional theory and reduced-size polarized {LPol-$n$}
                 basis sets in computations of electric dipole
                 (hyper)polarizabilities of $ \pi $-conjugated
                 molecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "10",
  pages =        "819--826",
  day =          "5",
  month =        apr,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23197",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Apr 1 14:26:52 MDT 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "28 Dec 2012",
}

@Article{Schutt:2013:SFT,
  author =       "Ole Sch{\"u}tt and Daniel Sebastiani",
  title =        "Spectroscopic fingerprints of toroidal nuclear quantum
                 delocalization via ab initio path integral
                 simulations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "10",
  pages =        "827--835",
  day =          "5",
  month =        apr,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23206",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Apr 1 14:26:52 MDT 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "28 Dec 2012",
}

@Article{Simonson:2013:SGM,
  author =       "Thomas Simonson and Priyadarshi Satpati",
  title =        "Simulating {GTP:Mg} and {GDP:Mg} with a simple force
                 field: a structural and thermodynamic analysis",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "10",
  pages =        "836--846",
  day =          "5",
  month =        apr,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23207",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Apr 1 14:26:52 MDT 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "28 Dec 2012",
}

@Article{Zeng:2013:NSR,
  author =       "Juan Zeng and LiLi Duan and John Z. H. Zhang and Ye
                 Mei",
  title =        "A numerically stable restrained electrostatic
                 potential charge fitting method",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "10",
  pages =        "847--853",
  day =          "5",
  month =        apr,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23208",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Apr 1 14:26:52 MDT 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "28 Dec 2012",
}

@Article{Ferenczy:2013:CWFa,
  author =       "Gy{\"o}rgy G. Ferenczy",
  title =        "Calculation of wave-functions with frozen orbitals in
                 mixed quantum mechanics\slash molecular mechanics
                 methods. {Part I}. {Application} of the {Huzinaga}
                 equation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "10",
  pages =        "854--861",
  day =          "5",
  month =        apr,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23210",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Apr 1 14:26:52 MDT 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "28 Dec 2012",
}

@Article{Ferenczy:2013:CWFb,
  author =       "Gy{\"o}rgy G. Ferenczy",
  title =        "Calculation of wave-functions with frozen orbitals in
                 mixed quantum mechanics\slash molecular mechanics
                 methods. {II}. {Application} of the local basis
                 equation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "10",
  pages =        "862--869",
  day =          "5",
  month =        apr,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23209",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Apr 1 14:26:52 MDT 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "3 Jan 2013",
}

@Article{Kazaryan:2013:ADF,
  author =       "Andranik Kazaryan and Evert Jan Baerends",
  title =        "Assessment of density functional methods for reaction
                 energetics: {Iridium}-catalyzed water oxidation as case
                 study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "10",
  pages =        "870--878",
  day =          "5",
  month =        apr,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23212",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Apr 1 14:26:52 MDT 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "30 Dec 2012",
}

@Article{Choi:2013:SBR,
  author =       "Yoonjoo Choi and Karl E. Griswold and Chris
                 Bailey-Kellogg",
  title =        "Structure-based redesign of proteins for minimal
                 {T}-cell epitope content",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "10",
  pages =        "879--891",
  day =          "5",
  month =        apr,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23213",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Apr 1 14:26:52 MDT 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "8 Jan 2013",
}

@Article{Anonymous:2013:CIVk,
  author =       "Anonymous",
  title =        "Cover Image, Volume 34, Issue 11",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "11",
  pages =        "i--ii",
  day =          "30",
  month =        apr,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23289",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Apr 1 14:26:54 MDT 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "20 Mar 2013",
}

@Article{Anonymous:2013:CIIk,
  author =       "Anonymous",
  title =        "Cover Image: Inside Cover, Volume 34, Issue 11",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "11",
  pages =        "iii--iv",
  day =          "30",
  month =        apr,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23290",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Apr 1 14:26:54 MDT 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "20 Mar 2013",
}

@Article{Knight:2013:AQA,
  author =       "Jennifer L. Knight and Joseph D. Yesselman and Charles
                 L. {Brooks III}",
  title =        "Assessing the quality of absolute hydration free
                 energies among {CHARMM}-compatible ligand
                 parameterization schemes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "11",
  pages =        "893--903",
  day =          "30",
  month =        apr,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23199",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Apr 1 14:26:54 MDT 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Jan 2013",
}

@Article{Wagner:2013:ATC,
  author =       "Jeffrey R. Wagner and Gouthaman S. Balaraman and
                 Michiel J. M. Niesen and Adrien B. Larsen and
                 Abhinandan Jain and Nagarajan Vaidehi",
  title =        "Advanced techniques for constrained internal
                 coordinate molecular dynamics",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "11",
  pages =        "904--914",
  day =          "30",
  month =        apr,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23200",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Apr 1 14:26:54 MDT 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 Jan 2013",
}

@Article{Zhang:2013:MPI,
  author =       "Xiaohua Zhang and Sergio E. Wong and Felice C.
                 Lightstone",
  title =        "Message passing interface and multithreading hybrid
                 for parallel molecular docking of large databases on
                 petascale high performance computing machines",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "11",
  pages =        "915--927",
  day =          "30",
  month =        apr,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23214",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Apr 1 14:26:54 MDT 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 https://www.math.utah.edu/pub/tex/bib/pvm.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 Jan 2013",
}

@Article{Buenker:2013:ABO,
  author =       "Robert J. Buenker and Heinz-Peter Liebermann and Yu
                 Zhang and Yong Wu and Lingling Yan and Chunhua Liu and
                 Yizhi Qu and Jianguo Wang",
  title =        "Adjustment of {Born--Oppenheimer} electronic wave
                 functions to simplify close coupling calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "11",
  pages =        "928--937",
  day =          "30",
  month =        apr,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23215",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Apr 1 14:26:54 MDT 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 Jan 2013",
}

@Article{Scemama:2013:QMC,
  author =       "Anthony Scemama and Michel Caffarel and Emmanuel
                 Oseret and William Jalby",
  title =        "Quantum {Monte Carlo} for large chemical systems:
                 Implementing efficient strategies for petascale
                 platforms and beyond",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "11",
  pages =        "938--951",
  day =          "30",
  month =        apr,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23216",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Apr 1 14:26:54 MDT 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "3 Jan 2013",
}

@Article{Wu:2013:AEF,
  author =       "Heng-Qing Wu and Rong-Lin Zhong and Yu-He Kan and
                 Shi-Ling Sun and Min Zhang and Hong-Liang Xu and
                 Zhong-Min Su",
  title =        "After the electronic field: Structure, bonding, and
                 the first hyperpolarizability of {HArF}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "11",
  pages =        "952--957",
  day =          "30",
  month =        apr,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23220",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Apr 1 14:26:54 MDT 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "3 Jan 2013",
}

@Article{Kar:2013:LRCa,
  author =       "Rahul Kar and Jong-Won Song and Kimihiko Hirao",
  title =        "Long-range corrected functionals satisfy {Koopmans}'
                 theorem: Calculation of correlation and relaxation
                 energies",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "11",
  pages =        "958--964",
  day =          "30",
  month =        apr,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23222",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Apr 1 14:26:54 MDT 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "8 Jan 2013",
}

@Article{Homeyer:2013:SNU,
  author =       "Nadine Homeyer and Holger Gohlke",
  title =        "Software News and Updates: {FEW}: a workflow tool for
                 free energy calculations of ligand binding",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "11",
  pages =        "965--973",
  day =          "30",
  month =        apr,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23218",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Apr 1 14:26:54 MDT 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "3 Jan 2013",
}

@Article{Yu:2013:SNU,
  author =       "Dong-Jun Yu and Jun Hu and Yan Huang and Hong-Bin Shen
                 and Yong Qi and Zhen-Min Tang and Jing-Yu Yang",
  title =        "Software News and Updates: {TargetATPsite}: a
                 template-free method for {ATP}-binding sites prediction
                 with residue evolution image sparse representation and
                 classifier ensemble",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "11",
  pages =        "974--985",
  day =          "30",
  month =        apr,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23219",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Apr 1 14:26:54 MDT 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "3 Jan 2013",
}

@Article{Anonymous:2013:CIVl,
  author =       "Anonymous",
  title =        "Cover Image, Volume 34, Issue 12",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "12",
  pages =        "i--ii",
  day =          "5",
  month =        may,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23294",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Apr 30 15:06:22 MDT 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "3 Apr 2013",
}

@Article{Anonymous:2013:CIIl,
  author =       "Anonymous",
  title =        "Cover Image: Inside Cover, Volume 34, Issue 12",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "12",
  pages =        "iii--iv",
  day =          "5",
  month =        may,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23295",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Apr 30 15:06:22 MDT 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "3 Apr 2013",
}

@Article{Kornobis:2013:ESS,
  author =       "Karina Kornobis and Neeraj Kumar and Piotr Lodowski
                 and Maria Jaworska and Piotr Piecuch and Jesse J. Lutz
                 and Bryan M. Wong and Pawel M. Kozlowski",
  title =        "Electronic structure of the {$ S_1 $} state in
                 methylcobalamin: {Insight} from {CASSCF\slash
                 MC-XQDPT2}, {EOM-CCSD}, and {TD-DFT} calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "12",
  pages =        "987--1004",
  day =          "5",
  month =        may,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23204",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Apr 30 15:06:22 MDT 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 Jan 2013",
}

@Article{Ren:2013:UEE,
  author =       "Yanliang Ren and Bo Chi and Osama Melhem and Ke Wei
                 and Lingling Feng and Yongjian Li and Xinya Han and
                 Ding Li and Ying Zhang and Jian Wan and Xin Xu and
                 Minghui Yang",
  title =        "Understanding the electronic energy transfer pathways
                 in the trimeric and hexameric aggregation state of
                 cyanobacteria phycocyanin within the framework of
                 f{\"o}rster theory",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "12",
  pages =        "1005--1012",
  day =          "5",
  month =        may,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23221",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Apr 30 15:06:22 MDT 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "8 Jan 2013",
}

@Article{Yoshizawa:2013:NSC,
  author =       "Terutaka Yoshizawa and Shigeyoshi Sakaki",
  title =        "{NMR} shielding constants of {CuX}, {AgX}, and {AuX (X
                 = F, Cl, Br, and I)} investigated by density functional
                 theory based on the {Douglas--Kroll--Hess
                 Hamiltonian}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "12",
  pages =        "1013--1023",
  day =          "5",
  month =        may,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23224",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Apr 30 15:06:22 MDT 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 Jan 2013",
}

@Article{deRuiter:2013:CTI,
  author =       "Anita de Ruiter and Stefan Boresch and Chris
                 Oostenbrink",
  title =        "Comparison of thermodynamic integration and
                 {Bennett}'s acceptance ratio for calculating relative
                 protein-ligand binding free energies",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "12",
  pages =        "1024--1034",
  day =          "5",
  month =        may,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23229",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Apr 30 15:06:22 MDT 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 Jan 2013",
}

@Article{Rohrmuller:2013:BOP,
  author =       "M. Rohrm{\"u}ller and S. Herres-Pawlis and M. Witte
                 and W. G. Schmidt",
  title =        "{Bis-{$ \mu $}-oxo} and $ \mu $-$ \eta^2 $:$ \eta^2
                 $-peroxo dicopper complexes studied within
                 (time-dependent) density-functional and many-body
                 perturbation theory",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "12",
  pages =        "1035--1045",
  day =          "5",
  month =        may,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23230",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Apr 30 15:06:22 MDT 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "8 Jan 2013",
}

@Article{Chen:2013:PPD,
  author =       "Zhanghui Chen and Xiangwei Jiang and Jingbo Li and
                 Shushen Li and Linwang Wang",
  title =        "{PDECO}: {Parallel} differential evolution for
                 clusters optimization",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "12",
  pages =        "1046--1059",
  day =          "5",
  month =        may,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23235",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Apr 30 15:06:22 MDT 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "9 Mar 2013",
}

@Article{Ghosh:2013:EFP,
  author =       "Debashree Ghosh and Dmytro Kosenkov and Vitalii
                 Vanovschi and Joanna Flick and Ilya Kaliman and Yihan
                 Shao and Andrew T. B. Gilbert and Anna I. Krylov and
                 Lyudmila V. Slipchenko",
  title =        "Effective fragment potential method in {Q-CHEM}: a
                 guide for users and developers",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "12",
  pages =        "1060--1070",
  day =          "5",
  month =        may,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23223",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Apr 30 15:06:22 MDT 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "15 Jan 2013",
}

@Article{Roy:2013:SNU,
  author =       "Kunal Roy and Pratim Chakraborty and Indrani Mitra and
                 Probir Kumar Ojha and Supratik Kar and Rudra Narayan
                 Das",
  title =        "Software News and Updates: Some case studies on
                 application of ``$ r_m^2 $'' metrics for judging
                 quality of quantitative structure--activity
                 relationship predictions: Emphasis on scaling of
                 response data",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "12",
  pages =        "1071--1082",
  day =          "5",
  month =        may,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23231",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Apr 30 15:06:22 MDT 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "8 Jan 2013",
}

@Article{Anonymous:2013:CIVm,
  author =       "Anonymous",
  title =        "Cover Image, Volume 34, Issue 13",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "13",
  pages =        "i--ii",
  day =          "15",
  month =        may,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23301",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Apr 30 15:06:23 MDT 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "9 Apr 2013",
}

@Article{Anonymous:2013:CIIm,
  author =       "Anonymous",
  title =        "Cover Image: Inside Cover, Volume 34, Issue 13",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "13",
  pages =        "iii--iv",
  day =          "15",
  month =        may,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23302",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Apr 30 15:06:23 MDT 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "9 Apr 2013",
}

@Article{Coe:2013:MCC,
  author =       "Jeremy P. Coe and Daniel J. Taylor and Martin J.
                 Paterson",
  title =        "{Monte Carlo} configuration interaction applied to
                 multipole moments, ionisation energies and electron
                 affinities",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "13",
  pages =        "1083--1093",
  day =          "15",
  month =        may,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23211",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Apr 30 15:06:23 MDT 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 Jan 2013",
}

@Article{Sviatenko:2013:TSI,
  author =       "Liudmyla K. Sviatenko and Leonid Gorb and Frances C.
                 Hill and Jerzy Leszczynski",
  title =        "Theoretical study of ionization and one-electron
                 oxidation potentials of {N}-heterocyclic compounds",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "13",
  pages =        "1094--1100",
  day =          "15",
  month =        may,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23228",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Apr 30 15:06:23 MDT 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 Jan 2013",
}

@Article{Yang:2013:FPS,
  author =       "Rui Yang and Alistair P. Rendell",
  title =        "First principles study of gallium cleaning for
                 hydrogen-contaminated {$ \alpha $-Al$_2$O$_3$} (0001)
                 surfaces",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "13",
  pages =        "1101--1111",
  day =          "15",
  month =        may,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23236",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Apr 30 15:06:23 MDT 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "5 Feb 2013",
}

@Article{Masella:2013:MCG,
  author =       "Michel Masella and Daniel Borgis and Philippe
                 Cuniasse",
  title =        "A multiscale coarse-grained polarizable solvent model
                 for handling long tail bulk electrostatics",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "13",
  pages =        "1112--1124",
  day =          "15",
  month =        may,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23237",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Apr 30 15:06:23 MDT 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "5 Feb 2013",
}

@Article{ElHage:2013:CAM,
  author =       "Krystel {El Hage} and Jean-Philip Piquemal and Zeina
                 Hobaika and Richard G. Maroun and Nohad Gresh",
  title =        "Could an anisotropic molecular mechanics\slash
                 dynamics potential account for sigma hole effects in
                 the complexes of halogenated compounds?",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "13",
  pages =        "1125--1135",
  day =          "15",
  month =        may,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23242",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Apr 30 15:06:23 MDT 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "5 Feb 2013",
}

@Article{Yao:2013:MDS,
  author =       "Xue X. Yao and Chang G. Ji and Dai Q. Xie and John Z.
                 H. Zhang",
  title =        "Molecular dynamics study of {DNA} binding by {INT-DBD}
                 under a polarized force field",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "13",
  pages =        "1136--1142",
  day =          "15",
  month =        may,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23244",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Apr 30 15:06:23 MDT 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "5 Feb 2013",
}

@Article{Iype:2013:PRF,
  author =       "E. Iype and M. H{\"u}tter and A. P. J. Jansen and S.
                 V. Nedea and C. C. M. Rindt",
  title =        "Parameterization of a reactive force field using a
                 {Monte Carlo} algorithm",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "13",
  pages =        "1143--1154",
  day =          "15",
  month =        may,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23246",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Apr 30 15:06:23 MDT 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 Feb 2013",
}

@Article{Kerber:2013:SNU,
  author =       "Torsten Kerber and Rachel Nathaniel Kerber and Xavier
                 Rozanska and Philippe Sautet and Paul Fleurat-Lessard",
  title =        "Software news and updates: {QMX}: a versatile
                 environment for hybrid calculations applied to the
                 grafting of {Al$_2$Cl$_3$Me$_3$} on a silica surface",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "13",
  pages =        "1155--1163",
  day =          "15",
  month =        may,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23225",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Apr 30 15:06:23 MDT 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 Jan 2013",
}

@Article{Chilton:2013:SNU,
  author =       "Nicholas F. Chilton and Russell P. Anderson and
                 Lincoln D. Turner and Alessandro Soncini and Keith S.
                 Murray",
  title =        "Software News and Updates: {PHI}: a powerful new
                 program for the analysis of anisotropic monomeric and
                 exchange-coupled polynuclear $d$- and $f$-block
                 complexes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "13",
  pages =        "1164--1175",
  day =          "15",
  month =        may,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23234",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Apr 30 15:06:23 MDT 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "5 Feb 2013",
}

@Article{Anonymous:2013:CIVn,
  author =       "Anonymous",
  title =        "Cover Image, Volume 34, Issue 14",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "14",
  pages =        "i--ii",
  day =          "30",
  month =        may,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23313",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Apr 30 15:06:26 MDT 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "20 Apr 2013",
}

@Article{Anonymous:2013:CIIn,
  author =       "Anonymous",
  title =        "Cover Image: Inside Cover, Volume 34, Issue 14",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "14",
  pages =        "iii--iv",
  day =          "30",
  month =        may,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23314",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Apr 30 15:06:26 MDT 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "20 Apr 2013",
}

@Article{Herbers:2013:RGC,
  author =       "Claudia R. Herbers and Chunli Li and Nico F. A. van
                 der Vegt",
  title =        "Reviews: Grand challenges in quantum-classical
                 modeling of molecule--surface interactions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "14",
  pages =        "1177--1188",
  day =          "30",
  month =        may,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23247",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Apr 30 15:06:26 MDT 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 Feb 2013",
}

@Article{Bilbrey:2013:ELC,
  author =       "Jenna A. Bilbrey and Arianna H. Kazez and Jason
                 Locklin and Wesley D. Allen",
  title =        "Exact ligand cone angles",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "14",
  pages =        "1189--1197",
  day =          "30",
  month =        may,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23217",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Apr 30 15:06:26 MDT 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "13 Feb 2013",
}

@Article{Nunes:2013:NAP,
  author =       "Sandra C. C. Nunes and P. Pinto and A. A. C. C. Pais",
  title =        "Nonrandom adsorption of polyelectrolyte chains on
                 finite regularly charged surfaces",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "14",
  pages =        "1198--1209",
  day =          "30",
  month =        may,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23238",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Apr 30 15:06:26 MDT 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "5 Feb 2013",
}

@Article{Strobusch:2013:AHE,
  author =       "Daniel Strobusch and Mathias Nest and Christoph
                 Scheurer",
  title =        "The adaptive hierarchical expansion of the kinetic
                 energy operator",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "14",
  pages =        "1210--1217",
  day =          "30",
  month =        may,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23241",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Apr 30 15:06:26 MDT 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "8 Apr 2013",
}

@Article{Imamura:2013:LCO,
  author =       "Yutaka Imamura and Rie Kobayashi and Hiromi Nakai",
  title =        "Linearity condition for orbital energies in density
                 functional theory {(III)}: {Benchmark} of total
                 energies",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "14",
  pages =        "1218--1225",
  day =          "30",
  month =        may,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23243",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Apr 30 15:06:26 MDT 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "13 Feb 2013",
}

@Article{Balius:2013:GBM,
  author =       "Trent E. Balius and William J. Allen and Sudipto
                 Mukherjee and Robert C. Rizzo",
  title =        "Grid-based molecular footprint comparison method for
                 docking and de novo design: Application to {HIVgp41}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "14",
  pages =        "1226--1240",
  day =          "30",
  month =        may,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23245",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Apr 30 15:06:26 MDT 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "22 Feb 2013",
}

@Article{Li:2013:PSS,
  author =       "Xinbi Li and Sergei Y. Ponomarev and Qina Sa and
                 Daniel L. Sigalovsky and George A. Kaminski",
  title =        "Polarizable simulations with second order interaction
                 model {(POSSIM)} force field: {Developing} parameters
                 for protein side-chain analogues",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "14",
  pages =        "1241--1250",
  day =          "30",
  month =        may,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23248",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Apr 30 15:06:26 MDT 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 Feb 2013",
}

@Article{Chang:2013:PSF,
  author =       "Le Chang and Takeshi Ishikawa and Kazuo Kuwata and
                 Shoji Takada",
  title =        "Protein-specific force field derived from the fragment
                 molecular orbital method can improve protein--ligand
                 binding interactions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "14",
  pages =        "1251--1257",
  day =          "30",
  month =        may,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23250",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Apr 30 15:06:26 MDT 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 Feb 2013",
}

@Article{Schumann:2013:SES,
  author =       "Marcel Schumann and Roger S. Armen",
  title =        "Systematic and efficient side chain optimization for
                 molecular docking using a cheapest-path procedure",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "14",
  pages =        "1258--1269",
  day =          "30",
  month =        may,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23251",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Apr 30 15:06:26 MDT 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 Feb 2013",
}

@Article{Anonymous:2013:CIVo,
  author =       "Anonymous",
  title =        "Cover Image, Volume 34, Issue 15",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "15",
  pages =        "i--ii",
  day =          "5",
  month =        jun,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23318",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Apr 30 15:06:27 MDT 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "25 Apr 2013",
}

@Article{Anonymous:2013:CIIo,
  author =       "Anonymous",
  title =        "Cover Image: Inside Cover, Volume 34, Issue 15",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "15",
  pages =        "iii--iv",
  day =          "5",
  month =        jun,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23319",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Apr 30 15:06:27 MDT 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "25 Apr 2013",
}

@Article{Wu:2013:PFB,
  author =       "Yao Wu and Xiaodong Dai and Niu Huang and Lifeng
                 Zhao",
  title =        "A partition function-based weighting scheme in force
                 field parameter development using ab initio calculation
                 results in global configurational space",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "15",
  pages =        "1271--1282",
  day =          "5",
  month =        jun,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23249",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Apr 30 15:06:27 MDT 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 Feb 2013",
}

@Article{Castro:2013:SMD,
  author =       "Maria Ana Castro and Adrian E. Roitberg and Fabio D.
                 Cukiernik",
  title =        "Simulation of mesogenic diruthenium tetracarboxylates:
                 {Development} of a force field for coordination
                 polymers of the {MMX} type",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "15",
  pages =        "1283--1290",
  day =          "5",
  month =        jun,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23254",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Apr 30 15:06:27 MDT 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "22 Feb 2013",
}

@Article{Adhikari:2013:STE,
  author =       "Kalipada Adhikari and Sudip Chattopadhyay and Barin
                 Kumar De and Amitava Sharma and Ranendu Kumar Nath and
                 Dhiman Sinha",
  title =        "Search of truncation of {$ (N - 1) $} electron basis
                 containing full connected triple excitations in
                 computing main and satellite ionization potentials via
                 {Fock}-space coupled cluster approach",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "15",
  pages =        "1291--1310",
  day =          "5",
  month =        jun,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23255",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Apr 30 15:06:27 MDT 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  note =         "See erratum \cite{Adhikari:2013:EST}.",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "9 Mar 2013",
}

@Article{Hoyvik:2013:LHF,
  author =       "Ida-Marie H{\o}yvik and Branislav Jansik and Kasper
                 Kristensen and Poul J{\o}rgensen",
  title =        "Local {Hartree--Fock} orbitals using a three-level
                 optimization strategy for the energy",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "15",
  pages =        "1311--1320",
  day =          "5",
  month =        jun,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23256",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Apr 30 15:06:27 MDT 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Mar 2013",
}

@Article{Casanova:2013:PAM,
  author =       "David Casanova and Pere Alemany and Andr{\'e}s Falceto
                 and Abel Carreras and Santiago Alvarez",
  title =        "Pseudosymmetry analysis of molecular orbitals",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "15",
  pages =        "1321--1331",
  day =          "5",
  month =        jun,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23257",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Apr 30 15:06:27 MDT 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "22 Feb 2013",
}

@Article{Jakobtorweihen:2013:CCM,
  author =       "Sven Jakobtorweihen and Thomas Ingram and Irina
                 Smirnova",
  title =        "Combination of {COSMOmic} and molecular dynamics
                 simulations for the calculation of membrane-water
                 partition coefficients",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "15",
  pages =        "1332--1340",
  day =          "5",
  month =        jun,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23262",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Apr 30 15:06:27 MDT 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "28 Feb 2013",
}

@Article{Remya:2013:WDF,
  author =       "Karunakaran Remya and Cherumuttathu H. Suresh",
  title =        "Which density functional is close to {CCSD} accuracy
                 to describe geometry and interaction energy of small
                 non-covalent dimers? {A} benchmark study using {\tt
                 gaussian09}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "15",
  pages =        "1341--1353",
  day =          "5",
  month =        jun,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23263",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Apr 30 15:06:27 MDT 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Mar 2013",
}

@Article{Martins:2013:CAC,
  author =       "Silvia A. Martins and Sergio F. Sousa",
  title =        "Comparative assessment of computational methods for
                 the determination of solvation free energies in
                 alcohol-based molecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "15",
  pages =        "1354--1362",
  day =          "5",
  month =        jun,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23264",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Apr 30 15:06:27 MDT 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Mar 2013",
}

@Article{Anonymous:2013:CIVp,
  author =       "Anonymous",
  title =        "Cover Image, Volume 34, Issue 16",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "16",
  pages =        "i--ii",
  day =          "15",
  month =        jun,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23336",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:31:32 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "9 May 2013",
}

@Article{Anonymous:2013:CIIp,
  author =       "Anonymous",
  title =        "Cover Image: Inside Cover, Volume 34, Issue 16",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "16",
  pages =        "iii--iv",
  day =          "15",
  month =        jun,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23337",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:31:32 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "9 May 2013",
}

@Article{Falklof:2013:MPA,
  author =       "Olle Falkl{\"o}f and Bo Durbeej",
  title =        "Modeling of phytochrome absorption spectra",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "16",
  pages =        "1363--1374",
  day =          "15",
  month =        jun,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23265",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:31:32 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Mar 2013",
}

@Article{Morishita:2013:FRF,
  author =       "Tetsuya Morishita and Satoru G. Itoh and Hisashi
                 Okumura and Masuhiro Mikami",
  title =        "On-the-fly reconstruction of free-energy profiles
                 using logarithmic mean-force dynamics",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "16",
  pages =        "1375--1384",
  day =          "15",
  month =        jun,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23267",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:31:32 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "5 Mar 2013",
}

@Article{Zimmerman:2013:ADC,
  author =       "Paul M. Zimmerman",
  title =        "Automated discovery of chemically reasonable
                 elementary reaction steps",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "16",
  pages =        "1385--1392",
  day =          "15",
  month =        jun,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23271",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:31:32 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "18 Mar 2013",
}

@Article{Schild:2013:MCR,
  author =       "Axel Schild and Beate Paulus",
  title =        "Multireference calculations for ring inversion and
                 double bond shifting in cyclooctatetraene",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "16",
  pages =        "1393--1397",
  day =          "15",
  month =        jun,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23273",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:31:32 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "18 Mar 2013",
}

@Article{Garate:2013:FED,
  author =       "Jose Antonio Garate and Chris Oostenbrink",
  title =        "Free-energy differences between states with different
                 conformational ensembles",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "16",
  pages =        "1398--1408",
  day =          "15",
  month =        jun,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23276",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:31:32 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 Mar 2013",
}

@Article{Randic:2013:CVMa,
  author =       "Milan Randi{\'c} and Marjana Novi{\v{c}} and Dejan
                 Plav{\v{s}}i{\'c}",
  title =        "Common vertex matrix: a novel characterization of
                 molecular graphs by counting",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "16",
  pages =        "1409--1419",
  day =          "15",
  month =        jun,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23300",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:31:32 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "26 Apr 2013",
}

@Article{Waller:2013:SNU,
  author =       "Mark P. Waller and Thomas Dresselhaus and Jack Yang",
  title =        "Software News and Updates: {JACOB}: an enterprise
                 framework for computational chemistry",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "16",
  pages =        "1420--1428",
  day =          "15",
  month =        jun,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23272",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:31:32 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "3 Apr 2013",
}

@Article{Glendening:2013:SNU,
  author =       "Eric D. Glendening and Clark R. Landis and Frank
                 Weinhold",
  title =        "Software News and Updates: {NBO 6.0}: {Natural} bond
                 orbital analysis program",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "16",
  pages =        "1429--1437",
  day =          "15",
  month =        jun,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23266",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:31:32 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  note =         "See erratum \cite{Glendening:2013:ENN}.",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "9 Mar 2013",
}

@Article{Anonymous:2013:CIVq,
  author =       "Anonymous",
  title =        "Cover Image, Volume 34, Issue 17",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "17",
  pages =        "i--ii",
  day =          "30",
  month =        jun,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23343",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:31:37 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 May 2013",
}

@Article{Anonymous:2013:CIIq,
  author =       "Anonymous",
  title =        "Cover Image: Inside Cover, Volume 34, Issue 17",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "17",
  pages =        "iii--iv",
  day =          "30",
  month =        jun,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23344",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:31:37 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 May 2013",
}

@Article{Antol:2013:PPN,
  author =       "Ivana Antol",
  title =        "Photodeactivation paths in norbornadiene",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "17",
  pages =        "1439--1445",
  day =          "30",
  month =        jun,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23270",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:31:37 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "3 Apr 2013",
}

@Article{Avramopoulos:2013:VLN,
  author =       "Aggelos Avramopoulos and Heribert Reis and Josep M.
                 Luis and Manthos G. Papadopoulos",
  title =        "On the vibrational linear and nonlinear optical
                 properties of compounds involving noble gas atoms:
                 {HXeOXeH}, {HXeOXeF}, and {FXeOXeF}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "17",
  pages =        "1446--1455",
  day =          "30",
  month =        jun,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23280",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:31:37 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "3 Apr 2013",
}

@Article{Hoyvik:2013:PML,
  author =       "Ida-Marie H{\o}yvik and Branislav Jansik and Poul
                 J{\o}rgensen",
  title =        "{Pipek--Mezey} localization of occupied and virtual
                 orbitals",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "17",
  pages =        "1456--1462",
  day =          "30",
  month =        jun,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23281",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:31:37 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "3 Apr 2013",
}

@Article{He:2013:MPB,
  author =       "Yi He and Lidia Prieto and Themis Lazaridis",
  title =        "Modeling peptide binding to anionic membrane pores",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "17",
  pages =        "1463--1475",
  day =          "30",
  month =        jun,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23282",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:31:37 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "11 Apr 2013",
}

@Article{DeLaPierre:2013:UIM,
  author =       "Marco {De La Pierre} and C{\'e}dric Carteret and
                 Roberto Orlando and Roberto Dovesi",
  title =        "Use of ab initio methods for the interpretation of the
                 experimental {IR} reflectance spectra of crystalline
                 compounds",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "17",
  pages =        "1476--1485",
  day =          "30",
  month =        jun,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23283",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:31:37 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "4 Apr 2013",
}

@Article{Merlot:2013:AEE,
  author =       "Patrick Merlot and Thomas Kj{\ae}rgaard and Trygve
                 Helgaker and Roland Lindh and Francesco Aquilante and
                 Simen Reine and Thomas Bondo Pedersen",
  title =        "Attractive electron--electron interactions within
                 robust local fitting approximations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "17",
  pages =        "1486--1496",
  day =          "30",
  month =        jun,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23284",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:31:37 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "3 Apr 2013",
}

@Article{Mohammed:2013:FOF,
  author =       "Ahmed A. K. Mohammed and Peter A. Limacher and
                 Beno{\^\i}t Champagne",
  title =        "Finding optimal finite field strengths allowing for a
                 maximum of precision in the calculation of
                 polarizabilities and hyperpolarizabilities",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "17",
  pages =        "1497--1507",
  day =          "30",
  month =        jun,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23285",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:31:37 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "4 Apr 2013",
}

@Article{Schwerdtfeger:2013:SNU,
  author =       "Peter Schwerdtfeger and Lukas Wirz and James Avery",
  title =        "Software News and Updates: Program {Fullerene}: a
                 software package for constructing and analyzing
                 structures of regular fullerenes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "17",
  pages =        "1508--1526",
  day =          "30",
  month =        jun,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23278",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:31:37 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "4 Apr 2013",
}

@Article{Anonymous:2013:CIVr,
  author =       "Anonymous",
  title =        "Cover Image, Volume 34, Issue 18",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "18",
  pages =        "i--ii",
  day =          "5",
  month =        jul,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23351",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:31:43 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "11 Jun 2013",
}

@Article{Anonymous:2013:CIIr,
  author =       "Anonymous",
  title =        "Cover Image: Inside Cover, Volume 34, Issue 18",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "18",
  pages =        "iii--iv",
  day =          "5",
  month =        jul,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23352",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:31:43 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "11 Jun 2013",
}

@Article{Talipov:2013:CDN,
  author =       "Marat R. Talipov and Dmitry G. Khomyakov and Ming Xian
                 and Qadir K. Timerghazin",
  title =        "Computational design of {S}-nitrosothiol ``click''
                 reactions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "18",
  pages =        "1527--1530",
  day =          "5",
  month =        jul,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23279",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:31:43 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "3 Apr 2013",
}

@Article{Stepanek:2013:CMC,
  author =       "Petr {\v{S}}t{\v{e}}p{\'a}nek and Petr Bou{\v{r}}",
  title =        "Computation of magnetic circular dichroism by
                 sum-over-states summations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "18",
  pages =        "1531--1539",
  day =          "5",
  month =        jul,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23277",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:31:43 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 Mar 2013",
}

@Article{Carvalho:2013:PMD,
  author =       "Alexandra T. P. Carvalho and Ana F. S. Teixeira and
                 Maria J. Ramos",
  title =        "Parameters for molecular dynamics simulations of
                 iron-sulfur proteins",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "18",
  pages =        "1540--1548",
  day =          "5",
  month =        jul,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23287",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:31:43 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 Apr 2013",
}

@Article{Eisenberg:2013:RTG,
  author =       "Azaria Solomon Eisenberg and Laura J. Juszczak",
  title =        "Relating {Trp-Glu} dipeptide fluorescence to molecular
                 conformation: the role of the discrete chi 1 and chi 2
                 angles",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "18",
  pages =        "1549--1560",
  day =          "5",
  month =        jul,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23288",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:31:43 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "8 Apr 2013",
}

@Article{Nicolini:2013:TQE,
  author =       "Paolo Nicolini and Diego Frezzato and Cristina Gellini
                 and Marco Bizzarri and Riccardo Chelli",
  title =        "Toward quantitative estimates of binding affinities
                 for protein--ligand systems involving large inhibitor
                 compounds: a steered molecular dynamics simulation
                 route",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "18",
  pages =        "1561--1576",
  day =          "5",
  month =        jul,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23286",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:31:43 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "26 Apr 2013",
}

@Article{Bhatia:2013:EDT,
  author =       "Sonam Bhatia and Yogesh J. Malkhede and Prasad V.
                 Bharatam",
  title =        "Existence of dynamic tautomerism and divalent {N(I)}
                 character in {N}-(pyridin-2-yl)thiazol-2-amine",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "18",
  pages =        "1577--1588",
  day =          "5",
  month =        jul,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23293",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:31:43 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "22 Apr 2013",
}

@Article{Lee:2013:DSC,
  author =       "Han Myoung Lee and Kwang S. Kim",
  title =        "Dynamics and structural changes of small water
                 clusters on ionization",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "18",
  pages =        "1589--1597",
  day =          "5",
  month =        jul,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23296",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:31:43 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "22 Apr 2013",
}

@Article{Comba:2013:EFC,
  author =       "Peter Comba and Bodo Martin and Avik Sanyal",
  title =        "An efficient fluctuating charge model for transition
                 metal complexes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "18",
  pages =        "1598--1608",
  day =          "5",
  month =        jul,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23297",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:31:43 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "22 Apr 2013",
}

@Article{Spill:2013:ECR,
  author =       "Yannick G. Spill and Guillaume Bouvier and Michael
                 Nilges",
  title =        "Erratum: {A convective replica-exchange method for
                 sampling new energy basins}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "18",
  pages =        "1609--1609",
  day =          "5",
  month =        jul,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23291",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:31:43 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  note =         "See \cite{Spill:2013:CRE}.",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "8 Apr 2013",
}

@Article{Anonymous:2013:CIVs,
  author =       "Anonymous",
  title =        "Cover Image, Volume 34, Issue 19",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "19",
  pages =        "i--ii",
  day =          "15",
  month =        jul,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23358",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:31:52 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "14 Jun 2013",
}

@Article{Anonymous:2013:CIIs,
  author =       "Anonymous",
  title =        "Cover Image: Inside Cover, Volume 34, Issue 19",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "19",
  pages =        "iii--iv",
  day =          "15",
  month =        jul,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23359",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:31:52 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "14 Jun 2013",
}

@Article{Duan:2013:TCD,
  author =       "Yu-Ai Duan and Yun Geng and Hai-Bin Li and Jun-Ling
                 Jin and Yong Wu and Zhong-Min Su",
  title =        "Theoretical characterization and design of small
                 molecule donor material containing naphthodithiophene
                 central unit for efficient organic solar cells",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "19",
  pages =        "1611--1619",
  day =          "15",
  month =        jul,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23298",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:31:52 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "22 Apr 2013",
}

@Article{Pang:2013:SEM,
  author =       "Xueqin Pang and Keli Han and Qiang Cui",
  title =        "A simple but effective modeling strategy for
                 structural properties of non-heme {Fe(II)} sites in
                 proteins: Test of force field models and application to
                 proteins in the {AlkB} family",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "19",
  pages =        "1620--1635",
  day =          "15",
  month =        jul,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23305",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:31:52 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "13 May 2013",
}

@Article{Rao:2013:NPL,
  author =       "Li Rao and Igor Ying Zhang and Wenping Guo and Li Feng
                 and Eric Meggers and Xin Xu",
  title =        "Nonfitting protein--ligand interaction scoring
                 function based on first-principles theoretical
                 chemistry methods: Development and application on
                 kinase inhibitors",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "19",
  pages =        "1636--1646",
  day =          "15",
  month =        jul,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23303",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:31:52 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "16 May 2013",
}

@Article{Elenewski:2013:CPC,
  author =       "Justin E. Elenewski and John C. Hackett",
  title =        "Cytochrome {P450} compound {I} in the plane wave
                 pseudopotential framework: {GGA} electronic and
                 geometric structure of thiolate-ligated {iron(IV)--oxo}
                 porphyrin",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "19",
  pages =        "1647--1660",
  day =          "15",
  month =        jul,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23311",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:31:52 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "14 May 2013",
}

@Article{Rai:2013:FAG,
  author =       "Brajesh K. Rai and Gregory A. Bakken",
  title =        "Fast and accurate generation of ab initio quality
                 atomic charges using nonparametric statistical
                 regression",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "19",
  pages =        "1661--1671",
  day =          "15",
  month =        jul,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23308",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:31:52 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 May 2013",
}

@Article{Sure:2013:CSB,
  author =       "Rebecca Sure and Stefan Grimme",
  title =        "Corrected small basis set {Hartree--Fock} method for
                 large systems",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "19",
  pages =        "1672--1685",
  day =          "15",
  month =        jul,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23317",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:31:52 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "14 May 2013",
}

@Article{Li:2013:ADM,
  author =       "Yongqing Li and Jiuchuang Yuan and Maodu Chen and
                 Fengcai Ma and Mengtao Sun",
  title =        "Accurate double many-body expansion potential energy
                 surface by extrapolation to the complete basis set
                 limit and dynamics calculations for ground state of
                 {NH$_2$}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "19",
  pages =        "1686--1696",
  day =          "15",
  month =        jul,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23310",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:31:52 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "10 May 2013",
}

@Article{Boomsma:2013:SNU,
  author =       "Wouter Boomsma and Jes Frellsen and Tim Harder and
                 Sandro Bottaro and Kristoffer E. Johansson and Pengfei
                 Tian and Kasper St{\o}vgaard and Christian Andreetta
                 and Simon Olsson and Jan B. Valentin and Lubomir
                 D. Antonov and Anders S. Christensen and Mikael Borg
                 and Jan H. Jensen and Kresten Lindorff-Larsen and
                 Jesper Ferkinghoff-Borg and Thomas Hamelryck",
  title =        "Software News and Updates: {PHAISTOS}: a framework for
                 {Markov} chain {Monte Carlo} simulation and inference
                 of protein structure",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "19",
  pages =        "1697--1705",
  day =          "15",
  month =        jul,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23292",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:31:52 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "26 Apr 2013",
}

@Article{Anonymous:2013:CIVt,
  author =       "Anonymous",
  title =        "Cover Image, Volume 34, Issue 20",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "20",
  pages =        "i--ii",
  day =          "30",
  month =        jul,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23373",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:32:02 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 Jun 2013",
}

@Article{Anonymous:2013:CIIt,
  author =       "Anonymous",
  title =        "Cover Image: Inside Cover, Volume 34, Issue 20",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "20",
  pages =        "iii--iv",
  day =          "30",
  month =        jul,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23374",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:32:02 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 Jun 2013",
}

@Article{deCarvalho:2013:ICP,
  author =       "Ranieri V. de Carvalho and Daniel Lopez-Ferrer and
                 Katia S. Guimar{\~a}es and Roberto D. Lins",
  title =        "{IMSPeptider}: a computational peptide collision
                 cross-section area calculator based on a novel
                 molecular dynamics simulation protocol",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "20",
  pages =        "1707--1718",
  day =          "30",
  month =        jul,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23299",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:32:02 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "22 Apr 2013",
}

@Article{Brasil:2013:MEA,
  author =       "Christiane Regina Soares Brasil and Alexandre Claudio
                 Botazzo Delbem and Fernando Lu{\'\i}s Barroso da
                 Silva",
  title =        "Multiobjective evolutionary algorithm with many tables
                 for purely ab initio protein structure prediction",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "20",
  pages =        "1719--1734",
  day =          "30",
  month =        jul,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23315",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:32:02 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "11 May 2013",
}

@Article{Lu:2013:QWP,
  author =       "Ruifeng Lu and Yunhui Wang and Kaiming Deng",
  title =        "Quantum wave packet and quasiclassical trajectory
                 studies of the reaction {H($^2$S) + CH(X$^2 \Pi $ ); $
                 v = 0 $, j = 1 $ \rightarrow $ C($^1$ D) + H$_2$ (X$^1
                 \Sigma $ g+)}: {Coriolis} coupling effects and
                 stereodynamics",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "20",
  pages =        "1735--1742",
  day =          "30",
  month =        jul,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23309",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:32:02 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "14 May 2013",
}

@Article{Roberts:2013:DMD,
  author =       "Victoria A. Roberts and Elaine E. Thompson and Michael
                 E. Pique and Martin S. Perez and L. F. Ten Eyck",
  title =        "{DOT2}: {Macromolecular} docking with improved
                 biophysical models",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "20",
  pages =        "1743--1758",
  day =          "30",
  month =        jul,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23304",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:32:02 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "21 May 2013",
}

@Article{Su:2013:ADX,
  author =       "Neil Qiang Su and Igor Ying Zhang and Xin Xu",
  title =        "Analytic derivatives for the {XYG3} type of doubly
                 hybrid density functionals: Theory, implementation, and
                 assessment",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "20",
  pages =        "1759--1774",
  day =          "30",
  month =        jul,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23312",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:32:02 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  note =         "See erratum \cite{Su:2013:EAD}.",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "16 May 2013",
}

@Article{Bulik:2013:PDF,
  author =       "Ireneusz W. Bulik and Robert Zale{\'s}ny and Wojciech
                 Bartkowiak and Josep M. Luis and Bernard Kirtman and
                 Gustavo E. Scuseria and Aggelos Avramopoulos and
                 Heribert Reis and Manthos G. Papadopoulos",
  title =        "Performance of density functional theory in computing
                 nonresonant vibrational (hyper)polarizabilities",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "20",
  pages =        "1775--1784",
  day =          "30",
  month =        jul,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23316",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:32:02 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "16 May 2013",
}

@Article{Olson:2013:ARE,
  author =       "Mark A. Olson and Michael S. Lee",
  title =        "Application of replica exchange umbrella sampling to
                 protein structure refinement of nontemplate models",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "20",
  pages =        "1785--1793",
  day =          "30",
  month =        jul,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23325",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:32:02 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 May 2013",
}

@Article{Rayne:2013:LEC,
  author =       "Sierra Rayne",
  title =        "Letters to the Editor: Comment on {``QSAR model
                 reproducibility and applicability: a case study of rate
                 constants of hydroxyl radical reaction models applied
                 to polybrominated diphenyl ethers and
                 (benzo-)triazoles''}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "20",
  pages =        "1794--1795",
  day =          "30",
  month =        jul,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23322",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:32:02 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  note =         "See \cite{Roy:2011:QMR,Gramatica:2013:LER}.",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "16 May 2013",
}

@Article{Gramatica:2013:LER,
  author =       "Paola Gramatica and Simona Kovarich and Partha Pratim
                 Roy",
  title =        "Letters to the Editor: Reply to the comment of {S.
                 Rayne} on {``QSAR model reproducibility and
                 applicability: a case study of rate constants of
                 hydroxyl radical reaction models applied to
                 polybrominated diphenyl ethers and
                 (benzo-)triazoles''}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "20",
  pages =        "1796--1796",
  day =          "30",
  month =        jul,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23321",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:32:02 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  note =         "See \cite{Roy:2011:QMR,Rayne:2013:LEC}.",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "21 May 2013",
}

@Article{Anonymous:2013:CIVu,
  author =       "Anonymous",
  title =        "Cover Image, Volume 34, Issue 21",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "21",
  pages =        "i--ii",
  day =          "5",
  month =        aug,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23378",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:32:09 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "27 Jun 2013",
}

@Article{Anonymous:2013:CIIu,
  author =       "Anonymous",
  title =        "Cover Image: Inside Cover, Volume 34, Issue 21",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "21",
  pages =        "iii--iv",
  day =          "5",
  month =        aug,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23379",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:32:09 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "27 Jun 2013",
}

@Article{Beker:2013:LCP,
  author =       "Wiktor Beker and Karol M. Langner and Edyta
                 Dyguda-Kazimierowicz and Miko{\l}aj Feliks and W.
                 Andrzej Sokalski",
  title =        "Low cost prediction of relative stabilities of
                 hydrogen bonded complexes from atomic multipole moments
                 for overly short intermolecular distances",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "21",
  pages =        "1797--1799",
  day =          "5",
  month =        aug,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23326",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:32:09 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "21 May 2013",
}

@Article{Lopez:2013:IPE,
  author =       "Rafael L{\'o}pez and Guillermo Ram{\'\i}rez and
                 Ignacio Ema and Jaime Fern{\'a}ndez Rico",
  title =        "Improved partition--expansion of two-center
                 distributions involving {Slater} functions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "21",
  pages =        "1800--1809",
  day =          "5",
  month =        aug,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23306",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:32:09 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 May 2013",
}

@Article{Grebner:2013:PGT,
  author =       "Christoph Grebner and Lukas P. Pason and Bernd
                 Engels",
  title =        "{PathOpt} --- A global transition state search
                 approach: Outline of algorithm",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "21",
  pages =        "1810--1818",
  day =          "5",
  month =        aug,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23307",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:32:09 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "4 May 2013",
}

@Article{Franchini:2013:BFC,
  author =       "Mirko Franchini and Pierre Herman Theodoor Philipsen
                 and Lucas Visscher",
  title =        "The {Becke Fuzzy Cells Integration Scheme} in the
                 {Amsterdam Density Functional Program Suite}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "21",
  pages =        "1819--1827",
  day =          "5",
  month =        aug,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23323",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:32:09 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "29 May 2013",
}

@Article{Ishikawa:2013:XOA,
  author =       "Atsushi Ishikawa and Hiroshi Nakatsuji",
  title =        "{XPS} of oxygen atoms on {Ag(111)} and {Ag(110)}
                 surfaces: Accurate study with {SAC\slash SAC-CI}
                 combined with dipped adcluster model",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "21",
  pages =        "1828--1834",
  day =          "5",
  month =        aug,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23324",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:32:09 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "16 May 2013",
}

@Article{Hellweg:2013:HCK,
  author =       "Arnim Hellweg",
  title =        "Heuristic control of kinetic energy in dynamic
                 reaction coordinate calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "21",
  pages =        "1835--1841",
  day =          "5",
  month =        aug,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23332",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:32:09 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 May 2013",
}

@Article{Rybkin:2013:ICB,
  author =       "Vladimir V. Rybkin and Ulf Ekstr{\"o}m and Trygve
                 Helgaker",
  title =        "Internal-to-Cartesian back transformation of molecular
                 geometry steps using high-order geometric derivatives",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "21",
  pages =        "1842--1849",
  day =          "5",
  month =        aug,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23327",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:32:09 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 May 2013",
}

@Article{Kandathil:2013:ATK,
  author =       "Shaun M. Kandathil and Timothy L. Fletcher and Yongna
                 Yuan and Joshua Knowles and Paul L. A. Popelier",
  title =        "Accuracy and tractability of a kriging model of
                 intramolecular polarizable multipolar electrostatics
                 and its application to histidine",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "21",
  pages =        "1850--1861",
  day =          "5",
  month =        aug,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23333",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:32:09 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "29 May 2013",
}

@Article{Hischenhuber:2013:SNU,
  author =       "Birgit Hischenhuber and Hans Havlicek and Jelena
                 Todoric and Sonja H{\"o}llrigl-Binder and Wolfgang
                 Schreiner and Bernhard Knapp",
  title =        "Software News and Updates: Differential geometric
                 analysis of alterations in {MH$ \alpha $}-helices",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "21",
  pages =        "1862--1879",
  day =          "5",
  month =        aug,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23328",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:32:09 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  note =         "See corrigendum \cite{Hischenhuber:2013:CDG}.",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 May 2013",
}

@Article{Anonymous:2013:CIVv,
  author =       "Anonymous",
  title =        "Cover Image, Volume 34, Issue 22",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "22",
  pages =        "i--ii",
  day =          "15",
  month =        aug,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23388",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:32:16 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "8 Jul 2013",
}

@Article{Anonymous:2013:CIIv,
  author =       "Anonymous",
  title =        "Cover Image: Inside Cover, Volume 34, Issue 22",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "22",
  pages =        "iii--iv",
  day =          "15",
  month =        aug,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23389",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:32:16 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "8 Jul 2013",
}

@Article{Moore:2013:HQP,
  author =       "Benjamin L. Moore and Lawrence A. Kelley and James
                 Barber and James W. Murray and James T. MacDonald",
  title =        "High-quality protein backbone reconstruction from
                 alpha carbons using {Gaussian} mixture models",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "22",
  pages =        "1881--1889",
  day =          "15",
  month =        aug,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23330",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:32:16 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 May 2013",
}

@Article{Standara:2013:NCS,
  author =       "Stanislav Standara and Petr Kulh{\'a}nek and Radek
                 Marek and Michal Straka",
  title =        "{$^{129}$Xe NMR} chemical shift in {Xe@C$_{60}$}
                 calculated at experimental conditions: Essential role
                 of the relativity, dynamics, and explicit solvent",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "22",
  pages =        "1890--1898",
  day =          "15",
  month =        aug,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23334",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:32:16 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 May 2013",
}

@Article{Lin:2013:IVS,
  author =       "Zhixiong Lin and Wilfred F. van Gunsteren",
  title =        "Influence of variation of a side chain on the folding
                 equilibrium of a $ \beta $-peptide: Limitations of
                 one-step perturbation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "22",
  pages =        "1899--1906",
  day =          "15",
  month =        aug,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23331",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:32:16 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 May 2013",
}

@Article{Sahu:2013:BAS,
  author =       "Chandan Sahu and Kaushik Sen and Srimanta Pakhira and
                 Bhaskar Mondal and Abhijit K. Das",
  title =        "Binding affinity of substituted
                 ureido-benzenesulfonamide ligands to the carbonic
                 anhydrase receptor: a theoretical study of enzyme
                 inhibition",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "22",
  pages =        "1907--1916",
  day =          "15",
  month =        aug,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23335",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:32:16 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 May 2013",
}

@Article{Nizovtsev:2013:ACH,
  author =       "Anton S. Nizovtsev",
  title =        "Activation of {C--H} bond in methane by {Pd} atom from
                 the bonding evolution theory perspective",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "22",
  pages =        "1917--1924",
  day =          "15",
  month =        aug,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23345",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:32:16 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Jun 2013",
}

@Article{Dhingra:2013:HIH,
  author =       "Priyanka Dhingra and Bhyravabhotla Jayaram",
  title =        "A homology\slash ab initio hybrid algorithm for
                 sampling near-native protein conformations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "22",
  pages =        "1925--1936",
  day =          "15",
  month =        aug,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23339",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:32:16 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "3 Jun 2013",
}

@Article{Vancoillie:2013:PMP,
  author =       "Steven Vancoillie and Micka{\"e}l G. Delcey and Roland
                 Lindh and Victor Vysotskiy and Per-{\AA}ke Malmqvist
                 and Valera Veryazov",
  title =        "Parallelization of a multiconfigurational perturbation
                 theory",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "22",
  pages =        "1937--1948",
  day =          "15",
  month =        aug,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23342",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:32:16 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Jun 2013",
}

@Article{Li:2013:CDS,
  author =       "Chuan Li and Marharyta Petukh and Lin Li and Emil
                 Alexov",
  title =        "Continuous development of schemes for parallel
                 computing of the electrostatics in biological systems:
                 Implementation in {DelPhi}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "22",
  pages =        "1949--1960",
  day =          "15",
  month =        aug,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23340",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:32:16 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "3 Jun 2013",
}

@Article{Baldovi:2013:SNU,
  author =       "Jos{\'e} J. Baldov{\'\i} and Salvador Cardona-Serra
                 and Juan M. Clemente-Juan and Eugenio Coronado and
                 Alejandro Gaita-Ari{\~n}o and Andrew Palii",
  title =        "Software News and Updates: {SIMPRE}: a software
                 package to calculate crystal field parameters, energy
                 levels, and magnetic properties on mononuclear
                 lanthanoid complexes based on charge distributions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "22",
  pages =        "1961--1967",
  day =          "15",
  month =        aug,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23341",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:32:16 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "5 Jun 2013",
}

@Article{Anonymous:2013:CIVw,
  author =       "Anonymous",
  title =        "Cover Image, Volume 34, Issue 23",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "23",
  pages =        "i--ii",
  day =          "5",
  month =        sep,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23392",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:32:22 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 Jul 2013",
}

@Article{Anonymous:2013:CIIw,
  author =       "Anonymous",
  title =        "Cover Image: Inside Cover, Volume 34, Issue 23",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "23",
  pages =        "iii--iv",
  day =          "5",
  month =        sep,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23393",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:32:22 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 Jul 2013",
}

@Article{Harano:2013:MAA,
  author =       "Yuichi Harano and Roland Roth and Shuntaro Chiba",
  title =        "A morphometric approach for the accurate solvation
                 thermodynamics of proteins and ligands",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "23",
  pages =        "1969--1974",
  day =          "5",
  month =        sep,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23348",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:32:22 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "18 Jun 2013",
}

@Article{Gotz:2013:PDF,
  author =       "Daniel A. G{\"o}tz and Rolf Sch{\"a}fer and Peter
                 Schwerdtfeger",
  title =        "The performance of density functional and
                 wavefunction-based methods for {$2$D} and {$3$D}
                 structures of {Au$_{10}$}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "23",
  pages =        "1975--1981",
  day =          "5",
  month =        sep,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23338",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:32:22 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "29 May 2013",
}

@Article{Yamada:2013:FPR,
  author =       "Takahiro Yamada and Donald K. Phelps and Adri C. T.
                 van Duin",
  title =        "First principle and {ReaxFF} molecular dynamics
                 investigations of formaldehyde dissociation on
                 {Fe(100)} surface",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "23",
  pages =        "1982--1996",
  day =          "5",
  month =        sep,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23320",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:32:22 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "26 Jun 2013",
}

@Article{Ren:2013:EEG,
  author =       "Yi Ren and Xi-Guang Wei and Si-Jia Ren and Kai-Chung
                 Lau and Ning-Bew Wong and Wai-Kee Li",
  title =        "The $ \alpha $-effect exhibited in gas-phase
                 {S$_N$2@N} and {S$_N$2@C} reactions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "23",
  pages =        "1997--2005",
  day =          "5",
  month =        sep,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23356",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:32:22 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 Jun 2013",
}

@Article{Baranowska-Laczkowska:2013:OBS,
  author =       "Angelika Baranowska-{\L}{\k{a}}czkowska and Krzysztof
                 Z. {\L}{\k{a}}czkowski",
  title =        "The {ORP} basis set designed for optical rotation
                 calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "23",
  pages =        "2006--2013",
  day =          "5",
  month =        sep,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23347",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:32:22 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "5 Jun 2013",
}

@Article{Mitin:2013:PFM,
  author =       "Alexander V. Mitin",
  title =        "Polarization functions for the modified {m6-31G} basis
                 sets for atoms {Ga} through {Kr}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "23",
  pages =        "2014--2019",
  day =          "5",
  month =        sep,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23353",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:32:22 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "18 Jun 2013",
}

@Article{Rey-Villaverde:2013:HAT,
  author =       "Ringo Rey-Villaverde and Hubert Cybulski and Jes{\'u}s
                 R. Flores and Berta Fern{\'a}ndez",
  title =        "A high-accuracy theoretical study of the {CH$_n$P}
                 systems $ n = 1 $--$3$",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "23",
  pages =        "2020--2031",
  day =          "5",
  month =        sep,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23357",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:32:22 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "26 Jun 2013",
}

@Article{Du:2013:PEF,
  author =       "Likai Du and Jun Gao and Fuzhen Bi and Lili Wang and
                 Chengbu Liu",
  title =        "A polarizable ellipsoidal force field for halogen
                 bonds",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "23",
  pages =        "2032--2040",
  day =          "5",
  month =        sep,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23362",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:32:22 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "26 Jun 2013",
}

@Article{Suarez:2013:SNU,
  author =       "Ernesto Su{\'a}rez and Natalia D{\'\i}az and Jefferson
                 M{\'e}ndez and Dimas Su{\'a}rez",
  title =        "Software News and Updates: {CENCALC}: a computational
                 tool for conformational entropy calculations from
                 molecular simulations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "23",
  pages =        "2041--2054",
  day =          "5",
  month =        sep,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23350",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:32:22 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "8 Jun 2013",
}

@Article{Anonymous:2013:CIVx,
  author =       "Anonymous",
  title =        "Cover Image, Volume 34, Issue 24",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "24",
  pages =        "i--ii",
  day =          "15",
  month =        sep,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23406",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:32:30 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "5 Aug 2013",
}

@Article{Anonymous:2013:CIIx,
  author =       "Anonymous",
  title =        "Cover Image: Inside Cover, Volume 34, Issue 24",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "24",
  pages =        "iii--iv",
  day =          "15",
  month =        sep,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23407",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:32:30 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "5 Aug 2013",
}

@Article{Hao:2013:CGB,
  author =       "Ge-Fei Hao and Sheng-Gang Yang and Guang-Fu Yang and
                 Chang-Guo Zhan",
  title =        "Computational gibberellin-binding channel discovery
                 unraveling the unexpected perception mechanism of
                 hormone signal by gibberellin receptor",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "24",
  pages =        "2055--2064",
  day =          "15",
  month =        sep,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23355",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:32:30 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "14 Jun 2013",
}

@Article{Tu:2013:PFE,
  author =       "Bin Tu and Minxin Chen and Yan Xie and Linbo Zhang and
                 Bob Eisenberg and Benzhuo Lu",
  title =        "A parallel finite element simulator for ion transport
                 through three-dimensional ion channel systems",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "24",
  pages =        "2065--2078",
  day =          "15",
  month =        sep,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23329",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:32:30 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "5 Jun 2013",
}

@Article{Sousa:2013:CAP,
  author =       "S{\'e}rgio F. Sousa and Gaspar R. P. Pinto and
                 Ant{\'o}nio J. M. Ribeiro and Jo{\~a}o T. S. Coimbra
                 and Pedro A. Fernandes and Maria Jo{\~a}o Ramos",
  title =        "Comparative analysis of the performance of commonly
                 available density functionals in the determination of
                 geometrical parameters for copper complexes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "24",
  pages =        "2079--2090",
  day =          "15",
  month =        sep,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23349",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:32:30 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "25 Jun 2013",
}

@Article{Dardouri:2013:IDE,
  author =       "Riadh Dardouri and H{\'e}la Habli and Brahim Oujia and
                 Florent Xavier Gad{\'e}a",
  title =        "{Ab Initio Diabatic} energies and dipole moments of
                 the electronic states of {RbLi} molecule",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "24",
  pages =        "2091--2099",
  day =          "15",
  month =        sep,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23363",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:32:30 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "26 Jun 2013",
}

@Article{Feng:2013:MGM,
  author =       "Xin Feng and Kelin Xia and Zhan Chen and Yiying Tong
                 and Guo-Wei Wei",
  title =        "Multiscale geometric modeling of macromolecules {II}:
                 {Lagrangian} representation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "24",
  pages =        "2100--2120",
  day =          "15",
  month =        sep,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23364",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:32:30 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "29 Jun 2013",
}

@Article{Gramatica:2013:SNU,
  author =       "Paola Gramatica and Nicola Chirico and Ester Papa and
                 Stefano Cassani and Simona Kovarich",
  title =        "Software News and Updates: {QSARINS}: a new software
                 for the development, analysis, and validation of {QSAR
                 MLR} models",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "24",
  pages =        "2121--2132",
  day =          "15",
  month =        sep,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23361",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:32:30 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "21 Jun 2013",
}

@Article{Adhikari:2013:EST,
  author =       "Kalipada Adhikari and Sudip Chattopadhyay and Barin
                 Kumar De and Amitava Sharma and Ranendu Kumar Nath and
                 Dhiman Sinha",
  title =        "Erratum: {Search of truncation of $ (N - 1) $ electron
                 basis containing full connected triple excitations in
                 computing main and satellite ionization potentials via
                 Fock space coupled cluster approach}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "24",
  pages =        "2133--2133",
  day =          "15",
  month =        sep,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23360",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:32:30 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  note =         "See \cite{Adhikari:2013:STE}.",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "26 Jun 2013",
}

@Article{Glendening:2013:ENN,
  author =       "Eric D. Glendening and Clark R. Landis and Frank
                 Weinhold",
  title =        "Erratum: {NBO 6.0}: {Natural} bond orbital analysis
                 program",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "24",
  pages =        "2134--2134",
  day =          "15",
  month =        sep,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23366",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:32:30 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  note =         "See \cite{Glendening:2013:SNU}.",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "26 Jun 2013",
}

@Article{Anonymous:2013:CIVy,
  author =       "Anonymous",
  title =        "Cover Image, Volume 34, Issue 25",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "25",
  pages =        "i--ii",
  day =          "30",
  month =        sep,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23425",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:32:36 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 Aug 2013",
}

@Article{Anonymous:2013:CIIy,
  author =       "Anonymous",
  title =        "Cover Image: Inside Cover, Volume 34, Issue 25",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "25",
  pages =        "iii--iv",
  day =          "30",
  month =        sep,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23426",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:32:36 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 Aug 2013",
}

@Article{Huang:2013:CAA,
  author =       "Jing Huang and Alexander D. {MacKerell Jr.}",
  title =        "{CHARMM36} all-atom additive protein force field:
                 {Validation} based on comparison to {NMR} data",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "25",
  pages =        "2135--2145",
  day =          "30",
  month =        sep,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23354",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:32:36 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "6 Jul 2013",
}

@Article{Rice:2013:EED,
  author =       "Betsy M. Rice and Edward F. C. Byrd",
  title =        "Evaluation of electrostatic descriptors for predicting
                 crystalline density",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "25",
  pages =        "2146--2151",
  day =          "30",
  month =        sep,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23369",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:32:36 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "29 Jun 2013",
}

@Article{Yamamoto:2013:TPM,
  author =       "Shigeki Yamamoto and Petr Bou{\v{r}}",
  title =        "Transition polarizability model of induced resonance
                 {Raman} optical activity",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "25",
  pages =        "2152--2158",
  day =          "30",
  month =        sep,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23370",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:32:36 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "4 Jul 2013",
}

@Article{Boateng:2013:CTC,
  author =       "Henry A. Boateng and Robert Krasny",
  title =        "Comparison of treecodes for computing electrostatic
                 potentials in charged particle systems with disjoint
                 targets and sources",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "25",
  pages =        "2159--2167",
  day =          "30",
  month =        sep,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23371",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:32:36 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "5 Jul 2013",
}

@Article{Hill:2013:ABS,
  author =       "J. Grant Hill",
  title =        "Auxiliary basis sets for density-fitting second-order
                 {M{\o}ller--Plesset} perturbation theory: {Weighted}
                 core-valence correlation consistent basis sets for the
                 $ 4 d $ elements {Y--Pd}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "25",
  pages =        "2168--2177",
  day =          "30",
  month =        sep,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23372",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:32:36 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "5 Jul 2013",
}

@Article{Larsson:2013:GOP,
  author =       "Henrik R. Larsson and Adri C. T. van Duin and Bernd
                 Hartke",
  title =        "Global optimization of parameters in the reactive
                 force field {ReaxFF} for {SiOH}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "25",
  pages =        "2178--2189",
  day =          "30",
  month =        sep,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23382",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:32:36 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "15 Jul 2013",
}

@Article{Bachega:2013:SNU,
  author =       "Jos{\'e} Fernando R. Bachega and Lu{\'\i}s Fernando S.
                 M. Timmers and Lucas Assirati and Leonardo R. Bachega
                 and Martin J. Field and Troy Wymore",
  title =        "Software News and Updates: {GTKDynamo}: {A PyMOL}
                 plug-in for {QC\slash MM} hybrid potential
                 simulations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "25",
  pages =        "2190--2196",
  day =          "30",
  month =        sep,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23346",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:32:36 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 Jun 2013",
}

@Article{Zhu:2013:SNU,
  author =       "You-Liang Zhu and Hong Liu and Zhan-Wei Li and Hu-Jun
                 Qian and Giuseppe Milano and Zhong-Yuan Lu",
  title =        "Software News and Updates: {GALAMOST}:
                 {GPU}-accelerated large-scale molecular simulation
                 toolkit",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "25",
  pages =        "2197--2211",
  day =          "30",
  month =        sep,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23365",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:32:36 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "27 Jun 2013",
}

@Article{Ellingson:2013:SNU,
  author =       "Sally R. Ellingson and Jeremy C. Smith and Jerome
                 Baudry",
  title =        "Software News and Updates: {VinaMPI}: {Facilitating}
                 multiple receptor high-throughput virtual docking on
                 high-performance computers",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "25",
  pages =        "2212--2221",
  day =          "30",
  month =        sep,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23367",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:32:36 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 https://www.math.utah.edu/pub/tex/bib/pvm.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "29 Jun 2013",
}

@Article{Anonymous:2013:CIVz,
  author =       "Anonymous",
  title =        "Cover Image, Volume 34, Issue 26",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "26",
  pages =        "i--ii",
  day =          "5",
  month =        oct,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23431",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:32:43 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "12 Sep 2013",
}

@Article{Anonymous:2013:CIIz,
  author =       "Anonymous",
  title =        "Cover Image: Inside Cover, Volume 34, Issue 26",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "26",
  pages =        "iii--iv",
  day =          "5",
  month =        oct,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23432",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:32:43 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "12 Sep 2013",
}

@Article{Yang:2013:DCS,
  author =       "Tao Yang and Xiang Zhao and Shigeru Nagase",
  title =        "1,3-Dipolar cycloadditions of {Stone--Wales} defective
                 single-walled carbon nanotubes: a theoretical study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "26",
  pages =        "2223--2232",
  day =          "5",
  month =        oct,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23368",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:32:43 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "6 Jul 2013",
}

@Article{Kim:2013:PEO,
  author =       "Hyungjun Kim and Joungwon Park and Yoon Sup Lee",
  title =        "A protocol to evaluate one electron redox potential
                 for iron complexes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "26",
  pages =        "2233--2241",
  day =          "5",
  month =        oct,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23380",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:32:43 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 Jul 2013",
}

@Article{Bomble:2013:BAP,
  author =       "Laetitia Bomble and Stephan N. Steinmann and Nancy
                 Perez-Peralta and Gabriel Merino and Clemence
                 Corminboeuf",
  title =        "Bonding analysis of planar hypercoordinate atoms via
                 the generalized {BLW-LOL}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "26",
  pages =        "2242--2248",
  day =          "5",
  month =        oct,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23383",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:32:43 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "29 Jul 2013",
}

@Article{Anthopoulos:2013:GAM,
  author =       "Athanasios Anthopoulos and Ian Grimstead and Andrea
                 Brancale",
  title =        "{GPU}-accelerated molecular mechanics computations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "26",
  pages =        "2249--2260",
  day =          "5",
  month =        oct,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23384",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:32:43 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "17 Jul 2013",
}

@Article{Stachowicz:2013:BDM,
  author =       "Anna Stachowicz and Jacek Korchowiec",
  title =        "Bond detectors for molecular dynamics simulations,
                 {Part I}: {Hydrogen} bonds",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "26",
  pages =        "2261--2269",
  day =          "5",
  month =        oct,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23385",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:32:43 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 Jul 2013",
}

@Article{Kalyaanamoorthy:2013:LRM,
  author =       "Subha Kalyaanamoorthy and Yi-Ping Phoebe Chen",
  title =        "Ligand release mechanisms and channels in histone
                 deacetylases",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "26",
  pages =        "2270--2283",
  day =          "5",
  month =        oct,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23390",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:32:43 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "27 Jul 2013",
}

@Article{Kaliman:2013:SNU,
  author =       "Ilya A. Kaliman and Lyudmila V. Slipchenko",
  title =        "Software News and Updates: {LIBEFP}: a new parallel
                 implementation of the effective fragment potential
                 method as a portable software library",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "26",
  pages =        "2284--2292",
  day =          "5",
  month =        oct,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23375",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:32:43 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "15 Jul 2013",
}

@Article{Epifanovsky:2013:SNU,
  author =       "Evgeny Epifanovsky and Michael Wormit and Tomasz
                 Ku{\'s} and Arie Landau and Dmitry Zuev and Kirill
                 Khistyaev and Prashant Manohar and Ilya Kaliman and
                 Andreas Dreuw and Anna I. Krylov",
  title =        "Software News and Updates: New implementation of
                 high-level correlated methods using a general block
                 tensor library for high-performance electronic
                 structure calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "26",
  pages =        "2293--2309",
  day =          "5",
  month =        oct,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23377",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:32:43 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "10 Jul 2013",
}

@Article{Koukos:2013:SNU,
  author =       "Panagiotis I. Koukos and Nicholas M. Glykos",
  title =        "Software News and Updates: {Grcarma}: a fully
                 automated task-oriented interface for the analysis of
                 molecular dynamics trajectories",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "26",
  pages =        "2310--2312",
  day =          "5",
  month =        oct,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23381",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:32:43 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "15 Jul 2013",
}

@Article{Anonymous:2013:CIVba,
  author =       "Anonymous",
  title =        "Cover Image, Volume 34, Issue 27",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "27",
  pages =        "i--ii",
  day =          "15",
  month =        oct,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23439",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:32:50 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 Sep 2013",
}

@Article{Anonymous:2013:CIIba,
  author =       "Anonymous",
  title =        "Cover Image: Inside Cover, Volume 34, Issue 27",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "27",
  pages =        "iii--iv",
  day =          "15",
  month =        oct,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23440",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:32:50 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 Sep 2013",
}

@Article{Burger:2013:EOV,
  author =       "Steven K. Burger and G. Andr{\'e}s Cisneros",
  title =        "Efficient optimization of {van der Waals} parameters
                 from bulk properties",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "27",
  pages =        "2313--2319",
  day =          "15",
  month =        oct,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23376",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:32:50 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "5 Jul 2013",
}

@Article{Deringer:2013:ISH,
  author =       "Volker L. Deringer and Marck Lumeij and Ralf P.
                 Stoffel and Richard Dronskowski",
  title =        "Ab initio study of the high-temperature phase
                 transition in crystalline {GeO$_2$}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "27",
  pages =        "2320--2326",
  day =          "15",
  month =        oct,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23387",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:32:50 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 Jul 2013",
}

@Article{Kozuch:2013:SCS,
  author =       "Sebastian Kozuch and Jan M. L. Martin",
  title =        "Spin-component-scaled double hybrids: an extensive
                 search for the best fifth-rung functionals blending
                 {DFT} and perturbation theory",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "27",
  pages =        "2327--2344",
  day =          "15",
  month =        oct,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23391",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:32:50 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "26 Aug 2013",
}

@Article{Inui:2013:FFM,
  author =       "Tomoya Inui and Yasuteru Shigeta and Katsuki Okuno and
                 Takeshi Baba and Ryohei Kishi and Masayoshi Nakano",
  title =        "Finite-field method with unbiased polarizable
                 continuum model for evaluation of the second
                 hyperpolarizability of an open-shell singlet molecule
                 in solvents",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "27",
  pages =        "2345--2352",
  day =          "15",
  month =        oct,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23395",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:32:50 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Aug 2013",
}

@Article{Kar:2013:LRCb,
  author =       "Rahul Kar and Jong-Won Song and Takeshi Sato and
                 Kimihiko Hirao",
  title =        "Long-range corrected density functionals combined with
                 local response dispersion: a promising method for weak
                 interactions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "27",
  pages =        "2353--2359",
  day =          "15",
  month =        oct,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23396",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:32:50 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Aug 2013",
}

@Article{Velez-Vega:2013:ODC,
  author =       "Camilo Velez-Vega and Michael K. Gilson",
  title =        "Overcoming dissipation in the calculation of standard
                 binding free energies by ligand extraction",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "27",
  pages =        "2360--2371",
  day =          "15",
  month =        oct,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23398",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:32:50 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "26 Aug 2013",
}

@Article{Teodoro:2013:ARA,
  author =       "Tiago Quevedo Teodoro and Roberto Luiz Andrade
                 Haiduke",
  title =        "Accurate relativistic adapted {Gaussian} basis sets for
                 francium through ununoctium without variational
                 prolapse and to be used with both uniform sphere and
                 {Gaussian} nucleus models",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "27",
  pages =        "2372--2379",
  day =          "15",
  month =        oct,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23400",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:32:50 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "2 Aug 2013",
}

@Article{Jin:2013:CPR,
  author =       "Yingdi Jin and Erin R. Johnson and Xiangqian Hu and
                 Weitao Yang and Hao Hu",
  title =        "Contributions of {Pauli} repulsions to the energetics
                 and physical properties computed in {QM\slash MM}
                 methods",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "27",
  pages =        "2380--2388",
  day =          "15",
  month =        oct,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23401",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:32:50 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "6 Aug 2013",
}

@Article{Liao:2013:CQO,
  author =       "Rong-Zhen Liao and Walter Thiel",
  title =        "Convergence in the {QM}-only and {QM\slash MM}
                 modeling of enzymatic reactions: a case study for
                 acetylene hydratase",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "27",
  pages =        "2389--2397",
  day =          "15",
  month =        oct,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23403",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:32:50 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Aug 2013",
}

@Article{Su:2013:EAD,
  author =       "Neil Qiang Su and Igor Ying Zhang and Xin Xu",
  title =        "Erratum: Analytic derivatives for the {XYG3} type of
                 doubly hybrid density functionals: Theory,
                 implementation, and assessment",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "27",
  pages =        "2398--2399",
  day =          "15",
  month =        oct,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23394",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:32:50 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  note =         "See \cite{Su:2013:ADX}.",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "29 Jul 2013",
}

@Article{Chen:2013:EPR,
  author =       "M. E. Chen and W. Yang",
  title =        "Erratum: {On-the-path random walk sampling for
                 efficient optimization of minimum free energy path}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "27",
  pages =        "2400--2400",
  day =          "15",
  month =        oct,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23411",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:32:50 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  note =         "See \cite{Chen:2009:PRW}.",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "14 Aug 2013",
}

@Article{Swart:2013:CII,
  author =       "M. Swart and M. Sol{\`a} and F. M. Bickelhaupt",
  title =        "Corrigendum: {Inter}- and intramolecular dispersion
                 interactions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "27",
  pages =        "2401--2402",
  day =          "15",
  month =        oct,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23386",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:32:50 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  note =         "See \cite{Swart:2011:IID}.",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 Jul 2013",
}

@Article{Anonymous:2013:CIVbb,
  author =       "Anonymous",
  title =        "Cover Image, Volume 34, Issue 28",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "28",
  pages =        "i--ii",
  day =          "30",
  month =        oct,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23441",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:32:56 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 Sep 2013",
}

@Article{Anonymous:2013:CIIbb,
  author =       "Anonymous",
  title =        "Cover Image: Inside Cover, Volume 34, Issue 28",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "28",
  pages =        "iii--iv",
  day =          "30",
  month =        oct,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23442",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:32:56 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 Sep 2013",
}

@Article{Daido:2013:NQE,
  author =       "Masashi Daido and Yukio Kawashima and Masanori
                 Tachikawa",
  title =        "Nuclear quantum effect and temperature dependency on
                 the hydrogen-bonded structure of base pairs",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "28",
  pages =        "2403--2411",
  day =          "30",
  month =        oct,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23399",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:32:56 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "5 Aug 2013",
}

@Article{Jung:2013:ELT,
  author =       "Jaewoon Jung and Takaharu Mori and Yuji Sugita",
  title =        "Efficient lookup table using a linear function of
                 inverse distance squared",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "28",
  pages =        "2412--2420",
  day =          "30",
  month =        oct,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23404",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:32:56 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "12 Aug 2013",
}

@Article{Bultinck:2013:BFI,
  author =       "Patrick Bultinck and Sofie {Van Damme} and Andr{\'e}s
                 Cedillo",
  title =        "Bond {Fukui} indices: Comparison of frozen molecular
                 orbital and finite differences through {Mulliken}
                 populations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "28",
  pages =        "2421--2429",
  day =          "30",
  month =        oct,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23405",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:32:56 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "12 Aug 2013",
}

@Article{Galano:2013:CMA,
  author =       "Annia Galano and Juan Ra{\'u}l Alvarez-Idaboy",
  title =        "A computational methodology for accurate predictions
                 of rate constants in solution: {Application} to the
                 assessment of primary antioxidant activity",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "28",
  pages =        "2430--2445",
  day =          "30",
  month =        oct,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23409",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:32:56 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "13 Aug 2013",
}

@Article{Wilkinson:2013:POG,
  author =       "Karl Wilkinson and Chris-Kriton Skylaris",
  title =        "Porting {ONETEP} to graphical processing unit-based
                 coprocessors. 1. {FFT} box operations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "28",
  pages =        "2446--2459",
  day =          "30",
  month =        oct,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23410",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:32:56 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "26 Aug 2013",
}

@Article{Hernandez-Rodriguez:2013:EDD,
  author =       "Erix Wiliam Hern{\'a}ndez-Rodr{\'\i}guez and Ana
                 Lilian Montero-Alejo and Rafael L{\'o}pez and Elsa
                 S{\'a}nchez-Garc{\'\i}a and Luis Alberto
                 Montero-Cabrera and Jos{\'e} Manuel Garc{\'\i}a de la
                 Vega",
  title =        "Electron density deformations provide new insights
                 into the spectral shift of rhodopsins",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "28",
  pages =        "2460--2471",
  day =          "30",
  month =        oct,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23414",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:32:56 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "26 Aug 2013",
}

@Article{Simonson:2013:CPD,
  author =       "Thomas Simonson and Thomas Gaillard and David Mignon
                 and Marcel Schmidt am Busch and Anne Lopes and Najette
                 Amara and Savvas Polydorides and Audrey Sedano and
                 Karen Druart and Georgios Archontis",
  title =        "Computational protein design: the {Proteus} software
                 and selected applications",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "28",
  pages =        "2472--2484",
  day =          "30",
  month =        oct,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23418",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:32:56 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "26 Aug 2013",
}

@Article{Will:2013:SNU,
  author =       "Thorsten Will and Michael C. Hutter and Johann Jauch
                 and Volkhard Helms",
  title =        "Software News and Updates: Batch tautomer generation
                 with {MolTPC}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "28",
  pages =        "2485--2492",
  day =          "30",
  month =        oct,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23397",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:32:56 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "2 Aug 2013",
}

@Article{Anonymous:2013:CIVbc,
  author =       "Anonymous",
  title =        "Cover Image, Volume 34, Issue 29",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "29",
  pages =        "i--ii",
  day =          "5",
  month =        nov,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23451",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:33:00 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 Sep 2013",
}

@Article{Anonymous:2013:CIIbc,
  author =       "Anonymous",
  title =        "Cover Image: Inside Cover, Volume 34, Issue 29",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "29",
  pages =        "iii--iv",
  day =          "5",
  month =        nov,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23452",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:33:00 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 Sep 2013",
}

@Article{Itoh:2013:HRP,
  author =       "Satoru G. Itoh and Hisashi Okumura",
  title =        "{Hamiltonian} replica-permutation method and its
                 applications to an alanine dipeptide and amyloid-$
                 \beta $ (29--42) peptides",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "29",
  pages =        "2493--2497",
  day =          "5",
  month =        nov,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23402",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:33:00 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Aug 2013",
}

@Article{Ehara:2013:CII,
  author =       "Masahiro Ehara and Ryoichi Fukuda and Carlo Adamo and
                 Ilaria Ciofini",
  title =        "Chemically intuitive indices for charge-transfer
                 excitation based on {SAC-CI} and {TD-DFT}
                 calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "29",
  pages =        "2498--2501",
  day =          "5",
  month =        nov,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23423",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:33:00 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "26 Aug 2013",
}

@Article{Campana:2013:TMP,
  author =       "Carlos Campa{\~n}{\'a} and Ronald E. Miller",
  title =        "Transiting the molecular potential energy surface
                 along low energy pathways: {The TRREAT} algorithm",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "29",
  pages =        "2502--2513",
  day =          "5",
  month =        nov,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23408",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:33:00 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "5 Sep 2013",
}

@Article{Randic:2013:CVMb,
  author =       "Milan Randi{\'c} and Marjana Novi{\v{c}} and Marjan
                 Vra{\v{c}}ko and Dejan Plav{\v{s}}i{\'c}",
  title =        "On the centrality of vertices of molecular graphs",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "29",
  pages =        "2514--2523",
  day =          "5",
  month =        nov,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23413",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:33:00 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 Aug 2013",
}

@Article{Xu:2013:CPS,
  author =       "Liang Xu and Xiaojuan Wang and Shengsheng Shan and
                 Xicheng Wang",
  title =        "Characterization of the polymorphic states of
                 {copper(II)-bound A$ \beta $ (1-16)} peptides by
                 computational simulations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "29",
  pages =        "2524--2536",
  day =          "5",
  month =        nov,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23416",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:33:00 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "27 Aug 2013",
}

@Article{Mo:2013:DSE,
  author =       "Otilia M{\'o} and Al Mokhtar Lamsabhi and Manuel
                 Y{\'a}{\~n}ez and Gavin S. Heverly-Coulson and Russell
                 J. Boyd",
  title =        "Dramatic substituent effects on the mechanisms of
                 nucleophilic attack on {Se---S} bridges",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "29",
  pages =        "2537--2547",
  day =          "5",
  month =        nov,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23417",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:33:00 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "26 Aug 2013",
}

@Article{Rogan:2013:SFM,
  author =       "Jos{\'e} Rogan and Alejandro Varas and Juan Alejandro
                 Valdivia and Miguel Kiwi",
  title =        "A strategy to find minimal energy nanocluster
                 structures",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "29",
  pages =        "2548--2556",
  day =          "5",
  month =        nov,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23419",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:33:00 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "26 Aug 2013",
}

@Article{Maintz:2013:APP,
  author =       "Stefan Maintz and Volker L. Deringer and Andrei L.
                 Tchougr{\'e}eff and Richard Dronskowski",
  title =        "Analytic projection from plane-wave and {PAW}
                 wavefunctions and application to chemical-bonding
                 analysis in solids",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "29",
  pages =        "2557--2567",
  day =          "5",
  month =        nov,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23424",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:33:00 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "10 Sep 2013",
}

@Article{Tanaka:2013:ORM,
  author =       "Masato Tanaka and Michio Katouda and Shigeru Nagase",
  title =        "Optimization of {RI-MP2 Auxiliary Basis Functions} for
                 {6-31G**} and {6-311G**} Basis Sets for First-,
                 Second-, and Third-Row Elements",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "29",
  pages =        "2568--2575",
  day =          "5",
  month =        nov,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23430",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:33:00 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 Sep 2013",
}

@Article{Anonymous:2013:CIVbd,
  author =       "Anonymous",
  title =        "Cover Image, Volume 34, Issue 30",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "30",
  pages =        "i--ii",
  day =          "15",
  month =        nov,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23467",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:33:05 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "10 Oct 2013",
}

@Article{Anonymous:2013:CIVbe,
  author =       "Anonymous",
  title =        "Cover Image, Volume 34, Issue 30",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "30",
  pages =        "iii--iv",
  day =          "15",
  month =        nov,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23468",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:33:05 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "10 Oct 2013",
}

@Article{Brovarets:2013:AUC,
  author =       "Ol'ha O. Brovarets' and Dmytro M. Hovorun",
  title =        "Atomistic understanding of the {C$ \cdot $T}
                 mismatched {DNA} base pair tautomerization via the
                 {DPT}: {QM} and {QTAIM} computational approaches",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "30",
  pages =        "2577--2590",
  day =          "15",
  month =        nov,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23412",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:33:05 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "16 Aug 2013",
}

@Article{Addicoat:2013:SSD,
  author =       "Matthew A. Addicoat and Syou Fukuoka and Alister J.
                 Page and Stephan Irle",
  title =        "Stochastic structure determination for
                 conformationally flexible heterogeneous molecular
                 clusters: {Application} to ionic liquids",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "30",
  pages =        "2591--2600",
  day =          "15",
  month =        nov,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23420",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:33:05 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "26 Aug 2013",
}

@Article{Kokubo:2013:TDR,
  author =       "Hironori Kokubo and Toshimasa Tanaka and Yuko
                 Okamoto",
  title =        "Two-dimensional replica-exchange method for predicting
                 protein--ligand binding structures",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "30",
  pages =        "2601--2614",
  day =          "15",
  month =        nov,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23427",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:33:05 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "4 Sep 2013",
}

@Article{Fomin:2013:MDS,
  author =       "Yu. D. Fomin",
  title =        "Molecular dynamics simulation of benzene in graphite
                 and amorphous carbon slit pores",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "30",
  pages =        "2615--2624",
  day =          "15",
  month =        nov,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23429",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:33:05 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "4 Sep 2013",
}

@Article{Robinson:2013:SMB,
  author =       "David Robinson",
  title =        "Splitting multiple bonds: a comparison of
                 methodologies on the accuracy of bond dissociation
                 energies",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "30",
  pages =        "2625--2634",
  day =          "15",
  month =        nov,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23433",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:33:05 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "13 Sep 2013",
}

@Article{Borkar:2013:HBC,
  author =       "Mahesh R. Borkar and Raghuvir R. S. Pissurlenkar and
                 Evans C. Coutinho",
  title =        "{HomoSAR}: {Bridging} comparative protein modeling
                 with quantitative structural activity relationship to
                 design new peptides",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "30",
  pages =        "2635--2646",
  day =          "15",
  month =        nov,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23436",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:33:05 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "18 Sep 2013",
}

@Article{Shin:2013:GPL,
  author =       "Woong-Hee Shin and Jae-Kwan Kim and Deok-Soo Kim and
                 Chaok Seok",
  title =        "{GalaxyDock2}: Protein--ligand docking using
                 beta-complex and global optimization",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "30",
  pages =        "2647--2656",
  day =          "15",
  month =        nov,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23438",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:33:05 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 Sep 2013",
}

@Article{Vysotskiy:2013:SNU,
  author =       "Victor P. Vysotskiy and Jonas Bostr{\"o}m and Valera
                 Veryazov",
  title =        "Software News and Updates: a new module for
                 constrained multi-fragment geometry optimization in
                 internal coordinates implemented in the {MOLCAS}
                 package",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "30",
  pages =        "2657--2665",
  day =          "15",
  month =        nov,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23428",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:33:05 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "4 Sep 2013",
}

@Article{Anonymous:2013:CIVbf,
  author =       "Anonymous",
  title =        "Cover Image, Volume 34, Issue 31",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "31",
  pages =        "i--ii",
  day =          "5",
  month =        dec,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23479",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:33:09 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 Oct 2013",
}

@Article{Anonymous:2013:CIIbd,
  author =       "Anonymous",
  title =        "Cover Image: Inside Cover, Volume 34, Issue 31",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "31",
  pages =        "iii--iv",
  day =          "5",
  month =        dec,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23480",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:33:09 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 Oct 2013",
}

@Article{Pyykko:2013:REB,
  author =       "Pekka Pyykk{\"o}",
  title =        "The {RTAM} electronic bibliography, version 17.0, on
                 relativistic theory of atoms and molecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "31",
  pages =        "2667--2667",
  day =          "5",
  month =        dec,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23454",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:33:09 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "4 Oct 2013",
}

@Article{Pacifici:2013:HLI,
  author =       "Leonardo Pacifici and Marco Verdicchio and Noelia
                 Faginas Lago and Andrea Lombardi and Alessandro
                 Costantini",
  title =        "A high-level ab initio study of the {N$_2$ + N$_2$}
                 reaction channel",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "31",
  pages =        "2668--2676",
  day =          "5",
  month =        dec,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23415",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:33:09 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "26 Aug 2013",
}

@Article{Zeng:2013:FMS,
  author =       "Juan Zeng and Xiangyu Jia and John Z. H. Zhang and Ye
                 Mei",
  title =        "The {F130L} mutation in streptavidin reduces its
                 binding affinity to biotin through electronic
                 polarization effect",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "31",
  pages =        "2677--2686",
  day =          "5",
  month =        dec,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23421",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:33:09 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "2 Sep 2013",
}

@Article{Cendic:2013:MMC,
  author =       "Marina {\'C}endi{\'c} and Zoran D. Matovi{\'c} and
                 Robert J. Deeth",
  title =        "Molecular modeling for {Cu(II)-aminopolycarboxylate}
                 complexes: {Structures}, conformational energies, and
                 ligand binding affinities",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "31",
  pages =        "2687--2696",
  day =          "5",
  month =        dec,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23437",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:33:09 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "16 Sep 2013",
}

@Article{Lee:2013:IMD,
  author =       "Yung Ting Lee and Jyh Shing Lin",
  title =        "Ab {Initio} molecular dynamics study of ethylene
                 adsorption onto {Si(001)} surface: Short-time {Fourier}
                 transform analysis of structural coordinate
                 autocorrelation function",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "31",
  pages =        "2697--2706",
  day =          "5",
  month =        dec,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23434",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:33:09 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "16 Sep 2013",
}

@Article{Nickerson:2013:CCW,
  author =       "Stella Nickerson and Denzil S. Frost and Harrison
                 Phelan and Lenore L. Dai",
  title =        "Comparison of the capillary wave method and pressure
                 tensor route for calculation of interfacial tension in
                 molecular dynamics simulations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "31",
  pages =        "2707--2715",
  day =          "5",
  month =        dec,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23443",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:33:09 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "30 Sep 2013",
}

@Article{Neumann:2013:MDM,
  author =       "Tobias Neumann and Denis Danilov and Christian
                 Lennartz and Wolfgang Wenzel",
  title =        "Modeling disordered morphologies in organic
                 semiconductors",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "31",
  pages =        "2716--2725",
  day =          "5",
  month =        dec,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23445",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:33:09 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "30 Sep 2013",
}

@Article{Grigoryan:2013:AFE,
  author =       "Gevorg Grigoryan",
  title =        "Absolute free energies of biomolecules from
                 unperturbed ensembles",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "31",
  pages =        "2726--2741",
  day =          "5",
  month =        dec,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23448",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:33:09 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "16 Oct 2013",
}

@Article{Polydorides:2013:MCS,
  author =       "Savvas Polydorides and Thomas Simonson",
  title =        "{Monte Carlo} simulations of proteins at constant {pH}
                 with generalized {Born} solvent, flexible sidechains,
                 and an effective dielectric boundary",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "31",
  pages =        "2742--2756",
  day =          "5",
  month =        dec,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23450",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:33:09 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "5 Oct 2013",
}

@Article{Anonymous:2013:CIVbg,
  author =       "Anonymous",
  title =        "Cover Image, Volume 34, Issue 32",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "32",
  pages =        "i--ii",
  day =          "15",
  month =        dec,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23488",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:33:13 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "4 Nov 2013",
}

@Article{Anonymous:2013:CIIbe,
  author =       "Anonymous",
  title =        "Cover Image: Inside Cover, Volume 34, Issue 32",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "32",
  pages =        "iii--iv",
  day =          "15",
  month =        dec,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23489",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:33:13 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "4 Nov 2013",
}

@Article{Mayne:2013:RPS,
  author =       "Christopher G. Mayne and Jan Saam and Klaus Schulten
                 and Emad Tajkhorshid and James C. Gumbart",
  title =        "Rapid parameterization of small molecules using the
                 force field toolkit",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "32",
  pages =        "2757--2770",
  day =          "15",
  month =        dec,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23422",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:33:13 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "2 Sep 2013",
}

@Article{Schmidling:2013:NSB,
  author =       "David Schmidling",
  title =        "A new set of bending {T$_d$} symmetry coordinates for
                 {MX$_4$} molecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "32",
  pages =        "2771--2773",
  day =          "15",
  month =        dec,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23447",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:33:13 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "2 Oct 2013",
}

@Article{Hall:2013:EPS,
  author =       "Vincent Hall and Anthony Nash and Evor Hines and
                 Alison Rodger",
  title =        "Elucidating protein secondary structure with circular
                 dichroism and a neural network",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "32",
  pages =        "2774--2786",
  day =          "15",
  month =        dec,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23456",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:33:13 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "5 Oct 2013",
}

@Article{Imamura:2013:KED,
  author =       "Yutaka Imamura and Jun Suzuki and Hiromi Nakai",
  title =        "Kinetic energy decomposition scheme based on
                 information theory",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "32",
  pages =        "2787--2795",
  day =          "15",
  month =        dec,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23457",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:33:13 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "16 Oct 2013",
}

@Article{Lin:2013:RAG,
  author =       "Zhixiong Lin and Wilfred F. van Gunsteren",
  title =        "Refinement of the application of the {GROMOS 54A7}
                 force field to $ \beta $-peptides",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "32",
  pages =        "2796--2805",
  day =          "15",
  month =        dec,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23459",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:33:13 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Oct 2013",
}

@Article{Su:2013:CMS,
  author =       "Jen-Ping Su and Yung-Ting Lee and Shao-Yu Lu and Jyh
                 Shing Lin",
  title =        "Chemical mechanism of surface-enhanced {Raman}
                 scattering spectrum of pyridine adsorbed on {Ag}
                 cluster: Ab initio molecular dynamics approach",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "32",
  pages =        "2806--2815",
  day =          "15",
  month =        dec,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23464",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:33:13 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 Oct 2013",
}

@Article{Thellamurege:2013:SNU,
  author =       "Nandun M. Thellamurege and Dejun Si and Fengchao Cui
                 and Hongbo Zhu and Rui Lai and Hui Li",
  title =        "Software News and Updates: {QuanPol}: a full spectrum
                 and seamless {QM\slash MM} program",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "32",
  pages =        "2816--2833",
  day =          "15",
  month =        dec,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23435",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:33:13 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "30 Sep 2013",
}

@Article{Hischenhuber:2013:CDG,
  author =       "B. Hischenhuber and H. Havlicek and J. Todoric and S.
                 H{\"o}llrigl-Binder and W. Schreiner and B. Knapp",
  title =        "Corrigendum: Differential geometric analysis of
                 alterations in {MH$ \alpha $}-helices",
  journal =      j-J-COMPUT-CHEM,
  volume =       "34",
  number =       "32",
  pages =        "2834--2834",
  day =          "15",
  month =        dec,
  year =         "2013",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23453",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Nov 13 14:33:13 MST 2013",
  bibsource =    "http://www.interscience.wiley.com/jpages/0192-8651;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 http://www3.interscience.wiley.com/journalfinder.html",
  note =         "See \cite{Hischenhuber:2013:SNU}.",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "12 Oct 2013",
}

@Article{Anonymous:2014:CIVa,
  author =       "Anonymous",
  title =        "Cover Image, Volume 35, Issue 1",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "1",
  pages =        "i--ii",
  day =          "5",
  month =        jan,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23496",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Jan 28 05:59:22 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 Nov 2013",
}

@Article{Anonymous:2014:CIVb,
  author =       "Anonymous",
  title =        "Cover Image, Volume 35, Issue 1",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "1",
  pages =        "iii--iv",
  day =          "5",
  month =        jan,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23497",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Jan 28 05:59:22 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 Nov 2013",
}

@Article{Jesser:2014:GOB,
  author =       "Anton Jesser and Martin Rohrm{\"u}ller and Wolf Gero
                 Schmidt and Sonja Herres-Pawlis",
  title =        "Geometrical and optical benchmarking of copper
                 guanidine--quinoline complexes: Insights from {TD-DFT}
                 and many-body perturbation theory",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "1",
  pages =        "1--17",
  day =          "5",
  month =        jan,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23449",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Jan 28 05:59:22 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "2 Oct 2013",
}

@Article{Hofmann:2014:TFF,
  author =       "Franziska D. Hofmann and Michael Devereux and Andreas
                 Pfaltz and Markus Meuwly",
  title =        "Toward force fields for atomistic simulations of
                 iridium-containing complexes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "1",
  pages =        "18--29",
  day =          "5",
  month =        jan,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23460",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Jan 28 05:59:22 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 Oct 2013",
}

@Article{Fracchia:2014:MLQ,
  author =       "Francesco Fracchia and Claudia Filippi and Claudio
                 Amovilli",
  title =        "Multi-level quantum {Monte Carlo} wave functions for
                 complex reactions: the decomposition of {$ \alpha
                 $}-hydroxy-dimethylnitrosamine",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "1",
  pages =        "30--38",
  day =          "5",
  month =        jan,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23461",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Jan 28 05:59:22 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "21 Oct 2013",
}

@Article{Ikebe:2014:ALS,
  author =       "Jinzen Ikebe and Shun Sakuraba and Hidetoshi Kono",
  title =        "Adaptive lambda square dynamics simulation: an
                 efficient conformational sampling method for
                 biomolecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "1",
  pages =        "39--50",
  day =          "5",
  month =        jan,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23462",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Jan 28 05:59:22 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "26 Oct 2013",
}

@Article{Neogi:2014:SSA,
  author =       "Soumya Ganguly Neogi and Pinaki Chaudhury",
  title =        "Structural, spectroscopic aspects, and electronic
                 properties of {(TiO$_2$ )$_n$} clusters: a study based
                 on the use of natural algorithms in association with
                 quantum chemical methods",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "1",
  pages =        "51--61",
  day =          "5",
  month =        jan,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23465",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Jan 28 05:59:22 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "29 Oct 2013",
}

@Article{Yang:2014:IES,
  author =       "Pei-Kun Yang",
  title =        "Incorporating the excluded solvent volume and surface
                 charges for computing solvation free energy",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "1",
  pages =        "62--69",
  day =          "5",
  month =        jan,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23466",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Jan 28 05:59:22 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "15 Oct 2013",
}

@Article{Xu:2014:SMM,
  author =       "Zhijun Xu and Yang Yang and Ziqiu Wang and Donald
                 Mkhonto and Cheng Shang and Zhi-Pan Liu and Qiang Cui
                 and Nita Sahai",
  title =        "Small molecule-mediated control of hydroxyapatite
                 growth: {Free} energy calculations benchmarked to
                 density functional theory",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "1",
  pages =        "70--81",
  day =          "5",
  month =        jan,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23474",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Jan 28 05:59:22 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "28 Oct 2013",
}

@Article{Canneaux:2014:SNU,
  author =       "S{\'e}bastien Canneaux and Fr{\'e}d{\'e}ric Bohr and
                 Eric Henon",
  title =        "Software News and Updates: {KiSThelP}: a program to
                 predict thermodynamic properties and rate constants
                 from quantum chemistry results",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "1",
  pages =        "82--93",
  day =          "5",
  month =        jan,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23470",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Jan 28 05:59:22 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "4 Nov 2013",
}

@Article{Anonymous:2014:CIVc,
  author =       "Anonymous",
  title =        "Cover Image, Volume 35, Issue 2",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "2",
  pages =        "i--ii",
  day =          "15",
  month =        jan,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23511",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Jan 28 05:59:26 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "8 Dec 2013",
}

@Article{Anonymous:2014:CIVd,
  author =       "Anonymous",
  title =        "Cover Image, Volume 35, Issue 2",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "2",
  pages =        "iii--iv",
  day =          "15",
  month =        jan,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23512",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Jan 28 05:59:26 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "8 Dec 2013",
}

@Article{Gotz:2014:EIQ,
  author =       "Andreas W. G{\"o}tz and Matthew A. Clark and Ross C.
                 Walker",
  title =        "An extensible interface for {QM\slash MM} molecular
                 dynamics simulations with {AMBER}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "2",
  pages =        "95--108",
  day =          "15",
  month =        jan,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23444",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Jan 28 05:59:26 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "9 Oct 2013",
}

@Article{Zhou:2014:PCR,
  author =       "Panwang Zhou and Jianyong Liu and Keli Han and
                 Guozhong He",
  title =        "The photoisomerization of 11-cis-retinal protonated
                 {Schiff} base in gas phase: Insight from spin-flip
                 density functional theory",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "2",
  pages =        "109--120",
  day =          "15",
  month =        jan,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23463",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Jan 28 05:59:26 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 Nov 2013",
}

@Article{Chen:2014:NSE,
  author =       "Feiwu Chen and Zhihui Fan",
  title =        "A new size extensive multireference perturbation
                 theory",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "2",
  pages =        "121--129",
  day =          "15",
  month =        jan,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23471",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Jan 28 05:59:26 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Nov 2013",
}

@Article{Cailliez:2014:CFM,
  author =       "Fabien Cailliez and Arnaud Bourasseau and Pascal
                 Pernot",
  title =        "Calibration of forcefields for molecular simulation:
                 {Sequential} design of computer experiments for
                 building cost-efficient kriging metamodels",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "2",
  pages =        "130--149",
  day =          "15",
  month =        jan,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23475",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Jan 28 05:59:26 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "25 Oct 2013",
}

@Article{Ostermeir:2014:HRE,
  author =       "Katja Ostermeir and Martin Zacharias",
  title =        "{Hamiltonian} replica-exchange simulations with
                 adaptive biasing of peptide backbone and side chain
                 dihedral angles",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "2",
  pages =        "150--158",
  day =          "15",
  month =        jan,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23476",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Jan 28 05:59:26 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "31 Oct 2013",
}

@Article{Jiang:2014:SCH,
  author =       "Shuai Jiang and Yi-Rong Liu and Teng Huang and Hui Wen
                 and Kang-Ming Xu and Wei-Xiong Zhao and Wei-Jun Zhang
                 and Wei Huang",
  title =        "Study of {Cl$^-$ (H$_2$O)$_n$} ($n$ = 1--4) using
                 basin-hopping method coupled with density functional
                 theory",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "2",
  pages =        "159--165",
  day =          "15",
  month =        jan,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23477",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Jan 28 05:59:26 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "31 Oct 2013",
}

@Article{Maeda:2014:ETS,
  author =       "Satoshi Maeda and Tetsuya Taketsugu and Keiji
                 Morokuma",
  title =        "Exploring transition state structures for
                 intramolecular pathways by the artificial force induced
                 reaction method",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "2",
  pages =        "166--173",
  day =          "15",
  month =        jan,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23481",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Jan 28 05:59:26 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Nov 2013",
}

@Article{Li:2014:MSP,
  author =       "Wenliang Li and Jingping Zhang",
  title =        "Multiscale simulation of pollution gases adsorption in
                 porous organic cage {CC3}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "2",
  pages =        "174--180",
  day =          "15",
  month =        jan,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23486",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Jan 28 05:59:26 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "12 Nov 2013",
}

@Article{Anonymous:2014:CIVe,
  author =       "Anonymous",
  title =        "Cover Image, Volume 35, Issue 3",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "3",
  pages =        "i--ii",
  day =          "30",
  month =        jan,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23520",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Jan 28 05:59:31 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "25 Dec 2013",
}

@Article{Anonymous:2014:CIVf,
  author =       "Anonymous",
  title =        "Cover Image, Volume 35, Issue 3",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "3",
  pages =        "iii--iv",
  day =          "30",
  month =        jan,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23521",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Jan 28 05:59:31 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "25 Dec 2013",
}

@Article{Welsh:2014:ADF,
  author =       "Ivan Welsh and Matthias Lein",
  title =        "Accurate density functional theory description of
                 binding constants and {NMR} chemical shifts of weakly
                 interacting complexes of {C$_{60}$} with
                 corannulene-based molecular bowls",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "3",
  pages =        "181--191",
  day =          "30",
  month =        jan,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23455",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Jan 28 05:59:31 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "9 Oct 2013",
}

@Article{Ortega-Carrasco:2014:APL,
  author =       "Elisabeth Ortega-Carrasco and Agusti Lled{\'o}s and
                 Jean-Didier Mar{\'e}chal",
  title =        "Assessing protein--ligand docking for the binding of
                 organometallic compounds to proteins",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "3",
  pages =        "192--198",
  day =          "30",
  month =        jan,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23472",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Jan 28 05:59:31 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "28 Oct 2013",
}

@Article{Baranowska-Laczkowska:2014:BSE,
  author =       "Angelika Baranowska-{\L}{\k{a}}czkowska and Berta
                 Fern{\'a}ndez",
  title =        "Basis sets for the evaluation of {van der Waals}
                 complex interaction energies: {Ne--N$_2$}
                 intermolecular potential and microwave spectrum",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "3",
  pages =        "199--203",
  day =          "30",
  month =        jan,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23483",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Jan 28 05:59:31 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "31 Oct 2013",
}

@Article{Fertitta:2014:AMA,
  author =       "Edoardo Fertitta and Elena Voloshina and Beate
                 Paulus",
  title =        "Adsorption of multivalent alkylthiols on {Au(111)}
                 surface: Insights from {DFT}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "3",
  pages =        "204--213",
  day =          "30",
  month =        jan,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23484",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Jan 28 05:59:31 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "18 Nov 2013",
}

@Article{Venkatraman:2014:QSP,
  author =       "Vishwesh Venkatraman and Per-Olof {\AA}strand and
                 Bj{\o}rn K{\aa}re Alsberg",
  title =        "Quantitative structure--property relationship modeling
                 of {Gr{\"a}tzel} solar cell dyes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "3",
  pages =        "214--226",
  day =          "30",
  month =        jan,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23485",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Jan 28 05:59:31 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "12 Nov 2013",
}

@Article{Reif:2014:NCC,
  author =       "Maria M. Reif and Chris Oostenbrink",
  title =        "Net charge changes in the calculation of relative
                 ligand-binding free energies via classical atomistic
                 molecular dynamics simulation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "3",
  pages =        "227--243",
  day =          "30",
  month =        jan,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23490",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Jan 28 05:59:31 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 Nov 2013",
}

@Article{Shirazi:2014:AKM,
  author =       "Mahdi Shirazi and Simon D. Elliott",
  title =        "Atomistic kinetic {Monte Carlo} study of atomic layer
                 deposition derived from density functional theory",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "3",
  pages =        "244--259",
  day =          "30",
  month =        jan,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23491",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Jan 28 05:59:31 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 Nov 2013",
}

@Article{Lundborg:2014:SNU,
  author =       "Magnus Lundborg and Rossen Apostolov and Daniel
                 Sp{\aa}ngberg and Anders G{\"a}rden{\"a}s and David van
                 der Spoel and Erik Lindahl",
  title =        "Software News and Updates: An efficient and extensible
                 format, library, and {API} for binary trajectory data
                 from molecular simulations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "3",
  pages =        "260--269",
  day =          "30",
  month =        jan,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23495",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Jan 28 05:59:31 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "20 Nov 2013",
}

@Article{Anonymous:2014:CIVg,
  author =       "Anonymous",
  title =        "Cover Image, Volume 35, Issue 4",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "4",
  pages =        "i--ii",
  day =          "5",
  month =        feb,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23527",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Jan 28 05:59:35 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "9 Jan 2014",
}

@Article{Anonymous:2014:CIVh,
  author =       "Anonymous",
  title =        "Cover Image, Volume 35, Issue 4",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "4",
  pages =        "iii--iv",
  day =          "5",
  month =        feb,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23528",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Jan 28 05:59:35 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "9 Jan 2014",
}

@Article{Udagawa:2014:WND,
  author =       "Taro Udagawa and Masanori Tachikawa",
  title =        "Why is {N\dottedbond{}Be} distance of
                 {NH$_3$H$^+$\dottedbond{}DBeH} shorter than that of
                 {NH$_3$D$^+$\dottedbond{}HBeH}? {Paradoxical}
                 geometrical isotope effects for partially
                 isotope-substituted dihydrogen-bonded isotopomers",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "4",
  pages =        "271--274",
  day =          "5",
  month =        feb,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23505",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Jan 28 05:59:35 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "9 Dec 2013",
}

@Article{Heinen:2014:HAE,
  author =       "Marco Heinen and Elshad Allahyarov and Hartmut
                 L{\"o}wen",
  title =        "Highly asymmetric electrolytes in the primitive model:
                 Hypernetted chain solution in arbitrary spatial
                 dimensions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "4",
  pages =        "275--289",
  day =          "5",
  month =        feb,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23446",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Jan 28 05:59:35 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "9 Oct 2013",
}

@Article{Beruski:2014:ACD,
  author =       "Ot{\'a}vio Beruski and Luciano N. Vidal",
  title =        "Algorithms for computer detection of symmetry elements
                 in molecular systems",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "4",
  pages =        "290--299",
  day =          "5",
  month =        feb,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23493",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Jan 28 05:59:35 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "25 Nov 2013",
}

@Article{Li:2014:MUS,
  author =       "Pai-Chi Li and Naoyuki Miyashita and Wonpil Im and
                 Satoshi Ishido and Yuji Sugita",
  title =        "Multidimensional umbrella sampling and
                 replica-exchange molecular dynamics simulations for
                 structure prediction of transmembrane helix dimers",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "4",
  pages =        "300--308",
  day =          "5",
  month =        feb,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23494",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Jan 28 05:59:35 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "21 Nov 2013",
}

@Article{Vila:2014:ACS,
  author =       "Jorge A. Vila and Yelena A. Arnautova and Osvaldo A.
                 Martin and Harold A. Scheraga",
  title =        "Are accurate computations of the {$^{13}$C'} shielding
                 feasible at the {DFT} level of theory?",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "4",
  pages =        "309--312",
  day =          "5",
  month =        feb,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23499",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Jan 28 05:59:35 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "3 Dec 2013",
}

@Article{Glushkov:2014:MSF,
  author =       "Vitaly N. Glushkov and Xavier Assfeld",
  title =        "Multireference space without first solving the
                 configuration interaction problem",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "4",
  pages =        "313--323",
  day =          "5",
  month =        feb,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23502",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Jan 28 05:59:35 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "3 Dec 2013",
}

@Article{Suarez:2014:CSD,
  author =       "Dimas Su{\'a}rez and Natalia D{\'\i}az and Ram{\'o}n
                 L{\'o}pez",
  title =        "A combined semiempirical and {DFT} computational
                 protocol for studying bioorganometallic complexes:
                 Application to molybdocene--cysteine complexes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "4",
  pages =        "324--334",
  day =          "5",
  month =        feb,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23503",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Jan 28 05:59:35 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "2 Dec 2013",
}

@Article{Liang:2014:LHA,
  author =       "Shide Liang and Chi Zhang and Yaoqi Zhou",
  title =        "{LEAP}: {Highly} accurate prediction of protein loop
                 conformations by integrating coarse-grained sampling
                 and optimized energy scores with all-atom refinement of
                 backbone and side chains",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "4",
  pages =        "335--341",
  day =          "5",
  month =        feb,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23509",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Jan 28 05:59:35 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "10 Dec 2013",
}

@Article{Anonymous:2014:CIVi,
  author =       "Anonymous",
  title =        "Cover Image, Volume 35, Issue 5",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "5",
  pages =        "i--ii",
  day =          "15",
  month =        feb,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23529",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Jan 28 05:59:40 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "22 Jan 2014",
}

@Article{Anonymous:2014:CIVj,
  author =       "Anonymous",
  title =        "Cover Image, Volume 35, Issue 5",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "5",
  pages =        "iii--iv",
  day =          "15",
  month =        feb,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23530",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Jan 28 05:59:40 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "22 Jan 2014",
}

@Article{Anonymous:2014:CIVk,
  author =       "Anonymous",
  title =        "Cover Image, Volume 35, Issue 5",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "5",
  pages =        "v--vi",
  day =          "15",
  month =        feb,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23531",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Jan 28 05:59:40 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "22 Jan 2014",
}

@Article{Yuan:2014:MEP,
  author =       "Yongna Yuan and Matthew J. L. Mills and Paul L. A.
                 Popelier",
  title =        "Multipolar electrostatics for proteins: {Atom--atom}
                 electrostatic energies in crambin",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "5",
  pages =        "343--359",
  day =          "15",
  month =        feb,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23469",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Jan 28 05:59:40 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "29 Oct 2013",
}

@Article{Mirijanian:2014:DUA,
  author =       "Dina T. Mirijanian and Ranjan V. Mannige and Ronald N.
                 Zuckermann and Stephen Whitelam",
  title =        "Development and use of an atomistic {CHARMM}-based
                 forcefield for peptoid simulation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "5",
  pages =        "360--370",
  day =          "15",
  month =        feb,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23478",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Jan 28 05:59:40 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "29 Nov 2013",
}

@Article{Fernandez:2014:OER,
  author =       "Israel Fern{\'a}ndez and F. Matthias Bickelhaupt",
  title =        "Origin of the ``endo rule'' in {Diels--Alder}
                 reactions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "5",
  pages =        "371--376",
  day =          "15",
  month =        feb,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23500",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Jan 28 05:59:40 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "25 Nov 2013",
}

@Article{Huggins:2014:CDM,
  author =       "David J. Huggins",
  title =        "Comparing distance metrics for rotation using the
                 $k$-nearest neighbors algorithm for entropy
                 estimation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "5",
  pages =        "377--385",
  day =          "15",
  month =        feb,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23504",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Jan 28 05:59:40 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "5 Dec 2013",
}

@Article{Forni:2014:HBB,
  author =       "Alessandra Forni and Stefano Pieraccini and Stefano
                 Rendine and Maurizio Sironi",
  title =        "Halogen bonds with benzene: an assessment of {DFT}
                 functionals",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "5",
  pages =        "386--394",
  day =          "15",
  month =        feb,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23507",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Jan 28 05:59:40 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "13 Dec 2013",
}

@Article{Bandura:2014:TZS,
  author =       "Andrei V. Bandura and Robert A. Evarestov",
  title =        "{TiS$_2$} and {ZrS$_2$} single- and double-wall
                 nanotubes: First-principles study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "5",
  pages =        "395--405",
  day =          "15",
  month =        feb,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23508",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Jan 28 05:59:40 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "10 Dec 2013",
}

@Article{Hynninen:2014:SNU,
  author =       "Antti-Pekka Hynninen and Michael F. Crowley",
  title =        "Software News and Updates: New faster {CHARMM}
                 molecular dynamics engine",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "5",
  pages =        "406--413",
  day =          "15",
  month =        feb,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23501",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Jan 28 05:59:40 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "2 Dec 2013",
}

@Article{Anonymous:2014:CIVl,
  author =       "Anonymous",
  title =        "Cover Image, Volume 35, Issue 6",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "6",
  pages =        "i--ii",
  day =          "5",
  month =        mar,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23540",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Feb 28 19:03:19 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "4 Feb 2014",
}

@Article{Anonymous:2014:CIVm,
  author =       "Anonymous",
  title =        "Cover Image, Volume 35, Issue 6",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "6",
  pages =        "iii--iv",
  day =          "5",
  month =        mar,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23541",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Feb 28 19:03:19 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "4 Feb 2014",
}

@Article{Anonymous:2014:CIVn,
  author =       "Anonymous",
  title =        "Cover Image, Volume 35, Issue 6",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "6",
  pages =        "v--vi",
  day =          "5",
  month =        mar,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23532",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Feb 28 19:03:19 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "4 Feb 2014",
}

@Article{Li:2014:PDD,
  author =       "Shu-Shi Li and Cui-Ying Huang and Jiao-Jiao Hao and
                 Chang-Sheng Wang",
  title =        "A polarizable dipole--dipole interaction model for
                 evaluation of the interaction energies for
                 {NH\dottedbond{}OC} and {CH\dottedbond{}OC}
                 hydrogen-bonded complexes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "6",
  pages =        "415--426",
  day =          "5",
  month =        mar,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23473",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Feb 28 19:03:19 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "30 Oct 2013",
}

@Article{Garcia-Risueno:2014:SPP,
  author =       "Pablo Garc{\'\i}a-Risue{\~n}o and Joseba
                 Alberdi-Rodriguez and Micael J. T. Oliveira and Xavier
                 Andrade and Michael Pippig and Javier Muguerza and
                 Agustin Arruabarrena and Angel Rubio",
  title =        "A survey of the parallel performance and accuracy of
                 {Poisson} solvers for electronic structure
                 calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "6",
  pages =        "427--444",
  day =          "5",
  month =        mar,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23487",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Feb 28 19:03:19 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 Nov 2013",
}

@Article{Chen:2014:MRQ,
  author =       "Jie Chen and Yulong Xu and Dunyou Wang",
  title =        "A multilayered representation, quantum mechanical and
                 molecular mechanics study of the {CH$_3$F $+$ OH$^-$}
                 reaction in water",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "6",
  pages =        "445--450",
  day =          "5",
  month =        mar,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23498",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Feb 28 19:03:19 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "25 Nov 2013",
}

@Article{Brovarets:2014:DTL,
  author =       "Ol'ha O. Brovarets' and Roman O. Zhurakivsky and
                 Dmytro M. Hovorun",
  title =        "Is the {DPT} tautomerization of the long {A$\cdot$G
                 Watson--Crick DNA} base mispair a source of the adenine
                 and guanine mutagenic tautomers? {A QM} and {QTAIM}
                 response to the biologically important question",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "6",
  pages =        "451--466",
  day =          "5",
  month =        mar,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23515",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Feb 28 19:03:19 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "30 Dec 2013",
}

@Article{Shen:2014:PTA,
  author =       "Tonghao Shen and Neil Qiang Su and Anan Wu and Xin
                 Xu",
  title =        "Perturbative treatment of anharmonic vibrational
                 effects on bond distances: an extended {Langevin}
                 dynamics method",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "6",
  pages =        "467--478",
  day =          "5",
  month =        mar,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23516",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Feb 28 19:03:19 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "29 Dec 2013",
}

@Article{VanDornshuld:2014:CPE,
  author =       "Eric {Van Dornshuld} and Gregory S. Tschumper",
  title =        "Characterization of the potential energy surfaces of
                 two small but challenging noncovalent dimers:
                 {(P$_2$)$_2$} and {(PCCP)$_2$}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "6",
  pages =        "479--487",
  day =          "5",
  month =        mar,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23522",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Feb 28 19:03:19 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "9 Jan 2014",
}

@Article{Sanchez:2014:QMS,
  author =       "Leslie S{\'a}nchez and Gonzalo A. Ja{\~n}a and Eduardo
                 J. Delgado",
  title =        "A {QM\slash MM} study on the reaction pathway leading
                 to $2$-{Aceto}-$2$-hydroxybutyrate in the catalytic
                 cycle of {AHAS}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "6",
  pages =        "488--494",
  day =          "5",
  month =        mar,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23523",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Feb 28 19:03:19 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "6 Jan 2014",
}

@Article{Ozkanlar:2014:SNU,
  author =       "Abdullah Ozkanlar and Aurora E. Clark",
  title =        "Software News and Updates: {ChemNetworks}: a complex
                 network analysis tool for chemical systems",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "6",
  pages =        "495--505",
  day =          "5",
  month =        mar,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23506",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Feb 28 19:03:19 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "5 Dec 2013",
}

@Article{Anonymous:2014:CIVo,
  author =       "Anonymous",
  title =        "Cover Image, Volume 35, Issue 7",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "7",
  pages =        "i--ii",
  day =          "15",
  month =        mar,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23552",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Feb 28 19:03:21 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "15 Feb 2014",
}

@Article{Anonymous:2014:CIVp,
  author =       "Anonymous",
  title =        "Cover Image, Volume 35, Issue 7",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "7",
  pages =        "iii--iv",
  day =          "15",
  month =        mar,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23553",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Feb 28 19:03:21 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "15 Feb 2014",
}

@Article{Anonymous:2014:CIVq,
  author =       "Anonymous",
  title =        "Cover Image, Volume 35, Issue 7",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "7",
  pages =        "iv--v",
  day =          "15",
  month =        mar,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23554",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Feb 28 19:03:21 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "15 Feb 2014",
}

@Article{Viegas:2014:CCR,
  author =       "Lu{\'\i}s P. Viegas and Ant{\'o}nio J. C. Varandas",
  title =        "Coupled-cluster reaction barriers of {HO$_2$ + H$_2$O
                 + O$_3$}: an application of the coupled-cluster\slash
                 {Kohn--Sham} density functional theory model
                 chemistry",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "7",
  pages =        "507--517",
  day =          "15",
  month =        mar,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23458",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Feb 28 19:03:21 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "9 Oct 2013",
}

@Article{Maciejewski:2014:DCD,
  author =       "Mateusz Maciejewski and Paul N. Barlow and Nico
                 Tjandra",
  title =        "Decoding the components of dynamics in three-domain
                 proteins",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "7",
  pages =        "518--525",
  day =          "15",
  month =        mar,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23510",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Feb 28 19:03:21 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "9 Dec 2013",
}

@Article{Nivedha:2014:ILC,
  author =       "Anita K. Nivedha and Spandana Makeneni and Bethany
                 Lachele Foley and Matthew B. Tessier and Robert J.
                 Woods",
  title =        "Importance of ligand conformational energies in
                 carbohydrate docking: Sorting the wheat from the
                 chaff",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "7",
  pages =        "526--539",
  day =          "15",
  month =        mar,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23517",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Feb 28 19:03:21 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "29 Dec 2013",
}

@Article{Harris:2014:ISB,
  author =       "Travis V. Harris and Robert K. Szilagyi",
  title =        "Iron--sulfur bond covalency from electronic structure
                 calculations for classical iron--sulfur clusters",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "7",
  pages =        "540--552",
  day =          "15",
  month =        mar,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23518",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Feb 28 19:03:21 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 Jan 2014",
}

@Article{Krause:2014:CLS,
  author =       "Katharina Krause and Thomas Bredow",
  title =        "Conductor-like screening model for relaxed excited
                 states: Implementation in the semiempirical method
                 {MSINDO}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "7",
  pages =        "553--564",
  day =          "15",
  month =        mar,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23519",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Feb 28 19:03:21 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "17 Jan 2014",
}

@Article{Baranov:2014:ELI,
  author =       "Alexey I. Baranov",
  title =        "Electron localizability indicators from spinor
                 wavefunctions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "7",
  pages =        "565--585",
  day =          "15",
  month =        mar,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23524",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Feb 28 19:03:21 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "17 Jan 2014",
}

@Article{Vikramaditya:2014:ESB,
  author =       "Talapunur Vikramaditya and Kanakamma Sumithra",
  title =        "Effect of substitutionally boron-doped single-walled
                 semiconducting zigzag carbon nanotubes on ammonia
                 adsorption",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "7",
  pages =        "586--594",
  day =          "15",
  month =        mar,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23526",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Feb 28 19:03:21 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "6 Jan 2014",
}

@Article{Anonymous:2014:CIVr,
  author =       "Anonymous",
  title =        "Cover Image, Volume 35, Issue 8",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "8",
  pages =        "i--ii",
  day =          "30",
  month =        mar,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23566",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Feb 28 19:03:23 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "18 Feb 2014",
}

@Article{Anonymous:2014:CIVs,
  author =       "Anonymous",
  title =        "Cover Image, Volume 35, Issue 8",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "8",
  pages =        "iii--iv",
  day =          "30",
  month =        mar,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23567",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Feb 28 19:03:23 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "18 Feb 2014",
}

@Article{Anonymous:2014:CIVt,
  author =       "Anonymous",
  title =        "Cover Image, Volume 35, Issue 8",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "8",
  pages =        "v--vi",
  day =          "30",
  month =        mar,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23568",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Feb 28 19:03:23 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "18 Feb 2014",
}

@Article{Purushotham:2014:CCA,
  author =       "Uppula Purushotham and G. Narahari Sastry",
  title =        "A comprehensive conformational analysis of tryptophan,
                 its ionic and dimeric forms",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "8",
  pages =        "595--610",
  day =          "30",
  month =        mar,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23482",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Feb 28 19:03:23 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Nov 2013",
}

@Article{Rossi:2014:CIS,
  author =       "Elda Rossi and Stefano Evangelisti and Antonio
                 Lagan{\`a} and Antonio Monari and Sergio Rampino and
                 Marco Verdicchio and Kim K. Baldridge and Gian Luigi
                 Bendazzoli and Stefano Borini and Renzo Cimiraglia and
                 Celestino Angeli and Peter Kallay and Hans P. L{\"u}thi
                 and Kenneth Ruud and Jos{\'e} Sanchez-Marin and Anthony
                 Scemama and Peter G. Szalay and Attila Tajti",
  title =        "Code interoperability and standard data formats in
                 quantum chemistry and quantum dynamics: The {Q5\slash
                 D5Cost} data model",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "8",
  pages =        "611--621",
  day =          "30",
  month =        mar,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23492",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Feb 28 19:03:23 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "28 Nov 2013",
}

@Article{Ringholm:2014:GRO,
  author =       "Magnus Ringholm and Dan Jonsson and Kenneth Ruud",
  title =        "A general, recursive, and open-ended response code",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "8",
  pages =        "622--633",
  day =          "30",
  month =        mar,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23533",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Feb 28 19:03:23 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "5 Feb 2014",
}

@Article{Anacker:2014:NAB,
  author =       "Tony Anacker and Joachim Friedrich",
  title =        "New accurate benchmark energies for large water
                 clusters: {DFT} is better than expected",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "8",
  pages =        "634--643",
  day =          "30",
  month =        mar,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23539",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Feb 28 19:03:23 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "30 Jan 2014",
}

@Article{Maurice:2014:STF,
  author =       "Kevin J. Maurice",
  title =        "{SSThread}: Template-free protein structure
                 prediction by threading pairs of contacting secondary
                 structures followed by assembly of overlapping pairs",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "8",
  pages =        "644--656",
  day =          "30",
  month =        mar,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23543",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Feb 28 19:03:23 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "12 Feb 2014",
}

@Article{Wolf:2014:SNU,
  author =       "Maarten G. Wolf and Gerrit Groenhof",
  title =        "Software News and Updates: Explicit proton transfer in
                 classical molecular dynamics simulations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "8",
  pages =        "657--671",
  day =          "30",
  month =        mar,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23536",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Feb 28 19:03:23 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "5 Feb 2014",
}

@Article{Olechnovic:2014:SNU,
  author =       "Kliment Olechnovi{\v{c}} and {\v{C}}eslovas
                 Venclovas",
  title =        "Software News and Updates: {Voronota}: a fast and
                 reliable tool for computing the vertices of the
                 {Voronoi} diagram of atomic balls",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "8",
  pages =        "672--681",
  day =          "30",
  month =        mar,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23538",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Feb 28 19:03:23 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "12 Feb 2014",
}

@Article{Anonymous:2014:CIVu,
  author =       "Anonymous",
  title =        "Cover Image, Volume 35, Issue 9",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "9",
  pages =        "i--ii",
  day =          "5",
  month =        apr,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23571",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Feb 28 19:03:24 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "25 Feb 2014",
}

@Article{Anonymous:2014:CIVv,
  author =       "Anonymous",
  title =        "Cover Image, Volume 35, Issue 9",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "9",
  pages =        "iii--iv",
  day =          "5",
  month =        apr,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23572",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Feb 28 19:03:24 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "25 Feb 2014",
}

@Article{Anonymous:2014:CIVw,
  author =       "Anonymous",
  title =        "Cover Image, Volume 35, Issue 9",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "9",
  pages =        "v--vi",
  day =          "5",
  month =        apr,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23573",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Feb 28 19:03:24 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "25 Feb 2014",
}

@Article{Bandaru:2014:IES,
  author =       "Sateesh Bandaru and Niall J. English and J. M. D.
                 MacElroy",
  title =        "Implicit and explicit solvent models for modeling a
                 bifunctional arene ruthenium hydrogen-storage catalyst:
                 a classical and ab initio molecular simulation study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "9",
  pages =        "683--691",
  day =          "5",
  month =        apr,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23514",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Feb 28 19:03:24 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "4 Jan 2014",
}

@Article{Martin:2014:CAN,
  author =       "Hugh S. C. Martin and Shantenu Jha and Peter V.
                 Coveney",
  title =        "Comparative analysis of nucleotide translocation
                 through protein nanopores using steered molecular
                 dynamics and an adaptive biasing force",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "9",
  pages =        "692--702",
  day =          "5",
  month =        apr,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23525",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Feb 28 19:03:24 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "9 Jan 2014",
}

@Article{Liu:2014:RDM,
  author =       "Kun Liu and Yu-Xue Li and Jia-Ling Su and Bin Wang",
  title =        "The reliability of {DFT} methods to predict electronic
                 structures and minimum energy crossing point for
                 {[Fe$^{IV}$O](OH)$_2$} models: a comparison study with
                 {MCQDPT} method",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "9",
  pages =        "703--710",
  day =          "5",
  month =        apr,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23535",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Feb 28 19:03:24 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "4 Feb 2014",
}

@Article{DeBiase:2014:MSD,
  author =       "Pablo M. {De Biase} and Suren Markosyan and Sergei
                 Noskov",
  title =        "Microsecond simulations of {DNA} and ion transport in
                 nanopores with novel ion--ion and ion--nucleotides
                 effective potentials",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "9",
  pages =        "711--721",
  day =          "5",
  month =        apr,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23544",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Feb 28 19:03:24 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "12 Feb 2014",
}

@Article{Kurnosov:2014:EIP,
  author =       "Alexander Kurnosov and Mario Cacciatore and Antonio
                 Lagan{\`a} and Fernando Pirani and Massimiliano
                 Bartolomei and Ernesto Garcia",
  title =        "The effect of the intermolecular potential formulation
                 on the state-selected energy exchange rate coefficients
                 in {N$_2$--N$_2$} collisions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "9",
  pages =        "722--736",
  day =          "5",
  month =        apr,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23545",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Feb 28 19:03:24 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "17 Feb 2014",
}

@Article{Jia:2014:AAP,
  author =       "Xiangyu Jia and Juan Zeng and John Z. H. Zhang and Ye
                 Mei",
  title =        "Accessing the applicability of polarized
                 protein-specific charge in linear interaction energy
                 analysis",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "9",
  pages =        "737--747",
  day =          "5",
  month =        apr,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23547",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Feb 28 19:03:24 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "5 Feb 2014",
}

@Article{Dryzun:2014:CSM,
  author =       "Chaim Dryzun",
  title =        "Continuous symmetry measures for complex symmetry
                 group",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "9",
  pages =        "748--755",
  day =          "5",
  month =        apr,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23548",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Feb 28 19:03:24 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "6 Feb 2014",
}

@Article{Allen:2014:SNU,
  author =       "Bruce M. Allen and Paul K. Predecki and Maciej
                 Kumosa",
  title =        "Software News and Updates: Integrating open-source
                 software applications to build molecular dynamics
                 systems",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "9",
  pages =        "756--764",
  day =          "5",
  month =        apr,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23537",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Feb 28 19:03:24 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/gnu.bib;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "4 Feb 2014",
}

@Article{Anonymous:2014:CIVx,
  author =       "Anonymous",
  title =        "Cover Image, Volume 35, Issue 10",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "10",
  pages =        "i--ii",
  day =          "15",
  month =        apr,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23581",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:00 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "10 Mar 2014",
}

@Article{Anonymous:2014:CIVy,
  author =       "Anonymous",
  title =        "Cover Image, Volume 35, Issue 10",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "10",
  pages =        "iii--iv",
  day =          "15",
  month =        apr,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23582",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:00 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "10 Mar 2014",
}

@Article{Anonymous:2014:CIVz,
  author =       "Anonymous",
  title =        "Cover Image, Volume 35, Issue 10",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "10",
  pages =        "v--vi",
  day =          "15",
  month =        apr,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23583",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:00 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "10 Mar 2014",
}

@Article{Hildebrandt:2014:ECR,
  author =       "Anna K. Hildebrandt and Matthias Dietzen and Thomas
                 Lengauer and Hans-Peter Lenhof and Ernst Althaus and
                 Andreas Hildebrandt",
  title =        "Efficient computation of root mean square deviations
                 under rigid transformations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "10",
  pages =        "765--771",
  day =          "15",
  month =        apr,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23513",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:00 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 Dec 2013",
}

@Article{Dutra:2014:LLL,
  author =       "Jos{\'e} Diogo L. Dutra and Thiago D. Bispo and
                 Ricardo O. Freire",
  title =        "{LUMPAC} lanthanide luminescence software: Efficient
                 and user friendly",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "10",
  pages =        "772--775",
  day =          "15",
  month =        apr,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23542",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:00 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "14 Feb 2014",
}

@Article{Zahariev:2014:FAM,
  author =       "Tsvetan K. Zahariev and Radomir I. Slavchov and Alia
                 V. Tadjer and Anela N. Ivanova",
  title =        "Fully atomistic molecular-mechanical model of liquid
                 alkane oils: Computational validation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "10",
  pages =        "776--788",
  day =          "15",
  month =        apr,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23546",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:00 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 Feb 2014",
}

@Article{Szklarczyk:2014:PEF,
  author =       "Oliwia M. Szklarczyk and Stephan J. Bachmann and
                 Wilfred F. van Gunsteren",
  title =        "A polarizable empirical force field for molecular
                 dynamics simulation of liquid hydrocarbons",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "10",
  pages =        "789--801",
  day =          "15",
  month =        apr,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23551",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:00 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 Feb 2014",
}

@Article{Bendazzoli:2014:TPS,
  author =       "Gian Luigi Bendazzoli and Muammar {El Khatib} and
                 Stefano Evangelisti and Thierry Leininger",
  title =        "The total {Position Spread} in mixed-valence
                 compounds: a study on the {H4+} model system",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "10",
  pages =        "802--808",
  day =          "15",
  month =        apr,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23557",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:00 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "14 Feb 2014",
}

@Article{Chiu:2014:PAE,
  author =       "Cheng-chau Chiu and Georgi N. Vayssilov and Alexander
                 Genest and Armando Borgna and Notker R{\"o}sch",
  title =        "Predicting adsorption enthalpies on silicalite and
                 {HZSM-5}: a benchmark study on {DFT} strategies
                 addressing dispersion interactions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "10",
  pages =        "809--819",
  day =          "15",
  month =        apr,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23558",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:00 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "18 Feb 2014",
}

@Article{Sanchez-Flores:2014:PAE,
  author =       "Eric Iv{\'a}n S{\'a}nchez-Flores and Rodrigo
                 Ch{\'a}vez-Calvillo and Todd A. Keith and Gabriel
                 Cuevas and Tom{\'a}s Rocha-Rinza and Fernando
                 Cort{\'e}s-Guzm{\'a}n",
  title =        "Properties of atoms in electronically excited
                 molecules within the formalism of {TDDFT}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "10",
  pages =        "820--828",
  day =          "15",
  month =        apr,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23559",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:00 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  note =         "See erratum \cite{Sanchez-Flores:2015:EPA}.",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "15 Feb 2014",
}

@Article{Anonymous:2014:CIVba,
  author =       "Anonymous",
  title =        "Cover Image, Volume 35, Issue 11",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "11",
  pages =        "i--ii",
  day =          "30",
  month =        apr,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23596",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:02 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 Mar 2014",
}

@Article{Anonymous:2014:CIVbb,
  author =       "Anonymous",
  title =        "Cover Image, Volume 35, Issue 11",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "11",
  pages =        "iii--iv",
  day =          "30",
  month =        apr,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23597",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:02 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 Mar 2014",
}

@Article{Anonymous:2014:CIVbc,
  author =       "Anonymous",
  title =        "Cover Image, Volume 35, Issue 11",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "11",
  pages =        "v--vi",
  day =          "30",
  month =        apr,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23598",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:02 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 Mar 2014",
}

@Article{Karamanis:2014:SNO,
  author =       "Panaghiotis Karamanis and Nicol{\'a}s Otero and Claude
                 Pouchan and Juan Jos{\'e} Torres and William Tiznado
                 and Aggelos Avramopoulos and Manthos G. Papadopoulos",
  title =        "Significant nonlinear-optical switching capacity in
                 atomic clusters built from silicon and lithium: a
                 combined ab initio and density functional study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "11",
  pages =        "829--838",
  day =          "30",
  month =        apr,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23549",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:02 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "12 Feb 2014",
}

@Article{Peintinger:2014:CCM,
  author =       "Michael F. Peintinger and Thomas Bredow",
  title =        "The cyclic cluster model at {Hartree--Fock} level",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "11",
  pages =        "839--846",
  day =          "30",
  month =        apr,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23550",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:02 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Feb 2014",
}

@Article{Kawamura:2014:QCA,
  author =       "Toshiaki Kawamura and Minori Abe and Masaichi Saito
                 and Masahiko Hada",
  title =        "Quantum-chemical analyses of aromaticity, {UV}
                 spectra, and {NMR} chemical shifts in
                 plumbacyclopentadienylidenes stabilized by {Lewis}
                 bases",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "11",
  pages =        "847--853",
  day =          "30",
  month =        apr,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23556",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:02 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Feb 2014",
}

@Article{Luchow:2014:MCB,
  author =       "Arne L{\"u}chow",
  title =        "Maxima of {|$ \Psi $ |2}: a connection between quantum
                 mechanics and {Lewis} structures",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "11",
  pages =        "854--864",
  day =          "30",
  month =        apr,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23561",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:02 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "16 Feb 2014",
}

@Article{Takahashi:2014:DRF,
  author =       "Kazuaki Z. Takahashi",
  title =        "Design of a reaction field using a
                 linear-combination-based isotropic periodic sum
                 method",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "11",
  pages =        "865--875",
  day =          "30",
  month =        apr,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23562",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:02 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 Feb 2014",
}

@Article{Plazinska:2014:FMB,
  author =       "Anita Plazinska and Wojciech Plazinski and Krzysztof
                 Jozwiak",
  title =        "Fast, metadynamics-based method for prediction of the
                 stereochemistry-dependent relative free energies of
                 ligand--receptor interactions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "11",
  pages =        "876--882",
  day =          "30",
  month =        apr,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23563",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:02 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 Feb 2014",
}

@Article{Torres:2014:TSR,
  author =       "Ana E. Torres and Guadalupe Castro and Ricardo
                 Pablo-Pedro and Fernando Colmenares",
  title =        "A two-step reaction scheme leading to singlet carbene
                 species that can be detected under matrix conditions
                 for the reaction of {Zr($^3$ F)} with either {CH$_3$F}
                 or {CH$_3$CN}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "11",
  pages =        "883--890",
  day =          "30",
  month =        apr,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23564",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:02 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 Feb 2014",
}

@Article{Anonymous:2014:CIVbd,
  author =       "Anonymous",
  title =        "Cover Image, Volume 35, Issue 12",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "12",
  pages =        "i--ii",
  day =          "5",
  month =        may,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23600",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:04 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "2 Apr 2014",
}

@Article{Anonymous:2014:CIVbe,
  author =       "Anonymous",
  title =        "Cover Image, Volume 35, Issue 12",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "12",
  pages =        "iii--iv",
  day =          "5",
  month =        may,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23601",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:04 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "2 Apr 2014",
}

@Article{Anonymous:2014:CIVbf,
  author =       "Anonymous",
  title =        "Cover Image, Volume 35, Issue 12",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "12",
  pages =        "v--vi",
  day =          "5",
  month =        may,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23602",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:04 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "2 Apr 2014",
}

@Article{Bandaru:2014:TDN,
  author =       "Sateesh Bandaru and Niall J. English and Andrew D.
                 Phillips and J. M. D. MacElroy",
  title =        "Towards the design of novel boron- and
                 nitrogen-substituted ammonia-borane and bifunctional
                 arene ruthenium catalysts for hydrogen storage",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "12",
  pages =        "891--903",
  day =          "5",
  month =        may,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23534",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:04 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "5 Feb 2014",
}

@Article{Zhang:2014:ECM,
  author =       "Yi-Quan Zhang and Cheng-Lin Luo and Qiang Zhang",
  title =        "Exchange coupling and magnetic anisotropy in a family
                 of bipyrimidyl radical-bridged dilanthanide complexes:
                 Density functional theory and ab initio calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "12",
  pages =        "904--909",
  day =          "5",
  month =        may,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23565",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:04 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 Feb 2014",
}

@Article{Remya:2014:CCG,
  author =       "Karunakaran Remya and Cherumuttathu H. Suresh",
  title =        "Cooperativity and cluster growth patterns in
                 acetonitrile: a {DFT} study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "12",
  pages =        "910--922",
  day =          "5",
  month =        may,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23575",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:04 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "9 Mar 2014",
}

@Article{Li:2014:MIG,
  author =       "Xinying Li",
  title =        "Metalophilic interaction in gold halide: Quantum
                 chemical study of {AuX (X = F--At)}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "12",
  pages =        "923--931",
  day =          "5",
  month =        may,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23577",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:04 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  note =         "See erratum \cite{Li:2014:EMI}.",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "4 Mar 2014",
}

@Article{Grinter:2014:BSA,
  author =       "Sam Z. Grinter and Xiaoqin Zou",
  title =        "A {Bayesian} statistical approach of improving
                 knowledge-based scoring functions for protein--ligand
                 interactions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "12",
  pages =        "932--943",
  day =          "5",
  month =        may,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23579",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:04 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "13 Mar 2014",
}

@Article{Casanova:2014:HMT,
  author =       "David Casanova",
  title =        "How much tetraradical character is present in the
                 {Si$_6$ Ge$_9$} cluster?",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "12",
  pages =        "944--949",
  day =          "5",
  month =        may,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23580",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:04 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "4 Mar 2014",
}

@Article{Popov:2014:SNU,
  author =       "Petr Popov and Sergei Grudinin",
  title =        "Software News and Updates: Rapid determination of
                 {RMSDs} corresponding to macromolecular rigid body
                 motions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "12",
  pages =        "950--956",
  day =          "5",
  month =        may,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23569",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:04 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 Feb 2014",
}

@Article{Jeong:2014:SNU,
  author =       "Jong Cheol Jeong and Sunhwan Jo and Emilia L. Wu and
                 Yifei Qi and Viviana Monje-Galvan and Min Sun Yeom and
                 Lev Gorenstein and Feng Chen and Jeffery B. Klauda and
                 Wonpil Im",
  title =        "Software News and Updates: {ST}-analyzer: a
                 {Web}-based user interface for simulation trajectory
                 analysis",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "12",
  pages =        "957--963",
  day =          "5",
  month =        may,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23584",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:04 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "17 Mar 2014",
}

@Article{Anonymous:2014:CIVbg,
  author =       "Anonymous",
  title =        "Cover Image, Volume 35, Issue 13",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "13",
  pages =        "i--ii",
  day =          "15",
  month =        may,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23605",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:06 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "10 Apr 2014",
}

@Article{Anonymous:2014:CIVbh,
  author =       "Anonymous",
  title =        "Cover Image, Volume 35, Issue 13",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "13",
  pages =        "iii--iv",
  day =          "15",
  month =        may,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23606",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:06 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "10 Apr 2014",
}

@Article{Zhao:2014:IDB,
  author =       "Dong-Xia Zhao and Zhong-Zhi Yang",
  title =        "Investigation of the distinction between {van der
                 Waals} interaction and chemical bonding based on the
                 {PAEM-MO} diagram",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "13",
  pages =        "965--977",
  day =          "15",
  month =        may,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23570",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:06 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 Feb 2014",
}

@Article{Ferro-Costas:2014:EEB,
  author =       "David Ferro-Costas and Ignacio P{\'e}rez-Juste and
                 Ricardo A. Mosquera",
  title =        "Electronegativity estimator built on {QTAIM}-based
                 domains of the bond electron density",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "13",
  pages =        "978--985",
  day =          "15",
  month =        may,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23574",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:06 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "9 Mar 2014",
}

@Article{Mollenhauer:2014:BPT,
  author =       "Doreen Mollenhauer and Nicola Gaston",
  title =        "A balanced procedure for the treatment of
                 cluster--ligand interactions on gold phosphine systems
                 in catalysis",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "13",
  pages =        "986--997",
  day =          "15",
  month =        may,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23578",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:06 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "20 Mar 2014",
}

@Article{Sun:2014:RCC,
  author =       "Zhi Sun and Henry F. {Schaefer III} and Yaoming Xie
                 and Yongdong Liu and Rugang Zhong",
  title =        "The reactions of {Cr(CO)$_6$}, {Fe(CO)$_5$}, and
                 {Ni(CO)$_4$} with {O$_2$} yield viable oxo-metal
                 carbonyls",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "13",
  pages =        "998--1009",
  day =          "15",
  month =        may,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23585",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:06 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "13 Mar 2014",
}

@Article{Chuev:2014:ESS,
  author =       "Gennady N. Chuev and Ivan Vyalov and Nikolaj Georgi",
  title =        "Extraction of site--site bridge functions and
                 effective pair potentials from simulations of polar
                 molecular liquids",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "13",
  pages =        "1010--1023",
  day =          "15",
  month =        may,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23586",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:06 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 Mar 2014",
}

@Article{Boulougouris:2014:FEC,
  author =       "Georgios C. Boulougouris",
  title =        "Free energy calculations, enhanced by a {Gaussian}
                 ansatz, for the ``chemical work'' distribution",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "13",
  pages =        "1024--1035",
  day =          "15",
  month =        may,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23590",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:06 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 Mar 2014",
}

@Article{Gramatica:2014:SNU,
  author =       "Paola Gramatica and Stefano Cassani and Nicola
                 Chirico",
  title =        "Software News and Updates: {QSARINS}-chem: {Insubria}
                 datasets and new {QSAR\slash QSPR} models for
                 environmental pollutants in {QSARINS}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "13",
  pages =        "1036--1044",
  day =          "15",
  month =        may,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23576",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:06 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "5 Mar 2014",
}

@Article{Anonymous:2014:CIVbi,
  author =       "Anonymous",
  title =        "Cover Image, Volume 35, Issue 14",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "14",
  pages =        "i--ii",
  day =          "30",
  month =        may,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23624",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:07 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "18 Apr 2014",
}

@Article{Anonymous:2014:CII,
  author =       "Anonymous",
  title =        "Cover Image: Inside Cover, Volume 35, Issue 14",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "14",
  pages =        "iii--iv",
  day =          "30",
  month =        may,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23625",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:07 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "18 Apr 2014",
}

@Article{Raupach:2014:QIB,
  author =       "Marc Raupach and Stefanie Dehnen and Ralf Tonner",
  title =        "Quantitative investigation of bonding characteristics
                 in ternary {Zintl} anions: Charge and energy analysis
                 of {[Sn$_2$ E$^{15}_2$ (ZnPh)]$^-$ (E$^{15}$ = Sb, Bi)}
                 and {[Sn$_2$ Sb$_5$ (ZnPh)$_2$]$^{3-}$}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "14",
  pages =        "1045--1057",
  day =          "30",
  month =        may,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23560",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:07 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 Feb 2014",
}

@Article{Liu:2014:OAC,
  author =       "Haining Liu and C. Heath Turner",
  title =        "Oxygen adsorption characteristics on hybrid carbon and
                 boron-nitride nanotubes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "14",
  pages =        "1058--1063",
  day =          "30",
  month =        may,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23589",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:07 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 Mar 2014",
}

@Article{Jung:2014:MCM,
  author =       "Jaewoon Jung and Takaharu Mori and Yuji Sugita",
  title =        "Midpoint cell method for hybrid {(MPI + OpenMP)}
                 parallelization of molecular dynamics simulations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "14",
  pages =        "1064--1072",
  day =          "30",
  month =        may,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23591",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:07 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 Mar 2014",
}

@Article{Soydas:2014:AOO,
  author =       "Emine Soyda{\c{s}} and U{\u{g}}ur Bozkaya",
  title =        "Assessment of the orbital-optimized coupled-electron
                 pair theory for thermochemistry and kinetics: Improving
                 on {CCSD} and {CEPA(1)}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "14",
  pages =        "1073--1081",
  day =          "30",
  month =        may,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23592",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:07 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "25 Mar 2014",
}

@Article{Hsu:2014:NPS,
  author =       "Po-Jen Hsu",
  title =        "A new perspective of shape recognition to discover the
                 phase transition of finite-size clusters",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "14",
  pages =        "1082--1092",
  day =          "30",
  month =        may,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23593",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:07 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 Mar 2014",
}

@Article{Tsuneda:2014:RIB,
  author =       "Takao Tsuneda and Raman K. Singh",
  title =        "Reactivity index based on orbital energies",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "14",
  pages =        "1093--1100",
  day =          "30",
  month =        may,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23599",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:07 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "17 Apr 2014",
}

@Article{Fu:2014:SNU,
  author =       "Biao Fu and Aleksandr B. Sahakyan and Carlo Camilloni
                 and Gian Gaetano Tartaglia and Emanuele Paci and Amedeo
                 Caflisch and Michele Vendruscolo and Andrea Cavalli",
  title =        "Software News and Updates: {ALMOST}: an all atom
                 molecular simulation toolkit for protein structure
                 determination",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "14",
  pages =        "1101--1105",
  day =          "30",
  month =        may,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23588",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:07 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "27 Mar 2014",
}

@Article{Anonymous:2014:CIVbj,
  author =       "Anonymous",
  title =        "Cover Image, Volume 35, Issue 15",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "15",
  pages =        "i--ii",
  day =          "5",
  month =        jun,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23626",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:09 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "26 Apr 2014",
}

@Article{Anonymous:2014:CIVbk,
  author =       "Anonymous",
  title =        "Cover Image, Volume 35, Issue 15",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "15",
  pages =        "iii--iv",
  day =          "5",
  month =        jun,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23627",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:09 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "26 Apr 2014",
}

@Article{Zhu:2014:TPC,
  author =       "Hui Zhu and Zheng-Wang Qu",
  title =        "Toward product control in ring-opening oligomerization
                 of {9H-9}-borafluorenes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "15",
  pages =        "1107--1110",
  day =          "5",
  month =        jun,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23555",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:09 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Feb 2014",
}

@Article{Xia:2014:IEP,
  author =       "Fei Xia and Dudu Tong and Lifeng Yang and Dayong Wang
                 and Steven C. H. Hoi and Patrice Koehl and Lanyuan Lu",
  title =        "Identifying essential pairwise interactions in elastic
                 network model using the alpha shape theory",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "15",
  pages =        "1111--1121",
  day =          "5",
  month =        jun,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23587",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:09 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 Mar 2014",
}

@Article{Yan:2014:GGA,
  author =       "Xin Yan and Jiabo Li and Qiong Gu and Jun Xu",
  title =        "{gWEGA}: {GPU}-accelerated {WEGA} for molecular
                 superposition and shape comparison",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "15",
  pages =        "1122--1130",
  day =          "5",
  month =        jun,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23603",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:09 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "11 Apr 2014",
}

@Article{Laurent:2014:TUE,
  author =       "Ad{\`e}le D. Laurent and Vitaly N. Glushkov and
                 Thibaut Very and Xavier Assfeld",
  title =        "Toward the understanding of the environmental effects
                 on core ionizations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "15",
  pages =        "1131--1139",
  day =          "5",
  month =        jun,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23604",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:09 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "18 Apr 2014",
}

@Article{Yamabe:2014:MCR,
  author =       "Shinichi Yamabe and Guixiang Zeng and Wei Guan and
                 Shigeyoshi Sakaki",
  title =        "{S$_N$1--S$_N$2} and {S$_N$2--S$_N$3} mechanistic
                 changes revealed by transition states of the hydrolyses
                 of benzyl chlorides and benzenesulfonyl chlorides",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "15",
  pages =        "1140--1148",
  day =          "5",
  month =        jun,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23607",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:09 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "14 Apr 2014",
}

@Article{Carlsen:2014:UOE,
  author =       "Martin Carlsen",
  title =        "Using operators to expand the block matrices forming
                 the {Hessian} of a molecular potential",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "15",
  pages =        "1149--1158",
  day =          "5",
  month =        jun,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23609",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:09 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "16 Apr 2014",
}

@Article{Ekesan:2014:TPE,
  author =       "Solen Ekesan and Seyit Kale and Judith Herzfeld",
  title =        "Transferable pseudoclassical electrons for aufbau of
                 atomic ions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "15",
  pages =        "1159--1164",
  day =          "5",
  month =        jun,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23612",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:09 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "21 Apr 2014",
}

@Article{Anonymous:2014:CIVbl,
  author =       "Anonymous",
  title =        "Cover Image, Volume 35, Issue 16",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "16",
  pages =        "i--ii",
  day =          "15",
  month =        jun,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23634",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:11 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "8 May 2014",
}

@Article{Anonymous:2014:CIVbm,
  author =       "Anonymous",
  title =        "Cover Image, Volume 35, Issue 16",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "16",
  pages =        "iii--iv",
  day =          "15",
  month =        jun,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23635",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:11 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "8 May 2014",
}

@Article{Matta:2014:MBB,
  author =       "Ch{\'e}rif F. Matta",
  title =        "Modeling biophysical and biological properties from
                 the characteristics of the molecular electron density,
                 electron localization and delocalization matrices, and
                 the electrostatic potential",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "16",
  pages =        "1165--1198",
  day =          "15",
  month =        jun,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23608",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:11 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "28 Apr 2014",
}

@Article{DiPasquale:2014:MTS,
  author =       "Nicodemo {Di Pasquale} and Richard J. Gowers and Paola
                 Carbone",
  title =        "A multiple time step scheme for multiresolved models
                 of macromolecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "16",
  pages =        "1199--1207",
  day =          "15",
  month =        jun,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23594",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:11 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "26 Mar 2014",
}

@Article{Mirzoev:2014:SIS,
  author =       "Alexander Mirzoev and Alexander P. Lyubartsev",
  title =        "Systematic implicit solvent coarse graining of
                 dimyristoylphosphatidylcholine lipids",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "16",
  pages =        "1208--1218",
  day =          "15",
  month =        jun,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23610",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:11 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "28 Apr 2014",
}

@Article{Savelyev:2014:AAP,
  author =       "Alexey Savelyev and Alexander D. {MacKerell Jr.}",
  title =        "All-atom polarizable force field for {DNA} based on
                 the classical {Drude} oscillator model",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "16",
  pages =        "1219--1239",
  day =          "15",
  month =        jun,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23611",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:11 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "18 Apr 2014",
}

@Article{Baba:2014:IFM,
  author =       "Takeshi Baba and Ryuhei Harada and Masayoshi Nakano
                 and Yasuteru Shigeta",
  title =        "On the induced-fit mechanism of substrate-enzyme
                 binding structures of nylon-oligomer hydrolase",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "16",
  pages =        "1240--1247",
  day =          "15",
  month =        jun,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23614",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:11 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "21 Apr 2014",
}

@Article{Smith:2014:SES,
  author =       "Phillip V. Smith and Marian W. Radny and G. Ali Shah",
  title =        "Surface electronic structure calculations using the
                 {MBJLDA} potential: Application to {Si(111)2 $ \times $
                 1}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "16",
  pages =        "1248--1254",
  day =          "15",
  month =        jun,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23615",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:11 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "22 Apr 2014",
}

@Article{Hu:2014:SNU,
  author =       "Bingjie Hu and Markus A. Lill",
  title =        "Software News and Updates: {WATsite}: Hydration site
                 prediction program with {PyMOL} interface",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "16",
  pages =        "1255--1260",
  day =          "15",
  month =        jun,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23616",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:11 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "22 Apr 2014",
}

@Article{Anonymous:2014:CIVbn,
  author =       "Anonymous",
  title =        "Cover Image, Volume 35, Issue 17",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "17",
  pages =        "i--ii",
  day =          "30",
  month =        jun,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23647",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:13 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 May 2014",
}

@Article{Anonymous:2014:CIVbo,
  author =       "Anonymous",
  title =        "Cover Image, Volume 35, Issue 17",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "17",
  pages =        "iii--iv",
  day =          "30",
  month =        jun,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23648",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:13 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 May 2014",
}

@Article{Mandado:2014:AER,
  author =       "Marcos Mandado and Nicol{\'a}s Ramos-Berdullas",
  title =        "Analyzing the electric response of molecular
                 conductors using ``electron deformation'' orbitals and
                 occupied-virtual electron transfer",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "17",
  pages =        "1261--1269",
  day =          "30",
  month =        jun,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23595",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:13 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "27 Mar 2014",
}

@Article{Glukhova:2014:MFB,
  author =       "Olga E. Glukhova and Anna S. Kolesnikova and Michael
                 M. Slepchenkov and Vladislav V. Shunaev",
  title =        "Moving of fullerene between potential wells in the
                 external icosahedral shell",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "17",
  pages =        "1270--1277",
  day =          "30",
  month =        jun,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23620",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:13 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "28 Apr 2014",
}

@Article{Wise:2014:NFF,
  author =       "Olivia Wise and Orkid Coskuner",
  title =        "New force field parameters for metalloproteins {I}:
                 Divalent copper ion centers including three histidine
                 residues and an oxygen-ligated amino acid residue",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "17",
  pages =        "1278--1289",
  day =          "30",
  month =        jun,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23622",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:13 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "28 Apr 2014",
}

@Article{Campo-Cacharron:2014:IAU,
  author =       "Alba Campo-Cacharr{\'o}n and Enrique M. Cabaleiro-Lago
                 and Jorge A. Carrazana-Garc{\'\i}a and Jes{\'u}s
                 Rodr{\'\i}guez-Otero",
  title =        "Interaction of aromatic units of amino acids with
                 guanidinium cation: the interplay of $ \pi \cdots \pi
                 $, {XH$ \cdots \pi $} and {M}$^+ \cdots \pi$ contacts",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "17",
  pages =        "1290--1301",
  day =          "30",
  month =        jun,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23623",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:13 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "25 Apr 2014",
}

@Article{Wong:2014:IPI,
  author =       "Kin-Yiu Wong and Yuqing Xu and Darrin M. York",
  title =        "Ab initio path-integral calculations of kinetic and
                 equilibrium isotope effects on base-catalyzed {RNA}
                 transphosphorylation models",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "17",
  pages =        "1302--1316",
  day =          "30",
  month =        jun,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23628",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:13 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "20 May 2014",
}

@Article{Panshenskov:2014:SNU,
  author =       "Mikhail Panshenskov and Ilia A. Solov'yov and Andrey
                 V. Solov'yov",
  title =        "Software News and Updates: Efficient {$3$D} kinetic
                 {Monte Carlo} method for modeling of molecular
                 structure and dynamics",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "17",
  pages =        "1317--1329",
  day =          "30",
  month =        jun,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23613",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:13 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "22 Apr 2014",
}

@Article{Mogo:2014:SNU,
  author =       "C{\'e}sar Mogo and Jo{\~a}o Brand{\~a}o",
  title =        "Software News and Updates: The {READY} program:
                 Building a global potential energy surface and reactive
                 dynamic simulations for the hydrogen combustion",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "17",
  pages =        "1330--1337",
  day =          "30",
  month =        jun,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23621",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:13 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 Apr 2014",
}

@Article{Anonymous:2014:CIVbp,
  author =       "Anonymous",
  title =        "Cover Image, Volume 35, Issue 18",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "18",
  pages =        "i--ii",
  day =          "5",
  month =        jul,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23659",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:14 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "5 Jun 2014",
}

@Article{Anonymous:2014:CIVbq,
  author =       "Anonymous",
  title =        "Cover Image, Volume 35, Issue 18",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "18",
  pages =        "iii--iv",
  day =          "5",
  month =        jul,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23660",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:14 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "5 Jun 2014",
}

@Article{Romero:2014:PDU,
  author =       "Ariadna Blanca Romero and Piotr M. Kowalski and George
                 Beridze and Hartmut Schlenz and Dirk Bosbach",
  title =        "Performance of {DFT+ U} method for prediction of
                 structural and thermodynamic parameters of
                 monazite-type ceramics",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "18",
  pages =        "1339--1346",
  day =          "5",
  month =        jul,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23618",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:14 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 Apr 2014",
}

@Article{Maruyama:2014:MPI,
  author =       "Yutaka Maruyama and Norio Yoshida and Hiroto Tadano
                 and Daisuke Takahashi and Mitsuhisa Sato and Fumio
                 Hirata",
  title =        "Massively parallel implementation of {$3$D-RISM}
                 calculation with volumetric {$3$D-FFT}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "18",
  pages =        "1347--1355",
  day =          "5",
  month =        jul,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23619",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:14 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "28 Apr 2014",
}

@Article{San-Fabian:2014:CAR,
  author =       "Emilio San-Fabi{\'a}n and Federico Moscard{\'o}",
  title =        "Cyclobutadiene automerization and rotation of
                 ethylene: Energetics of the barriers by using
                 spin-polarized wave functions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "18",
  pages =        "1356--1363",
  day =          "5",
  month =        jul,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23630",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:14 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "10 May 2014",
}

@Article{Chong:2014:SDA,
  author =       "Song-Ho Chong and Sihyun Ham",
  title =        "Site-directed analysis on protein hydrophobicity",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "18",
  pages =        "1364--1370",
  day =          "5",
  month =        jul,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23631",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:14 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "10 May 2014",
}

@Article{Gaillard:2014:PDM,
  author =       "Thomas Gaillard and Thomas Simonson",
  title =        "Pairwise decomposition of an {MMGBSA} energy function
                 for computational protein design",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "18",
  pages =        "1371--1387",
  day =          "5",
  month =        jul,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23637",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:14 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 May 2014",
}

@Article{Pierens:2014:NSF,
  author =       "Gregory K. Pierens",
  title =        "{$^1$H} and {$^{13}$C} {NMR} scaling factors for the
                 calculation of chemical shifts in commonly used
                 solvents using density functional theory",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "18",
  pages =        "1388--1394",
  day =          "5",
  month =        jul,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23638",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:14 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 May 2014",
}

@Article{Garcia-Jacas:2014:SNU,
  author =       "C{\'e}sar R. Garc{\'\i}a-Jacas and Yovani
                 Marrero-Ponce and Liesner Acevedo-Mart{\'\i}nez and
                 Stephen J. Barigye and Jos{\'e} R.
                 Vald{\'e}s-Martin{\'\i} and Ernesto Contreras-Torres",
  title =        "Software News and Updates: {QuBiLS--MIDAS}: a parallel
                 free-software for molecular descriptors computation
                 based on multilinear algebraic maps",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "18",
  pages =        "1395--1409",
  day =          "5",
  month =        jul,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23640",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:14 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "2 Jun 2014",
}

@Article{Anonymous:2014:CIVbr,
  author =       "Anonymous",
  title =        "Cover Image, Volume 35, Issue 19",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "19",
  pages =        "i--ii",
  day =          "15",
  month =        jul,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23663",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:16 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "12 Jun 2014",
}

@Article{Anonymous:2014:CIVbs,
  author =       "Anonymous",
  title =        "Cover Image, Volume 35, Issue 19",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "19",
  pages =        "iii--iv",
  day =          "15",
  month =        jul,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23664",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:16 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "12 Jun 2014",
}

@Article{Roston:2014:SRM,
  author =       "Daniel Roston and Amnon Kohen and Dvir Doron and Dan
                 T. Major",
  title =        "Simulations of remote mutants of dihydrofolate
                 reductase reveal the nature of a network of residues
                 coupled to hydride transfer",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "19",
  pages =        "1411--1417",
  day =          "15",
  month =        jul,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23629",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:16 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "2 May 2014",
}

@Article{Dias:2014:MEP,
  author =       "Roberta P. Dias and Lin Li and Thereza A. Soares and
                 Emil Alexov",
  title =        "Modeling the electrostatic potential of asymmetric
                 lipopolysaccharide membranes: The {MEMPOT} algorithm
                 implemented in {DelPhi}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "19",
  pages =        "1418--1429",
  day =          "15",
  month =        jul,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23632",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:16 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "5 May 2014",
}

@Article{Chiang:2014:TBH,
  author =       "Hsin-Lin Chiang and Chun-Jung Chen and Hisashi Okumura
                 and Chin-Kun Hu",
  title =        "Transformation between $ \alpha $-helix and $ \beta
                 $-sheet structures of one and two polyglutamine
                 peptides in explicit water molecules by
                 replica-exchange molecular dynamics simulations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "19",
  pages =        "1430--1437",
  day =          "15",
  month =        jul,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23633",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:16 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "16 May 2014",
}

@Article{Burger:2014:EPT,
  author =       "Steven K. Burger and Paul W. Ayers and Jeremy
                 Schofield",
  title =        "Efficient parameterization of torsional terms for
                 force fields",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "19",
  pages =        "1438--1445",
  day =          "15",
  month =        jul,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23636",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:16 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "16 May 2014",
}

@Article{Futera:2014:RMR,
  author =       "Zden{\v{e}}k Futera and Jaroslav V. Burda",
  title =        "Reaction mechanism of {Ru(II)} piano-stool complexes:
                 Umbrella sampling {QM\slash MM MD} study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "19",
  pages =        "1446--1456",
  day =          "15",
  month =        jul,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23639",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:16 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "28 May 2014",
}

@Article{Marx:2014:MMS,
  author =       "Frans T. I. Marx and Johan H. L. Jordaan and Gerhard
                 Lachmann and Hermanus C. M. Vosloo",
  title =        "A {Molecular} modeling study of the changes of some
                 steric properties of the precatalysts during the olefin
                 metathesis reaction",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "19",
  pages =        "1457--1463",
  day =          "15",
  month =        jul,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23641",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:16 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "28 May 2014",
}

@Article{Marx:2014:CLH,
  author =       "Frans T. I. Marx and Johan H. L. Jordaan and Gerhard
                 Lachmann and Hermanus C. M. Vosloo",
  title =        "A comparison of low and high activity precatalysts: Do
                 the calculated energy barriers during the
                 self-metathesis reaction of 1-{Octene} correlate with
                 the precatalyst metathesis activity?",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "19",
  pages =        "1464--1471",
  day =          "15",
  month =        jul,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23642",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:16 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "27 May 2014",
}

@Article{Anonymous:2014:CIVbt,
  author =       "Anonymous",
  title =        "Cover Image, Volume 35, Issue 20",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "20",
  pages =        "i--ii",
  day =          "30",
  month =        jul,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23667",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:18 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 Jun 2014",
}

@Article{Anonymous:2014:CIVbu,
  author =       "Anonymous",
  title =        "Cover Image, Volume 35, Issue 20",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "20",
  pages =        "iii--iv",
  day =          "30",
  month =        jul,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23668",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:18 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 Jun 2014",
}

@Article{Okoshi:2014:ASC,
  author =       "Masaki Okoshi and Hiromi Nakai",
  title =        "Acceleration of self-consistent field convergence in
                 ab initio molecular dynamics simulation with
                 multiconfigurational wave function",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "20",
  pages =        "1473--1480",
  day =          "30",
  month =        jul,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23617",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:18 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 Apr 2014",
}

@Article{Smeeton:2014:VEL,
  author =       "Lewis C. Smeeton and Mark T. Oakley and Roy L.
                 Johnston",
  title =        "Visualizing energy landscapes with metric
                 disconnectivity graphs",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "20",
  pages =        "1481--1490",
  day =          "30",
  month =        jul,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23643",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:18 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "28 May 2014",
}

@Article{Hu:2014:SCM,
  author =       "Hao Hu and Lin Shen",
  title =        "In silico concurrent multisite {pH} titration in
                 proteins",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "20",
  pages =        "1491--1498",
  day =          "30",
  month =        jul,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23645",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:18 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "2 Jun 2014",
}

@Article{Weinhold:2014:BTH,
  author =       "Frank Weinhold and Paul von Ragu{\'e} Schleyer and
                 William Chadwick McKee",
  title =        "{Bay}-type {H$ \cdots $H} ``bonding'' in
                 cis-$2$-butene and related species: {QTAIM} versus
                 {NBO} description",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "20",
  pages =        "1499--1508",
  day =          "30",
  month =        jul,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23654",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:18 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "12 Jun 2014",
}

@Article{Risthaus:2014:ING,
  author =       "Tobias Risthaus and Marc Steinmetz and Stefan Grimme",
  title =        "Implementation of nuclear gradients of range-separated
                 hybrid density functionals and benchmarking on
                 rotational constants for organic molecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "20",
  pages =        "1509--1516",
  day =          "30",
  month =        jul,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23649",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:18 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "13 Jun 2014",
}

@Article{Hayami:2014:EAC,
  author =       "Masao Hayami and Junji Seino and Hiromi Nakai",
  title =        "Extension of accompanying coordinate expansion and
                 recurrence relation method for general-contraction
                 basis sets",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "20",
  pages =        "1517--1527",
  day =          "30",
  month =        jul,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23646",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:18 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "3 Jun 2014",
}

@Article{Dien:2014:SNU,
  author =       "Hung Dien and Charlotte M. Deane and Bernhard Knapp",
  title =        "Software News and Updates: {Gro2mat}: a package to
                 efficiently read {{\tt gromacs}} output in {MATLAB}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "20",
  pages =        "1528--1531",
  day =          "30",
  month =        jul,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23650",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:18 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "12 Jun 2014",
}

@Article{Anonymous:2014:CIVbv,
  author =       "Anonymous",
  title =        "Cover Image, Volume 35, Issue 21",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "21",
  pages =        "i--ii",
  day =          "5",
  month =        aug,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23681",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:19 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "25 Jun 2014",
}

@Article{Anonymous:2014:CIVbw,
  author =       "Anonymous",
  title =        "Cover Image, Volume 35, Issue 21",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "21",
  pages =        "iii--iv",
  day =          "5",
  month =        aug,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23682",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:19 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "25 Jun 2014",
}

@Article{Campo-Cacharron:2014:IBI,
  author =       "Alba Campo-Cacharr{\'o}n and Enrique M. Cabaleiro-Lago
                 and Jes{\'u}s Rodr{\'\i}guez-Otero",
  title =        "Interaction between ions and substituted buckybowls: a
                 comprehensive computational study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "21",
  pages =        "1533--1544",
  day =          "5",
  month =        aug,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23644",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:19 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "27 May 2014",
}

@Article{Mohammed:2014:DRP,
  author =       "Ahmed A. K. Mohammed and Steven K. Burger and Paul W.
                 Ayers",
  title =        "Drug release by {pH}-responsive molecular tweezers:
                 Atomistic details from molecular modeling",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "21",
  pages =        "1545--1551",
  day =          "5",
  month =        aug,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23652",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:19 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 Jun 2014",
}

@Article{Kessler:2014:MDH,
  author =       "Ji{\v{r}}{\'\i} Kessler and Petr Bou{\v{r}}",
  title =        "Molecular dynamics with helical periodic boundary
                 conditions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "21",
  pages =        "1552--1559",
  day =          "5",
  month =        aug,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23653",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:19 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "10 Jun 2014",
}

@Article{Liu:2014:MDA,
  author =       "Po-Chun Liu and Wei-Ping Hu",
  title =        "The {MC-DFT} approach including the {SCS-MP2} energies
                 to the new minnesota-type functionals",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "21",
  pages =        "1560--1567",
  day =          "5",
  month =        aug,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23656",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:19 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "13 Jun 2014",
}

@Article{Kaur:2014:MIN,
  author =       "Gurpreet Kaur and Vikas",
  title =        "On the mechanism of intramolecular nitrogen-atom
                 hopping in the carbon chain of {C$_6$N} radical: a
                 plausible 3c--4e crossover $ \pi $--long-bond",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "21",
  pages =        "1568--1576",
  day =          "5",
  month =        aug,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23657",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:19 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "13 Jun 2014",
}

@Article{Devereux:2014:SFA,
  author =       "Mike Devereux and Nohad Gresh and Jean-Philip Piquemal
                 and Markus Meuwly",
  title =        "A supervised fitting approach to force field
                 parametrization with application to the {SIBFA}
                 polarizable force field",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "21",
  pages =        "1577--1591",
  day =          "5",
  month =        aug,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23661",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:19 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "25 Jun 2014",
}

@Article{Sakuraba:2014:SNU,
  author =       "Shun Sakuraba and Nobuyuki Matubayasi",
  title =        "Software News and Updates: {Ermod}: Fast and versatile
                 computation software for solvation free energy with
                 approximate theory of solutions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "21",
  pages =        "1592--1608",
  day =          "5",
  month =        aug,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23651",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:19 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "13 Jun 2014",
}

@Article{Anonymous:2014:CIVbx,
  author =       "Anonymous",
  title =        "Cover Image, Volume 35, Issue 22",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "22",
  pages =        "i--ii",
  day =          "15",
  month =        aug,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23691",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:21 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "15 Jul 2014",
}

@Article{Anonymous:2014:CIVby,
  author =       "Anonymous",
  title =        "Cover Image, Volume 35, Issue 22",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "22",
  pages =        "iii--iv",
  day =          "15",
  month =        aug,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23692",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:21 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "15 Jul 2014",
}

@Article{Farahani:2014:RTS,
  author =       "Pooria Farahani and Daniel Roca-Sanju{\'a}n and
                 Francesco Aquilante",
  title =        "Review: a two-scale approach to electron correlation
                 in multiconfigurational perturbation theory",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "22",
  pages =        "1609--1617",
  day =          "15",
  month =        aug,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23666",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:21 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "15 Jul 2014",
}

@Article{Dieterich:2014:GBS,
  author =       "Johannes M. Dieterich and Bernd Hartke",
  title =        "A graph-based short-cut to low-energy structures",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "22",
  pages =        "1618--1620",
  day =          "15",
  month =        aug,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23669",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:21 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 Jun 2014",
}

@Article{Hassan:2014:ITS,
  author =       "Sergio A. Hassan",
  title =        "Implicit treatment of solvent dispersion forces in
                 protein simulations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "22",
  pages =        "1621--1629",
  day =          "15",
  month =        aug,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23655",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:21 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "12 Jun 2014",
}

@Article{Pham:2014:DFT,
  author =       "My-Phuong Pham and Buu Q. Pham and Lam K. Huynh and Ha
                 Q. Pham and Maurice J. Marks and Thanh N. Truong",
  title =        "Density functional theory study on mechanisms of
                 epoxy-phenol curing reaction",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "22",
  pages =        "1630--1640",
  day =          "15",
  month =        aug,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23658",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:21 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "16 Jun 2014",
}

@Article{Ryzhikov:2014:ECB,
  author =       "Maxim R. Ryzhikov and Vladimir A. Slepkov and Svetlana
                 G. Kozlova and Svyatoslav P. Gabuda",
  title =        "Evolution of chemical bonding and electron density
                 rearrangements during {D$_{3h}$ D$_{3d}$} reaction in
                 monolayered {TiS$_2$}: a {QTAIM} and {ELF} study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "22",
  pages =        "1641--1645",
  day =          "15",
  month =        aug,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23662",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:21 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "18 Jun 2014",
}

@Article{Zhang:2014:TSG,
  author =       "Yunju Zhang and Jingyu Sun and Wanqiao Zhang and
                 Yizhen Tang and Rongshun Wang",
  title =        "Theoretical study on the gas phase reaction of
                 propargyl alcohol with hydroxyl radical",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "22",
  pages =        "1646--1656",
  day =          "15",
  month =        aug,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23670",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:21 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "4 Jul 2014",
}

@Article{Zhao:2014:DSE,
  author =       "Pei Zhao and Tao Yang and Yi-Jun Guo and Jing-Shuang
                 Dang and Xiang Zhao and Shigeru Nagase",
  title =        "Dimetallic sulfide endohedral metallofullerene
                 {Sc$_2$S@C$_{76}$}: Density functional theory
                 characterization",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "22",
  pages =        "1657--1663",
  day =          "15",
  month =        aug,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23671",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:21 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 Jun 2014",
}

@Article{Li:2014:EMI,
  author =       "Xinying Li",
  title =        "Erratum: Metalophilic interaction in gold halide:
                 Quantum chemical study of {AuX (X = F--At)}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "22",
  pages =        "1664--1664",
  day =          "15",
  month =        aug,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23665",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:21 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  note =         "See \cite{Li:2014:MIG}.",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "3 Jul 2014",
}

@Article{Anonymous:2014:CIVbz,
  author =       "Anonymous",
  title =        "Cover Image, Volume 35, Issue 23",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "23",
  pages =        "i--ii",
  day =          "5",
  month =        sep,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23695",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:23 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "21 Jul 2014",
}

@Article{Anonymous:2014:CIVca,
  author =       "Anonymous",
  title =        "Cover Image, Volume 35, Issue 23",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "23",
  pages =        "iii--iv",
  day =          "5",
  month =        sep,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23696",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:23 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "21 Jul 2014",
}

@Article{Spivak:2014:ICM,
  author =       "Mariano Spivak and Celestino Angeli and Carmen J.
                 Calzado and Coen de Graaf",
  title =        "Improving the calculation of magnetic coupling
                 constants in {MRPT} methods",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "23",
  pages =        "1665--1671",
  day =          "5",
  month =        sep,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23672",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:23 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "3 Jul 2014",
}

@Article{Zinovjev:2014:ECR,
  author =       "Kirill Zinovjev and I{\~n}aki Tu{\~n}{\'o}n",
  title =        "Exploring chemical reactivity of complex systems with
                 path-based coordinates: Role of the distance metric",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "23",
  pages =        "1672--1681",
  day =          "5",
  month =        sep,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23673",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:23 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Jul 2014",
}

@Article{Zhang:2014:REG,
  author =       "Weihong Zhang and Jianhan Chen",
  title =        "Replica exchange with guided annealing for accelerated
                 sampling of disordered protein conformations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "23",
  pages =        "1682--1689",
  day =          "5",
  month =        sep,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23675",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:23 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "4 Jul 2014",
}

@Article{Yang:2014:VSP,
  author =       "Zhong-Zhi Yang and Jian-Jiang Wang and Dong-Xia Zhao",
  title =        "Valence state parameters of all transition metal atoms
                 in metalloproteins --- development of {ABEEM$ \sigma
                 \pi $} fluctuating charge force field",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "23",
  pages =        "1690--1706",
  day =          "5",
  month =        sep,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23676",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:23 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "9 Jul 2014",
}

@Article{Jahangiri:2014:PDF,
  author =       "Soran Jahangiri and Lemin Cai and Gilles H.
                 Peslherbe",
  title =        "Performance of density-functional tight-binding models
                 in describing hydrogen-bonded anionic-water clusters",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "23",
  pages =        "1707--1715",
  day =          "5",
  month =        sep,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23677",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:23 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "8 Jul 2014",
}

@Article{Hofener:2014:CCF,
  author =       "Sebastian H{\"o}fener",
  title =        "Coupled-cluster frozen-density embedding using
                 resolution of the identity methods",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "23",
  pages =        "1716--1724",
  day =          "5",
  month =        sep,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23679",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:23 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "8 Jul 2014",
}

@Article{Hrda:2014:SNU,
  author =       "Marcela Hrd{\'a} and Tom{\'a}{\v{s}} Kulich and Michal
                 Repisk{\'y} and Jozef Noga and Olga L. Malkina and
                 Vladimir G. Malkin",
  title =        "Software News and Updates: Implementation of the
                 diagonalization-free algorithm in the self-consistent
                 field procedure within the four-component relativistic
                 scheme",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "23",
  pages =        "1725--1737",
  day =          "5",
  month =        sep,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23674",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:23 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "4 Jul 2014",
}

@Article{Anonymous:2014:CIVcb,
  author =       "Anonymous",
  title =        "Cover Image, Volume 35, Issue 24",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "24",
  pages =        "i--ii",
  day =          "15",
  month =        sep,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23709",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:24 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "4 Aug 2014",
}

@Article{Anonymous:2014:CIVcc,
  author =       "Anonymous",
  title =        "Cover Image, Volume 35, Issue 24",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "24",
  pages =        "iii--iv",
  day =          "15",
  month =        sep,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23710",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:24 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "4 Aug 2014",
}

@Article{Jablonski:2014:RBS,
  author =       "Miros{\l}aw Jab{\l}o{\'n}ski",
  title =        "Red and blue shifted hydridic bonds",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "24",
  pages =        "1739--1747",
  day =          "15",
  month =        sep,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23678",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:24 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "10 Jul 2014",
}

@Article{Kingsley:2014:ILI,
  author =       "Laura J. Kingsley and Markus A. Lill",
  title =        "Including ligand-induced protein flexibility into
                 protein tunnel prediction",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "24",
  pages =        "1748--1756",
  day =          "15",
  month =        sep,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23680",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:24 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "5 Jul 2014",
}

@Article{Law:2014:PFE,
  author =       "Sean M. Law and Aaron T. Frank and Charles L. {Brooks
                 III}",
  title =        "{PCASSO}: a fast and efficient {C$\alpha$}-based
                 method for accurately assigning protein secondary
                 structure elements",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "24",
  pages =        "1757--1761",
  day =          "15",
  month =        sep,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23683",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:24 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "4 Jul 2014",
}

@Article{Tsipis:2014:DAS,
  author =       "Athanassios C. Tsipis",
  title =        "{DFT} assessment of the spectroscopic constants and
                 absorption spectra of neutral and charged diatomic
                 species of group 11 and 14 elements",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "24",
  pages =        "1762--1777",
  day =          "15",
  month =        sep,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23684",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:24 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "10 Jul 2014",
}

@Article{Pezeshki:2014:MDS,
  author =       "Soroosh Pezeshki and Hai Lin",
  title =        "Molecular dynamics simulations of ion solvation by
                 flexible-boundary {QM\slash MM}: On-the-fly partial
                 charge transfer between {QM} and {MM} subsystems",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "24",
  pages =        "1778--1788",
  day =          "15",
  month =        sep,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23685",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:24 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 Jul 2014",
}

@Article{Lorenz:2014:BDG,
  author =       "Marco Lorenz and Bartolomeo Civalleri and Lorenzo
                 Maschio and Mauro Sgroi and Daniele Pullini",
  title =        "Benchmarking dispersion and geometrical counterpoise
                 corrections for cost-effective large-scale {DFT}
                 calculations of water adsorption on graphene",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "24",
  pages =        "1789--1800",
  day =          "15",
  month =        sep,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23686",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:24 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 Jul 2014",
}

@Article{Grebner:2014:SNU,
  author =       "Christoph Grebner and Johannes Becker and Daniel Weber
                 and Daniel Bellinger and Maxim Tafipolski and Charlotte
                 Br{\"u}ckner and Bernd Engels",
  title =        "Software News and Updates: {CAST}: a new program
                 package for the accurate characterization of large and
                 flexible molecular systems",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "24",
  pages =        "1801--1807",
  day =          "15",
  month =        sep,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23687",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:24 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 Jul 2014",
}

@Article{Anonymous:2014:CIVcd,
  author =       "Anonymous",
  title =        "Cover Image, Volume 35, Issue 25",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "25",
  pages =        "i--ii",
  day =          "30",
  month =        sep,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23722",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:26 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "21 Aug 2014",
}

@Article{Anonymous:2014:CIVce,
  author =       "Anonymous",
  title =        "Cover Image, Volume 35, Issue 25",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "25",
  pages =        "iii--iv",
  day =          "30",
  month =        sep,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23723",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:26 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "21 Aug 2014",
}

@Article{Pedersen:2014:BSE,
  author =       "Morten N. Pedersen and Erik D. Hedeg{\aa}rd and Jacob
                 Kongsted",
  title =        "Basis set error estimation for {DFT} calculations of
                 electronic g-tensors for transition metal complexes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "25",
  pages =        "1809--1814",
  day =          "30",
  month =        sep,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23688",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:26 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "25 Jul 2014",
}

@Article{Pelloni:2014:CCS,
  author =       "Stefano Pelloni and Inmaculada Garc{\'\i}a Cuesta",
  title =        "{CCSD--CTOCD} static dipole shielding polarizability
                 for quantification of the chiral {NMR} effects in
                 oxaziridine derivatives",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "25",
  pages =        "1815--1823",
  day =          "30",
  month =        sep,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23689",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:26 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "22 Jul 2014",
}

@Article{Koes:2014:SBV,
  author =       "David Ryan Koes and Carlos J. Camacho",
  title =        "Shape-based virtual screening with volumetric aligned
                 molecular shapes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "25",
  pages =        "1824--1834",
  day =          "30",
  month =        sep,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23690",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:26 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "22 Jul 2014",
}

@Article{Negami:2014:CGM,
  author =       "Tatsuki Negami and Kentaro Shimizu and Tohru Terada",
  title =        "Coarse-grained molecular dynamics simulations of
                 protein--ligand binding",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "25",
  pages =        "1835--1845",
  day =          "30",
  month =        sep,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23693",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:26 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "20 Jul 2014",
}

@Article{Nieto:2014:BNM,
  author =       "Carlos T. Nieto and David D{\'\i}ez and Narciso M.
                 Garrido",
  title =        "To be or not to be butterfly: New mechanistic insights
                 in the {Aza--Michael} asymmetric addition of lithium
                 {(R)-N-benzyl-N-($ \alpha $-methylbenzyl)amide}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "25",
  pages =        "1846--1853",
  day =          "30",
  month =        sep,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23694",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:26 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "22 Jul 2014",
}

@Article{Garay:2014:FAC,
  author =       "Pablo G. Garay and Osvaldo A. Martin and Harold A.
                 Scheraga and Jorge A. Vila",
  title =        "Factors affecting the computation of the {$^{13}$C}
                 shielding in disaccharides",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "25",
  pages =        "1854--1864",
  day =          "30",
  month =        sep,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23697",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:26 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "28 Jul 2014",
}

@Article{Zerbetto:2014:LSF,
  author =       "Mirco Zerbetto and Andrea Piserchia and Diego
                 Frezzato",
  title =        "Looking for some free energy? {Call} {JEFREE}
                 (\ldots)",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "25",
  pages =        "1865--1881",
  day =          "30",
  month =        sep,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23701",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Aug 27 06:34:26 MDT 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "3 Aug 2014",
}

@Article{Anonymous:2014:CIVcf,
  author =       "Anonymous",
  title =        "Cover Image, Volume 35, Issue 26",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "26",
  pages =        "i--ii",
  day =          "5",
  month =        oct,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23731",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Nov 29 05:17:35 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "2 Sep 2014",
}

@Article{Anonymous:2014:CIVcg,
  author =       "Anonymous",
  title =        "Cover Image, Volume 35, Issue 26",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "26",
  pages =        "iii--iv",
  day =          "5",
  month =        oct,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23732",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Nov 29 05:17:35 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "2 Sep 2014",
}

@Article{Eskandari:2014:HHI,
  author =       "Kiamars Eskandari and Christian {Van Alsenoy}",
  title =        "Hydrogen--hydrogen interaction in planar biphenyl: a
                 theoretical study based on the interacting quantum
                 atoms and {Hirshfeld} atomic energy partitioning
                 methods",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "26",
  pages =        "1883--1889",
  day =          "5",
  month =        oct,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23698",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Nov 29 05:17:35 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "29 Jul 2014",
}

@Article{Le:2014:SIK,
  author =       "Thong Nguyen-Minh Le and Bin Liu and Lam K. Huynh",
  title =        "{SurfKin}: an ab initio kinetic code for modeling
                 surface reactions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "26",
  pages =        "1890--1899",
  day =          "5",
  month =        oct,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23704",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Nov 29 05:17:35 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "11 Aug 2014",
}

@Article{Wenzel:2014:CCL,
  author =       "Jan Wenzel and Michael Wormit and Andreas Dreuw",
  title =        "Calculating core-level excitations and {X}-ray
                 absorption spectra of medium-sized closed-shell
                 molecules with the algebraic--diagrammatic construction
                 scheme for the polarization propagator",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "26",
  pages =        "1900--1915",
  day =          "5",
  month =        oct,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23703",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Nov 29 05:17:35 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Aug 2014",
}

@Article{Rezapour:2014:MSU,
  author =       "Mohammad Reza Rezapour and Arunkumar Chitteth Rajan
                 and Kwang S. Kim",
  title =        "Molecular sensing using armchair graphene nanoribbon",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "26",
  pages =        "1916--1920",
  day =          "5",
  month =        oct,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23705",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Nov 29 05:17:35 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "13 Aug 2014",
}

@Article{Matanovic:2014:ADF,
  author =       "Ivana Matanovi{\'c} and Plamen Atanassov and Boris
                 Kiefer and Fernando H. Garzon and Neil J. Henson",
  title =        "Applicability of density functional theory in
                 reproducing accurate vibrational spectra of surface
                 bound species",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "26",
  pages =        "1921--1929",
  day =          "5",
  month =        oct,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23707",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Nov 29 05:17:35 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "28 Aug 2014",
}

@Article{Baldovi:2014:LEU,
  author =       "Jos{\'e} J. Baldov{\'\i} and Juan M. Clemente-Juan and
                 Eugenio Coronado and Alejandro Gaita-Ari{\~n}o and
                 Andrew Palii",
  title =        "Letters to the {Editor}: An updated version of the
                 computational package {SIMPRE} that uses the standard
                 conventions for {Stevens} crystal field parameters",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "26",
  pages =        "1930--1934",
  day =          "5",
  month =        oct,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23699",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Nov 29 05:17:35 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "3 Aug 2014",
}

@Article{Karbowiak:2014:LES,
  author =       "Miros{\l}aw Karbowiak and Czes{\l}aw Rudowicz",
  title =        "Letters to the {Editor}: Software package {SIMPRE} ---
                 Revisited",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "26",
  pages =        "1935--1941",
  day =          "5",
  month =        oct,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23700",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Nov 29 05:17:35 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Aug 2014",
}

@Article{Anonymous:2014:CIVch,
  author =       "Anonymous",
  title =        "Cover Image, Volume 35, Issue 27",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "27",
  pages =        "i--ii",
  day =          "15",
  month =        oct,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23746",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Nov 29 05:17:37 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "13 Sep 2014",
}

@Article{Anonymous:2014:CIVci,
  author =       "Anonymous",
  title =        "Cover Image, Volume 35, Issue 27",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "27",
  pages =        "iii--iv",
  day =          "15",
  month =        oct,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23747",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Nov 29 05:17:37 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "13 Sep 2014",
}

@Article{Hoffmann:2014:IID,
  author =       "Alexander Hoffmann and Richard Grunzke and Sonja
                 Herres-Pawlis",
  title =        "Insights into the influence of dispersion correction
                 in the theoretical treatment of guanidine--quinoline
                 {copper(I)} complexes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "27",
  pages =        "1943--1950",
  day =          "15",
  month =        oct,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23706",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Nov 29 05:17:37 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "13 Aug 2014",
}

@Article{Nantasenamat:2014:IOS,
  author =       "Chanin Nantasenamat and Saw Simeon and Wiwat
                 Owasirikul and Napat Songtawee and Maris Lapins and
                 Virapong Prachayasittikul and Jarl E. S. Wikberg",
  title =        "Illuminating the origins of spectral properties of
                 green fluorescent proteins via proteochemometric and
                 molecular modeling",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "27",
  pages =        "1951--1966",
  day =          "15",
  month =        oct,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23708",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Nov 29 05:17:37 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "12 Aug 2014",
}

@Article{Liu:2014:ASM,
  author =       "Xiao-Jing Liu and Ian Hamilton",
  title =        "Adsorption of small molecules on helical gold
                 nanorods: a relativistic density functional study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "27",
  pages =        "1967--1976",
  day =          "15",
  month =        oct,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23711",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Nov 29 05:17:37 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "11 Aug 2014",
}

@Article{Shukla:2014:PWD,
  author =       "Manoj K. Shukla and Frances Hill",
  title =        "Plane-wave density functional theory investigation of
                 adsorption of 2,4,6-trinitrotoluene on
                 {Al}-hydroxylated (0001) surface of ($ 4 \times 4$) $
                 \alpha $-alumina",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "27",
  pages =        "1977--1985",
  day =          "15",
  month =        oct,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23712",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Nov 29 05:17:37 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "13 Aug 2014",
}

@Article{Chen:2014:ESN,
  author =       "Wei Chen and Jana K. Shen",
  title =        "Effects of system net charge and electrostatic
                 truncation on all-atom constant {pH} molecular
                 dynamics",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "27",
  pages =        "1986--1996",
  day =          "15",
  month =        oct,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23713",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Nov 29 05:17:37 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "21 Aug 2014",
}

@Article{Wu:2014:SNU,
  author =       "Emilia L. Wu and Xi Cheng and Sunhwan Jo and Huan Rui
                 and Kevin C. Song and Eder M. D{\'a}vila-Contreras and
                 Yifei Qi and Jumin Lee and Viviana Monje-Galvan and
                 Richard M. Venable and Jeffery B. Klauda and Wonpil
                 Im",
  title =        "Software News and Updates: {CHARMM--GUI Membrane
                 Builder} toward realistic biological membrane
                 simulations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "27",
  pages =        "1997--2004",
  day =          "15",
  month =        oct,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23702",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Nov 29 05:17:37 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Aug 2014",
}

@Article{DiDomizio:2014:SNU,
  author =       "Alessandro {Di Domizio} and Alessandro Vitriolo and
                 Giulio Vistoli and Alessandro Pedretti",
  title =        "Software News and Updates: {SPILLO--PBSS}: Detecting
                 hidden binding sites within protein {$3$D}-structures
                 through a flexible structure-based approach",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "27",
  pages =        "2005--2017",
  day =          "15",
  month =        oct,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23714",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Nov 29 05:17:37 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Sep 2014",
}

@Article{Anonymous:2014:CIVcj,
  author =       "Anonymous",
  title =        "Cover Image, Volume 35, Issue 28",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "28",
  pages =        "i--ii",
  day =          "30",
  month =        oct,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23749",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Nov 29 05:17:41 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "22 Sep 2014",
}

@Article{Anonymous:2014:CIVck,
  author =       "Anonymous",
  title =        "Cover Image, Volume 35, Issue 28",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "28",
  pages =        "iii--iv",
  day =          "30",
  month =        oct,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23750",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Nov 29 05:17:41 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "22 Sep 2014",
}

@Article{Galano:2014:KRM,
  author =       "Annia Galano and Juan Ra{\'u}l Alvarez-Idaboy",
  title =        "Kinetics of radical-molecule reactions in aqueous
                 solution: a benchmark study of the performance of
                 density functional methods",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "28",
  pages =        "2019--2026",
  day =          "30",
  month =        oct,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23715",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Nov 29 05:17:41 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "21 Aug 2014",
}

@Article{Setzler:2014:SIG,
  author =       "Julia Setzler and Carolin Seith and Martin Brieg and
                 Wolfgang Wenzel",
  title =        "{SLIM}: an improved generalized {Born} implicit
                 membrane model",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "28",
  pages =        "2027--2039",
  day =          "30",
  month =        oct,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23717",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Nov 29 05:17:41 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "22 Sep 2014",
}

@Article{Lyons:2014:PBC,
  author =       "James Lyons and Abdollah Dehzangi and Rhys Heffernan
                 and Alok Sharma and Kuldip Paliwal and Abdul Sattar and
                 Yaoqi Zhou and Yuedong Yang",
  title =        "Predicting backbone {C$ \alpha $} angles and dihedrals
                 from protein sequences by stacked sparse auto-encoder
                 deep neural network",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "28",
  pages =        "2040--2046",
  day =          "30",
  month =        oct,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23718",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Nov 29 05:17:41 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "12 Sep 2014",
}

@Article{Arfeen:2014:ICC,
  author =       "Minhajul Arfeen and Dhilon S. Patel and Sheenu Abbat
                 and Nikhil Taxak and Prasad V. Bharatam",
  title =        "Importance of cytochromes in cyclization reactions:
                 Quantum chemical study on a model reaction of proguanil
                 to cycloguanil",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "28",
  pages =        "2047--2055",
  day =          "30",
  month =        oct,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23719",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Nov 29 05:17:41 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "5 Sep 2014",
}

@Article{Limpanuparb:2014:RCO,
  author =       "Taweetham Limpanuparb and Josh Milthorpe and Alistair
                 P. Rendell",
  title =        "Resolutions of the {Coulomb} operator: {VIII}.
                 {Parallel} implementation using the modern programming
                 language {X10}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "28",
  pages =        "2056--2069",
  day =          "30",
  month =        oct,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23720",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Nov 29 05:17:41 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "11 Sep 2014",
}

@Article{Andersson:2014:PHE,
  author =       "Martin P. Andersson and Susan L. S. Stipp",
  title =        "Predicting hydration energies for multivalent ions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "28",
  pages =        "2070--2075",
  day =          "30",
  month =        oct,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23733",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Nov 29 05:17:41 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "11 Sep 2014",
}

@Article{Riahi:2014:SNU,
  author =       "Saleh Riahi and Christopher N. Rowley",
  title =        "Software News and Updates: The {CHARMM--TURBOMOLE}
                 interface for efficient and accurate {QM\slash MM}
                 molecular dynamics, free energies, and excited state
                 properties",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "28",
  pages =        "2076--2086",
  day =          "30",
  month =        oct,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23716",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Nov 29 05:17:41 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Sep 2014",
}

@Article{Anonymous:2014:CIVcl,
  author =       "Anonymous",
  title =        "Cover Image, Volume 35, Issue 29",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "29",
  pages =        "i--ii",
  day =          "5",
  month =        nov,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23754",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Nov 29 05:17:44 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "26 Sep 2014",
}

@Article{Anonymous:2014:CIVcm,
  author =       "Anonymous",
  title =        "Cover Image, Volume 35, Issue 29",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "29",
  pages =        "iii--iv",
  day =          "5",
  month =        nov,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23755",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Nov 29 05:17:44 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "26 Sep 2014",
}

@Article{Pol-Fachin:2014:EVG,
  author =       "Laercio Pol-Fachin and Hugo Verli and Roberto D.
                 Lins",
  title =        "Extension and validation of the {GROMOS 53A6$_{glyc}$}
                 parameter set for glycoproteins",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "29",
  pages =        "2087--2095",
  day =          "5",
  month =        nov,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23721",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Nov 29 05:17:44 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "5 Sep 2014",
}

@Article{Gresh:2014:PMM,
  author =       "Nohad Gresh and Krystel {El Hage} and David Perahia
                 and Jean-Philip Piquemal and Catherine Berthomieu and
                 Doroth{\'e}e Berthomieu",
  title =        "Polarizable molecular mechanics studies of
                 {Cu(I)\slash Zn(II)} superoxide dismutase: Bimetallic
                 binding site and structured waters",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "29",
  pages =        "2096--2106",
  day =          "5",
  month =        nov,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23724",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Nov 29 05:17:44 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "11 Sep 2014",
}

@Article{Alberto:2014:ESI,
  author =       "Marta E. Alberto and Gloria Mazzone and Angelo D.
                 Quartarolo and Flavio Fortes Ramos Sousa and Emilia
                 Sicilia and Nino Russo",
  title =        "Electronic spectra and intersystem spin-orbit coupling
                 in 1,2- and 1,3-squaraines",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "29",
  pages =        "2107--2113",
  day =          "5",
  month =        nov,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23725",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Nov 29 05:17:44 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Sep 2014",
}

@Article{Lucas:2014:UCM,
  author =       "Xavier Lucas and Stefan G{\"u}nther",
  title =        "Using chiral molecules as an approach to address
                 low-druggability recognition sites",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "29",
  pages =        "2114--2121",
  day =          "5",
  month =        nov,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23726",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Nov 29 05:17:44 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "16 Sep 2014",
}

@Article{Sala:2014:SET,
  author =       "Oliver Sala and Hans Peter L{\"u}thi and Antonio
                 Togni",
  title =        "The solvent effect on two competing reaction
                 mechanisms involving hypervalent iodine reagents ($
                 \lambda^3$-iodanes): Facing the limit of the stationary
                 quantum chemical approach",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "29",
  pages =        "2122--2131",
  day =          "5",
  month =        nov,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23727",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Nov 29 05:17:44 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "15 Sep 2014",
}

@Article{Yamagishi:2014:NSA,
  author =       "Junya Yamagishi and Noriaki Okimoto and Gentaro
                 Morimoto and Makoto Taiji",
  title =        "A new set of atomic radii for accurate estimation of
                 solvation free energy by {Poisson--Boltzmann} solvent
                 model",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "29",
  pages =        "2132--2139",
  day =          "5",
  month =        nov,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23728",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Nov 29 05:17:44 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "15 Sep 2014",
}

@Article{Fernandez:2014:COA,
  author =       "Israel Fern{\'a}ndez and Lando P. Wolters and F.
                 Matthias Bickelhaupt",
  title =        "Controlling the oxidative addition of aryl halides to
                 {Au(I)}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "29",
  pages =        "2140--2145",
  day =          "5",
  month =        nov,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23734",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Nov 29 05:17:44 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "26 Sep 2014",
}

@Article{Hoffmann:2014:GOB,
  author =       "Alexander Hoffmann and Martin Rohrm{\"u}ller and Anton
                 Jesser and Ines dos Santos Vieira and Wolf Gero Schmidt
                 and Sonja Herres-Pawlis",
  title =        "Geometrical and optical benchmarking of {copper(II)}
                 guanidine--quinoline complexes: Insights from {TD--DFT}
                 and many-body perturbation theory (part {II})",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "29",
  pages =        "2146--2161",
  day =          "5",
  month =        nov,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23740",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Nov 29 05:17:44 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  note =         "See corrigendum \cite{Hoffmann:2015:ECG}.",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "25 Sep 2014",
}

@Article{Anonymous:2014:CIVcn,
  author =       "Anonymous",
  title =        "Cover Image, Volume 35, Issue 30",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "30",
  pages =        "i--ii",
  day =          "15",
  month =        nov,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23759",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Nov 29 05:17:46 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "18 Oct 2014",
}

@Article{Anonymous:2014:CIVco,
  author =       "Anonymous",
  title =        "Cover Image, Volume 35, Issue 30",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "30",
  pages =        "iii--iv",
  day =          "15",
  month =        nov,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23760",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Nov 29 05:17:46 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "18 Oct 2014",
}

@Article{Fukuda:2014:EPS,
  author =       "Ryoichi Fukuda and Masahiro Ehara",
  title =        "Efficiency of perturbation-selection and its orbital
                 dependence in the {SAC--CI} calculations for valence
                 excitations of medium-size molecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "30",
  pages =        "2163--2176",
  day =          "15",
  month =        nov,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23729",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Nov 29 05:17:46 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "15 Sep 2014",
}

@Article{Zhao:2014:CBP,
  author =       "Huiying Zhao and Yuedong Yang and Mark von Itzstein
                 and Yaoqi Zhou",
  title =        "Carbohydrate-binding protein identification by
                 coupling structural similarity searching with binding
                 affinity prediction",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "30",
  pages =        "2177--2183",
  day =          "15",
  month =        nov,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23730",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Nov 29 05:17:46 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "15 Sep 2014",
}

@Article{Falklof:2014:DBK,
  author =       "Olle Falkl{\"o}f and Bo Durbeej",
  title =        "Distinguishing between keto--enol and acid--base forms
                 of firefly oxyluciferin through calculation of
                 excited-state equilibrium constants",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "30",
  pages =        "2184--2194",
  day =          "15",
  month =        nov,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23735",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Nov 29 05:17:46 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "16 Sep 2014",
}

@Article{Yamabe:2014:DSP,
  author =       "Shinichi Yamabe and Guixiang Zeng and Wei Guan and
                 Shigeyoshi Sakaki",
  title =        "A {DFT} study on proton transfers in hydrolysis
                 reactions of phosphate dianion and sulfate monoanion",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "30",
  pages =        "2195--2204",
  day =          "15",
  month =        nov,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23736",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Nov 29 05:17:46 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 Sep 2014",
}

@Article{Heit:2014:ESG,
  author =       "Yonaton Heit and Gregory J. O. Beran",
  title =        "Exploiting space-group symmetry in fragment-based
                 molecular crystal calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "30",
  pages =        "2205--2214",
  day =          "15",
  month =        nov,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23737",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Nov 29 05:17:46 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "30 Sep 2014",
}

@Article{Voelz:2014:BIC,
  author =       "Vincent A. Voelz and Guangfeng Zhou",
  title =        "{Bayesian} inference of conformational state
                 populations from computational models and sparse
                 experimental observables",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "30",
  pages =        "2215--2224",
  day =          "15",
  month =        nov,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23738",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Nov 29 05:17:46 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 Sep 2014",
}

@Article{Berco:2014:SHT,
  author =       "Dan Berco and Chin-Kun Hu",
  title =        "A spherical harmonic transform spectral analysis of a
                 localized surface plasmon on a gold nano shell",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "30",
  pages =        "2225--2230",
  day =          "15",
  month =        nov,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23741",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Nov 29 05:17:46 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  note =         "See corrigendum \cite{Anonymous:2015:ECS}.",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "18 Oct 2014",
}

@Article{Anonymous:2014:CIVcp,
  author =       "Anonymous",
  title =        "Cover Image, Volume 35, Issue 31",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "31",
  pages =        "i--ii",
  day =          "5",
  month =        dec,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23768",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Nov 29 05:17:48 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "25 Oct 2014",
}

@Article{Anonymous:2014:CIVcq,
  author =       "Anonymous",
  title =        "Cover Image, Volume 35, Issue 31",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "31",
  pages =        "iii--iv",
  day =          "5",
  month =        dec,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23769",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Nov 29 05:17:48 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "25 Oct 2014",
}

@Article{Fu:2014:MIN,
  author =       "Bing Fu and Li Chen and Feifei Wang and Yiqun Xie and
                 Xiang Ye",
  title =        "Melting of icosahedral nickel clusters under
                 hydrostatic pressure",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "31",
  pages =        "2231--2238",
  day =          "5",
  month =        dec,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23739",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Nov 29 05:17:48 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "21 Sep 2014",
}

@Article{vonAppen:2014:IMS,
  author =       "J{\"o}rg von Appen and Richard Dronskowski and Aurab
                 Chakrabarty and Tilmann Hickel and Robert Spatschek and
                 J{\"o}rg Neugebauer",
  title =        "Impact of {Mn} on the solution enthalpy of hydrogen in
                 austenitic {Fe--Mn} alloys: a first-principles study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "31",
  pages =        "2239--2244",
  day =          "5",
  month =        dec,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23742",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Nov 29 05:17:48 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 Sep 2014",
}

@Article{Larsen:2014:GMI,
  author =       "Adrien B. Larsen and Jeffrey R. Wagner and Saugat
                 Kandel and Romelia Salomon-Ferrer and Nagarajan Vaidehi
                 and Abhinandan Jain",
  title =        "{GneimoSim}: a modular internal coordinates molecular
                 dynamics simulation package",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "31",
  pages =        "2245--2255",
  day =          "5",
  month =        dec,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23743",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Nov 29 05:17:48 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "26 Sep 2014",
}

@Article{Zeller:2014:ECR,
  author =       "Fabian Zeller and Martin Zacharias",
  title =        "Efficient calculation of relative binding free
                 energies by umbrella sampling perturbation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "31",
  pages =        "2256--2262",
  day =          "5",
  month =        dec,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23744",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Nov 29 05:17:48 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "29 Sep 2014",
}

@Article{Carter:2014:VWC,
  author =       "Damien J. Carter and Andrew L. Rohl",
  title =        "{van der Waals} corrected density functional
                 calculations of the adsorption of benzene on the {Cu}
                 (111) surface",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "31",
  pages =        "2263--2271",
  day =          "5",
  month =        dec,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23745",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Nov 29 05:17:48 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "6 Oct 2014",
}

@Article{Hernandez-Esparza:2014:GBA,
  author =       "Raymundo Hern{\'a}ndez-Esparza and Sol-Milena
                 Mej{\'\i}a-Chica and Andy D. Zapata-Escobar and Alfredo
                 Guevara-Garc{\'\i}a and Apolinar Mart{\'\i}nez-Melchor
                 and Julio-M. Hern{\'a}ndez-P{\'e}rez and Rubicelia
                 Vargas and Jorge Garza",
  title =        "Grid-based algorithm to search critical points, in the
                 electron density, accelerated by graphics processing
                 units",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "31",
  pages =        "2272--2278",
  day =          "5",
  month =        dec,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23752",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Nov 29 05:17:48 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "25 Oct 2014",
}

@Article{Anonymous:2014:CIVcr,
  author =       "Anonymous",
  title =        "Cover Image, Volume 35, Issue 32",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "32",
  pages =        "i--ii",
  day =          "15",
  month =        dec,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23779",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Nov 29 05:17:51 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "8 Nov 2014",
}

@Article{Anonymous:2014:CIVcs,
  author =       "Anonymous",
  title =        "Cover Image, Volume 35, Issue 32",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "32",
  pages =        "iii--iv",
  day =          "15",
  month =        dec,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23780",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Nov 29 05:17:51 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "8 Nov 2014",
}

@Article{Don:2014:RSS,
  author =       "Charleen G. Don and Sereina Riniker",
  title =        "Review: Scents and sense: In silico perspectives on
                 olfactory receptors",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "32",
  pages =        "2279--2287",
  day =          "15",
  month =        dec,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23757",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Nov 29 05:17:51 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "18 Oct 2014",
}

@Article{Grande-Aztatzi:2014:SES,
  author =       "Rafael Grande-Aztatzi and Paulina R.
                 Mart{\'\i}nez-Alanis and Jos{\'e} Luis Cabellos and
                 Edison Osorio and Ana Mart{\'\i}nez and Gabriel
                 Merino",
  title =        "Structural evolution of small gold clusters doped by
                 one and two boron atoms",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "32",
  pages =        "2288--2296",
  day =          "15",
  month =        dec,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23748",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Nov 29 05:17:51 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "3 Oct 2014",
}

@Article{Karolak:2014:ESS,
  author =       "Aleksandra Karolak and Arjan van der Vaart",
  title =        "Enhanced sampling simulations of {DNA} step
                 parameters",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "32",
  pages =        "2297--2304",
  day =          "15",
  month =        dec,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23751",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Nov 29 05:17:51 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "9 Oct 2014",
}

@Article{Romo:2014:LOO,
  author =       "Tod D. Romo and Nicholas Leioatts and Alan
                 Grossfield",
  title =        "Lightweight object oriented structure analysis: Tools
                 for building tools to analyze molecular dynamics
                 simulations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "32",
  pages =        "2305--2318",
  day =          "15",
  month =        dec,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23753",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Nov 29 05:17:51 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "18 Oct 2014",
}

@Article{Reif:2014:MDS,
  author =       "Maria M. Reif and Chris Oostenbrink",
  title =        "Molecular dynamics simulation of configurational
                 ensembles compatible with experimental {FRET}
                 efficiency data through a restraint on instantaneous
                 {FRET} efficiencies",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "32",
  pages =        "2319--2332",
  day =          "15",
  month =        dec,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23756",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Nov 29 05:17:51 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "22 Oct 2014",
}

@Article{Vogt:2014:WIS,
  author =       "Natalja Vogt and Jean Demaison and J{\"u}rgen Vogt and
                 Heinz Dieter Rudolph",
  title =        "Why it is sometimes difficult to determine the
                 accurate position of a hydrogen atom by the
                 semiexperimental method: Structure of molecules
                 containing the {OH} or the {CH$_3$} group",
  journal =      j-J-COMPUT-CHEM,
  volume =       "35",
  number =       "32",
  pages =        "2333--2342",
  day =          "15",
  month =        dec,
  year =         "2014",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23758",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Nov 29 05:17:51 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "18 Oct 2014",
}

@Article{Anonymous:2015:CIVa,
  author =       "Anonymous",
  title =        "Cover Image, Volume 36, Issue 1",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "1",
  pages =        "i--ii",
  day =          "5",
  month =        jan,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23794",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Nov 29 05:17:56 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "22 Nov 2014",
}

@Article{Anonymous:2015:CIVb,
  author =       "Anonymous",
  title =        "Cover Image, Volume 36, Issue 1",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "1",
  pages =        "iii--iv",
  day =          "5",
  month =        jan,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23795",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Nov 29 05:17:56 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "22 Nov 2014",
}

@Article{Rovigatti:2015:CBP,
  author =       "Lorenzo Rovigatti and Petr {\v{S}}ulc and Istv{\'a}n
                 Z. Reguly and Flavio Romano",
  title =        "A comparison between parallelization approaches in
                 molecular dynamics simulations on {GPUs}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "1",
  pages =        "1--8",
  day =          "5",
  month =        jan,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23763",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Nov 29 05:17:56 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "30 Oct 2014",
}

@Article{Ricca:2015:CDI,
  author =       "Chiara Ricca and Armelle Ringued{\'e} and Michel
                 Cassir and Carlo Adamo and Frederic Labat",
  title =        "A comprehensive {DFT} investigation of bulk and
                 low-index surfaces of {ZrO$_2$} polymorphs",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "1",
  pages =        "9--21",
  day =          "5",
  month =        jan,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23761",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Nov 29 05:17:56 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "21 Oct 2014",
}

@Article{Song:2015:ODO,
  author =       "Qi Song and Zhenyi Jiang and Zhiyong Zhang and Yuqing
                 Hou and Xiaodong Zhang",
  title =        "From orientation disordered to ordered --- an ab
                 initio simulation on ammonia borane phase transition
                 within {van der Waals} corrections",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "1",
  pages =        "22--32",
  day =          "5",
  month =        jan,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23762",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Nov 29 05:17:56 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "18 Oct 2014",
}

@Article{Kim:2015:PRP,
  author =       "Hyungjun Kim and Joungwon Park and Yoon Sup Lee",
  title =        "Prediction of the reduction potential of
                 {tris(2,2$^\prime $-bipyridinyl)iron(III\slash II)}
                 derivatives",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "1",
  pages =        "33--41",
  day =          "5",
  month =        jan,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23766",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Nov 29 05:17:56 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "28 Oct 2014",
}

@Article{Kirilchuk:2015:MPF,
  author =       "Andrey A. Kirilchuk and Aleksandr A. Yurchenko and
                 Aleksandr N. Kostyuk and Alexander B. Rozhenko",
  title =        "1,2-migration in {$N$}-phosphano functionalized
                 {$N$}-heterocyclic carbenes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "1",
  pages =        "42--48",
  day =          "5",
  month =        jan,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23767",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Nov 29 05:17:56 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "3 Nov 2014",
}

@Article{Yan:2015:PPB,
  author =       "Chengfei Yan and Xiaoqin Zou",
  title =        "Predicting peptide binding sites on protein surfaces
                 by clustering chemical interactions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "1",
  pages =        "49--61",
  day =          "5",
  month =        jan,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23771",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Nov 29 05:17:56 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "3 Nov 2014",
}

@Article{Weidlich:2015:SNU,
  author =       "Iwona E. Weidlich and Yuri Pevzner and Benjamin T.
                 Miller and Igor V. Filippov and H. Lee Woodcock and
                 Bernard R. Brooks",
  title =        "Software News and Updates: Development and
                 implementation of {(Q)SAR} modeling within the
                 {CHARMMing} web-user interface",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "1",
  pages =        "62--67",
  day =          "5",
  month =        jan,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23765",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Nov 29 05:17:56 MST 2014",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "3 Nov 2014",
}

@Article{Anonymous:2015:CIVc,
  author =       "Anonymous",
  title =        "Cover Image, Volume 36, Issue 2",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "2",
  pages =        "i--ii",
  day =          "15",
  month =        jan,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23809",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 6 15:50:38 MST 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "13 Dec 2014",
}

@Article{Anonymous:2015:CIVd,
  author =       "Anonymous",
  title =        "Cover Image, Volume 36, Issue 2",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "2",
  pages =        "iii--iv",
  day =          "15",
  month =        jan,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23810",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 6 15:50:38 MST 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "13 Dec 2014",
}

@Article{Anonymous:2015:CIVe,
  author =       "Anonymous",
  title =        "Cover Image, Volume 36, Issue 2",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "2",
  pages =        "v--vi",
  day =          "15",
  month =        jan,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23815",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 6 15:50:38 MST 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "16 Dec 2014",
}

@Article{Galstyan:2015:CPV,
  author =       "Gegham Galstyan and Ernst-Walter Knapp",
  title =        "Computing {pK$_A$} values of hexa-aqua transition
                 metal complexes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "2",
  pages =        "69--78",
  day =          "15",
  month =        jan,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23764",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 6 15:50:38 MST 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 Oct 2014",
}

@Article{Betz:2015:PAO,
  author =       "Robin M. Betz and Ross C. Walker",
  title =        "{Paramfit}: Automated optimization of force field
                 parameters for molecular dynamics simulations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "2",
  pages =        "79--87",
  day =          "15",
  month =        jan,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23775",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 6 15:50:38 MST 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "21 Nov 2014",
}

@Article{Sure:2015:SSR,
  author =       "Rebecca Sure and Ralf Tonner and Peter Schwerdtfeger",
  title =        "A systematic study of rare gas atoms encapsulated in
                 small fullerenes using dispersion corrected density
                 functional theory",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "2",
  pages =        "88--96",
  day =          "15",
  month =        jan,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23787",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 6 15:50:38 MST 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "13 Dec 2014",
}

@Article{Harada:2015:PFP,
  author =       "Ryuhei Harada and Tomotake Nakamura and Yu Takano and
                 Yasuteru Shigeta",
  title =        "Protein folding pathways extracted by {OFLOOD}:
                 {Outlier FLOODing} method",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "2",
  pages =        "97--102",
  day =          "15",
  month =        jan,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23773",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 6 15:50:38 MST 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "3 Nov 2014",
}

@Article{Clote:2015:EDR,
  author =       "Peter Clote",
  title =        "Expected degree for {RNA} secondary structure
                 networks",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "2",
  pages =        "103--117",
  day =          "15",
  month =        jan,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23776",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 6 15:50:38 MST 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Nov 2014",
}

@Article{Muhammad:2015:HDH,
  author =       "Shabbir Muhammad and Ahmad Irfan and Mohd Shkir and
                 Aijaz R. Chaudhry and Abul Kalam and Salem AlFaify and
                 Abdullah G. Al-Sehemi and A. E. Al-Salami and I. S.
                 Yahia and Hong-Liang Xu and Zhong-Min Su",
  title =        "How does hybrid bridging core modification enhance the
                 nonlinear optical properties in donor-$ \pi $-acceptor
                 configuration? {A} case study of dinitrophenol
                 derivatives",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "2",
  pages =        "118--128",
  day =          "15",
  month =        jan,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23777",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 6 15:50:38 MST 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "10 Nov 2014",
}

@Article{Kaliman:2015:SNU,
  author =       "Ilya A. Kaliman and Lyudmila V. Slipchenko",
  title =        "Software News and Updates: Hybrid {MPI\slash OpenMP}
                 parallelization of the effective fragment potential
                 method in the {{\tt libefp}} software library",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "2",
  pages =        "129--135",
  day =          "15",
  month =        jan,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23772",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 6 15:50:38 MST 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 https://www.math.utah.edu/pub/tex/bib/pvm.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "13 Nov 2014",
}

@Article{Anonymous:2015:ECS,
  author =       "Anonymous",
  title =        "Erratum: Corrigendum: {A spherical harmonic transform
                 spectral analysis of a localized surface plasmon on a
                 gold nano shell}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "2",
  pages =        "136--136",
  day =          "15",
  month =        jan,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23784",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 6 15:50:38 MST 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  note =         "See \cite{Berco:2014:SHT}.",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "14 Nov 2014",
}

@Article{Anonymous:2015:CIVf,
  author =       "Anonymous",
  title =        "Cover Image, Volume 36, Issue 3",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "3",
  pages =        "i--ii",
  day =          "30",
  month =        jan,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23829",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 6 15:50:41 MST 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "26 Dec 2014",
}

@Article{Anonymous:2015:CIVg,
  author =       "Anonymous",
  title =        "Cover Image, Volume 36, Issue 3",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "3",
  pages =        "iii--iv",
  day =          "30",
  month =        jan,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23830",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 6 15:50:41 MST 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "26 Dec 2014",
}

@Article{Ren:2015:CIE,
  author =       "Yanliang Ren and Osama Melhem and Yongjian Li and Bo
                 Chi and Xinya Han and Hao Zhu and Lingling Feng and
                 Jian Wan and Xin Xu",
  title =        "Clarifying and illustrating the electronic energy
                 transfer pathways in trimeric and hexameric aggregation
                 state of cyanobacteria allophycocyanin within the
                 framework of {F{\"o}rster} theory",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "3",
  pages =        "137--145",
  day =          "30",
  month =        jan,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23770",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 6 15:50:41 MST 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "3 Nov 2014",
}

@Article{Fuhrer:2015:IPR,
  author =       "Timothy J. Fuhrer and Angel M. Lambert",
  title =        "Isolated pentagon rule violating endohedral
                 metallofullerenes explained using the {H{\"u}ckel}
                 rule: a statistical mechanical study of the {C$_{84}$
                 Isomeric Set}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "3",
  pages =        "146--150",
  day =          "30",
  month =        jan,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23774",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 6 15:50:41 MST 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "3 Nov 2014",
}

@Article{Huang:2015:TAE,
  author =       "Jing Huang and Likai Du and Deping Hu and Zhenggang
                 Lan",
  title =        "Theoretical analysis of excited states and energy
                 transfer mechanism in conjugated dendrimers",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "3",
  pages =        "151--163",
  day =          "30",
  month =        jan,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23778",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 6 15:50:41 MST 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  note =         "See erratum \cite{Huang:2015:ETAa,Huang:2015:ETAb}.",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "21 Nov 2014",
}

@Article{Yoshikawa:2015:LSS,
  author =       "Takeshi Yoshikawa and Hiromi Nakai",
  title =        "Linear-scaling self-consistent field calculations
                 based on divide-and-conquer method using
                 resolution-of-identity approximation on graphical
                 processing units",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "3",
  pages =        "164--170",
  day =          "30",
  month =        jan,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23782",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 6 15:50:41 MST 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "13 Nov 2014",
}

@Article{Mitoraj:2015:NWA,
  author =       "Mariusz P. Mitoraj and Goran V. Janji{\'c} and Vesna
                 B. Medakovi{\'c} and Du{\v{s}}an {\v{Z}}. Veljkovi{\'c}
                 and Artur Michalak and Sne{\v{z}}ana D. Zari{\'c} and
                 Milo{\v{s}} K. Mil{\v{c}}i{\'c}",
  title =        "Nature of the water\slash aromatic parallel alignment
                 interactions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "3",
  pages =        "171--180",
  day =          "30",
  month =        jan,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23783",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 6 15:50:41 MST 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "13 Nov 2014",
}

@Article{Vandewiele:2015:SCM,
  author =       "Nick M. Vandewiele and Ruben {Van de Vijver} and Kevin
                 M. {Van Geem} and Marie-Fran{\c{c}}oise Reyniers and
                 Guy B. Marin",
  title =        "Symmetry calculation for molecules and transition
                 states",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "3",
  pages =        "181--192",
  day =          "30",
  month =        jan,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23788",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 6 15:50:41 MST 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 Nov 2014",
}

@Article{Shyichuk:2015:SDC,
  author =       "Andrii Shyichuk and Marcin Runowski and Stefan Lis and
                 Jakub Kaczkowski and Andrzej Jezierski",
  title =        "Semiempirical and {DFT} computations of the influence
                 of {Tb(III)} dopant on unit cell dimensions of
                 {cerium(III)} fluoride",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "3",
  pages =        "193--199",
  day =          "30",
  month =        jan,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23789",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 6 15:50:41 MST 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "18 Nov 2014",
}

@Article{Anonymous:2015:CIVh,
  author =       "Anonymous",
  title =        "Cover Image, Volume 36, Issue 4",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "4",
  pages =        "i--ii",
  day =          "5",
  month =        feb,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23835",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 6 15:50:43 MST 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "13 Jan 2015",
}

@Article{Anonymous:2015:CIVi,
  author =       "Anonymous",
  title =        "Cover Image, Volume 36, Issue 4",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "4",
  pages =        "iii--iv",
  day =          "5",
  month =        feb,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23836",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 6 15:50:43 MST 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "13 Jan 2015",
}

@Article{Proppe:2015:CTM,
  author =       "Jonny Proppe and Carmen Herrmann",
  title =        "Communication through molecular bridges: Different
                 bridge orbital trends result in common property
                 trends",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "4",
  pages =        "201--209",
  day =          "5",
  month =        feb,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23781",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 6 15:50:43 MST 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Nov 2014",
}

@Article{ElHage:2015:CJL,
  author =       "Krystel {El Hage} and Jean-Philip Piquemal and Zeina
                 Hobaika and Richard G. Maroun and Nohad Gresh",
  title =        "Could the {``Janus-like''} properties of the
                 halobenzene {CX} bond {(X = Cl, Br)} be leveraged to
                 enhance molecular recognition?",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "4",
  pages =        "210--221",
  day =          "5",
  month =        feb,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23786",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 6 15:50:43 MST 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "18 Nov 2014",
}

@Article{Martinez-Nunez:2015:AMF,
  author =       "Emilio Mart{\'\i}nez-N{\'u}{\~n}ez",
  title =        "An automated method to find transition states using
                 chemical dynamics simulations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "4",
  pages =        "222--234",
  day =          "5",
  month =        feb,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23790",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 6 15:50:43 MST 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "21 Nov 2014",
}

@Article{Fenley:2015:FCP,
  author =       "Marcia O. Fenley and Robert C. Harris and Travis
                 Mackoy and Alexander H. Boschitsch",
  title =        "Features of {CPB}: a {Poisson--Boltzmann} solver that
                 uses an adaptive cartesian grid",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "4",
  pages =        "235--243",
  day =          "5",
  month =        feb,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23791",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 6 15:50:43 MST 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "27 Nov 2014",
}

@Article{Lime:2015:IQM,
  author =       "Elaine Lim{\'e} and Per-Ola Norrby",
  title =        "Improving the {Q2MM} method for transition state force
                 field modeling",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "4",
  pages =        "244--250",
  day =          "5",
  month =        feb,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23797",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 6 15:50:43 MST 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "27 Nov 2014",
}

@Article{Pantazes:2015:SNU,
  author =       "Robert J. Pantazes and Matthew J. Grisewood and Tong
                 Li and Nathanael P. Gifford and Costas D. Maranas",
  title =        "Software News and Updates: The {Iterative Protein
                 Redesign} and {Optimization (IPRO)} suite of programs",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "4",
  pages =        "251--263",
  day =          "5",
  month =        feb,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23796",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 6 15:50:43 MST 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "2 Dec 2014",
}

@Article{DeBiase:2015:SNU,
  author =       "Pablo M. {De Biase} and Suren Markosyan and Sergei
                 Noskov",
  title =        "Software News and Updates: {BROMOC} suite: {Monte
                 Carlo\slash Brownian} dynamics suite for studies of ion
                 permeation and {DNA} transport in biological and
                 artificial pores with effective potentials",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "4",
  pages =        "264--271",
  day =          "5",
  month =        feb,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23799",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 6 15:50:43 MST 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "15 Dec 2014",
}

@Article{Hoffmann:2015:ECG,
  author =       "Alexander Hoffmann and Martin Rohrm{\"u}ller and Anton
                 Jesser and Ines dos Santos Vieira and Wolf Gero Schmidt
                 and Sonja Herres-Pawlis",
  title =        "Errata: Corrigendum: {Geometrical} and optical
                 benchmarking of {copper(II)} guanidine--quinoline
                 complexes: Insights from {TD-DFT} and many-body
                 perturbation theory {(Part II)}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "4",
  pages =        "272--272",
  day =          "5",
  month =        feb,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23793",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 6 15:50:43 MST 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  note =         "See \cite{Hoffmann:2014:GOB}.",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "12 Dec 2014",
}

@Article{Anonymous:2015:CIVj,
  author =       "Anonymous",
  title =        "Cover Image, Volume 36, Issue 5",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "5",
  pages =        "i--ii",
  day =          "15",
  month =        feb,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23847",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 6 15:50:46 MST 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 Jan 2015",
}

@Article{Anonymous:2015:CIVk,
  author =       "Anonymous",
  title =        "Cover Image, Volume 36, Issue 5",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "5",
  pages =        "iii--iv",
  day =          "15",
  month =        feb,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23848",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 6 15:50:46 MST 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 Jan 2015",
}

@Article{Anonymous:2015:CIVl,
  author =       "Anonymous",
  title =        "Cover Image, Volume 36, Issue 5",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "5",
  pages =        "v--vi",
  day =          "15",
  month =        feb,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23849",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 6 15:50:46 MST 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 Jan 2015",
}

@Article{Zuev:2015:NAI,
  author =       "Dmitry Zuev and Eugene Vecharynski and Chao Yang and
                 Natalie Orms and Anna I. Krylov",
  title =        "New algorithms for iterative matrix-free eigensolvers
                 in quantum chemistry",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "5",
  pages =        "273--284",
  day =          "15",
  month =        feb,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23800",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 6 15:50:46 MST 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  keywords =     "Davidson algorithm for eigensolutions; Generalized
                 Preconditioned Locally Harmonic Residual (GPLHR)
                 method; interior eigenvalues",
  onlinedate =   "2 Dec 2014",
}

@Article{Dudev:2015:QCB,
  author =       "Todor Dudev and Mike Devereux and Markus Meuwly and
                 Carmay Lim and Jean-Philip Piquemal and Nohad Gresh",
  title =        "Quantum-chemistry based calibration of the alkali
                 metal cation series {(Li$^+$Cs$^+$)} for large-scale
                 polarizable molecular mechanics\slash dynamics
                 simulations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "5",
  pages =        "285--302",
  day =          "15",
  month =        feb,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23801",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 6 15:50:46 MST 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 Dec 2014",
}

@Article{Ikabata:2015:LRD,
  author =       "Yasuhiro Ikabata and Yusuke Tsukamoto and Yutaka
                 Imamura and Hiromi Nakai",
  title =        "Local response dispersion method in periodic systems:
                 Implementation and assessment",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "5",
  pages =        "303--311",
  day =          "15",
  month =        feb,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23807",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 6 15:50:46 MST 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "8 Dec 2014",
}

@Article{Schapiro:2015:SHA,
  author =       "Igor Schapiro and Daniel Roca-Sanju{\'a}n and Roland
                 Lindh and Massimo Olivucci",
  title =        "A surface hopping algorithm for nonadiabatic minimum
                 energy path calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "5",
  pages =        "312--320",
  day =          "15",
  month =        feb,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23805",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 6 15:50:46 MST 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "6 Jan 2015",
}

@Article{Licari:2015:SNU,
  author =       "Daniele Licari and Alberto Baiardi and Ma{\l}gorzata
                 Biczysko and Franco Egidi and Camille Latouche and
                 Vincenzo Barone",
  title =        "Software News and Updates: Implementation of a
                 graphical user interface for the virtual multifrequency
                 spectrometer: The {VMS-Draw} tool",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "5",
  pages =        "321--334",
  day =          "15",
  month =        feb,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23785",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 6 15:50:46 MST 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "18 Nov 2014",
}

@Article{Lehtola:2015:SNU,
  author =       "Susi Lehtola",
  title =        "Software News and Updates: Automatic algorithms for
                 completeness-optimization of {Gaussian} basis sets",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "5",
  pages =        "335--347",
  day =          "15",
  month =        feb,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23802",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 6 15:50:46 MST 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "8 Dec 2014",
}

@Article{Gapsys:2015:SNU,
  author =       "Vytautas Gapsys and Servaas Michielssens and Daniel
                 Seeliger and Bert L. de Groot",
  title =        "Software News and Updates: {{\tt pmx}}: Automated
                 protein structure and topology generation for
                 alchemical perturbations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "5",
  pages =        "348--354",
  day =          "15",
  month =        feb,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23804",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 6 15:50:46 MST 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "8 Dec 2014",
}

@Article{Anonymous:2015:CIVm,
  author =       "Anonymous",
  title =        "Cover Image, Volume 36, Issue 6",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "6",
  pages =        "i--ii",
  day =          "5",
  month =        mar,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23865",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 6 15:50:48 MST 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Feb 2015",
}

@Article{Anonymous:2015:CIVn,
  author =       "Anonymous",
  title =        "Cover Image, Volume 36, Issue 6",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "6",
  pages =        "iii--iv",
  day =          "5",
  month =        mar,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23866",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 6 15:50:48 MST 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Feb 2015",
}

@Article{Xu:2015:PPT,
  author =       "Jing Xu and Yi-hong Ding",
  title =        "Pentaatomic planar tetracoordinate silicon with 14
                 valence electrons: a large-scale global search of
                 {SiX$_n$Y$_m^q$} ($ n + m = 4$; $ q = 0, \pm 1, - 2$;
                 {X}, {Y} = main group elements from {H} to {Br})",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "6",
  pages =        "355--360",
  day =          "5",
  month =        mar,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23792",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 6 15:50:48 MST 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "27 Nov 2014",
}

@Article{Alaniz:2015:AHI,
  author =       "V{\'\i}ctor Duarte Alaniz and Tom{\'a}s Rocha-Rinza
                 and Gabriel Cuevas",
  title =        "Assessment of hydrophobic interactions and their
                 contributions through the analysis of the methane
                 dimer",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "6",
  pages =        "361--375",
  day =          "5",
  month =        mar,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23798",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 6 15:50:48 MST 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "2 Dec 2014",
}

@Article{Chen:2015:FFD,
  author =       "Siyan Chen and Shasha Yi and Wenmei Gao and Chuncheng
                 Zuo and Zhonghan Hu",
  title =        "Force field development for organic molecules:
                 Modifying dihedral and $ 1 - n $ pair interaction
                 parameters",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "6",
  pages =        "376--384",
  day =          "5",
  month =        mar,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23808",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 6 15:50:48 MST 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "8 Dec 2014",
}

@Article{Muz:2015:SGM,
  author =       "{\.I}skender Muz and Osman Canko and Murat Ati{\c{s}}
                 and Erdem Kamil Y{\i}ld{\i}r{\i}m",
  title =        "Search for the global minimum structures of
                 {AlB$_3$H$_2$}$_n$ ($ n = 0$--$6$) clusters",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "6",
  pages =        "385--391",
  day =          "5",
  month =        mar,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23812",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 6 15:50:48 MST 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "16 Dec 2014",
}

@Article{Dubaj:2015:IIM,
  author =       "Tibor Dubaj and Zuzana Cibulkov{\'a} and Peter
                 {\v{S}}imon",
  title =        "An incremental isoconversional method for kinetic
                 analysis based on the orthogonal distance regression",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "6",
  pages =        "392--398",
  day =          "5",
  month =        mar,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23813",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 6 15:50:48 MST 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "18 Dec 2014",
}

@Article{DAlessando:2015:EDS,
  author =       "Maira D'Alessando and Andrea Amadei and Mauro Stener
                 and Massimiliano Aschi",
  title =        "Essential dynamics for the study of microstructures in
                 liquids",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "6",
  pages =        "399--407",
  day =          "5",
  month =        mar,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23814",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 6 15:50:48 MST 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 Dec 2014",
}

@Article{Xia:2015:PHQ,
  author =       "Kelin Xia and Xin Feng and Yiying Tong and Guo Wei
                 Wei",
  title =        "Persistent homology for the quantitative prediction of
                 fullerene stability",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "6",
  pages =        "408--422",
  day =          "5",
  month =        mar,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23816",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 6 15:50:48 MST 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 Dec 2014",
}

@Article{Anonymous:2015:CIVo,
  author =       "Anonymous",
  title =        "Cover Image, Volume 36, Issue 7",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "7",
  pages =        "i--ii",
  day =          "15",
  month =        mar,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23876",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 6 15:50:51 MST 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "16 Feb 2015",
}

@Article{Anonymous:2015:CIVp,
  author =       "Anonymous",
  title =        "Cover Image, Volume 36, Issue 7",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "7",
  pages =        "iii--iv",
  day =          "15",
  month =        mar,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23879",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 6 15:50:51 MST 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "16 Feb 2015",
}

@Article{Anonymous:2015:OPS,
  author =       "Anonymous",
  title =        "Obituary: {Paul Schleyer} 1930--2014",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "7",
  pages =        "423--423",
  day =          "15",
  month =        mar,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23826",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 6 15:50:51 MST 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 Dec 2014",
}

@Article{Pierdominici-Sottile:2015:NIM,
  author =       "Gustavo Pierdominici-Sottile and Juliana Palma",
  title =        "New insights into the meaning and usefulness of
                 principal component analysis of concatenated
                 trajectories",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "7",
  pages =        "424--432",
  day =          "15",
  month =        mar,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23811",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 6 15:50:51 MST 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "16 Dec 2014",
}

@Article{Akbarzadeh:2015:HAA,
  author =       "Hamed Akbarzadeh and Amir Nasser Shamkhali",
  title =        "{H$_2$} adsorption on {Ag}-nanocluster single-walled
                 carbon nanotube composites: a molecular dynamics study
                 on the effects of nanocluster size, diameter, and
                 chirality of nanotube",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "7",
  pages =        "433--440",
  day =          "15",
  month =        mar,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23817",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 6 15:50:51 MST 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "13 Jan 2015",
}

@Article{Liu:2015:APE,
  author =       "Fang Liu and Likai Du and Jun Gao and Lili Wang and Bo
                 Song and Chengbu Liu",
  title =        "Application of polarizable ellipsoidal force field
                 model to pnicogen bonds",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "7",
  pages =        "441--448",
  day =          "15",
  month =        mar,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23819",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 6 15:50:51 MST 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "6 Jan 2015",
}

@Article{Ji:2015:IBL,
  author =       "Wen-Xin Ji and Wei Xu and W. H. Eugen Schwarz and
                 Shu-Guang Wang",
  title =        "Ionic bonding of lanthanides, as influenced by $d$-
                 and $f$-atomic orbitals, by core-shells and by
                 relativity",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "7",
  pages =        "449--458",
  day =          "15",
  month =        mar,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23820",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 6 15:50:51 MST 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "6 Jan 2015",
}

@Article{Ootani:2015:TIE,
  author =       "Yusuke Ootani and Yoshinobu Akinaga and Takahito
                 Nakajima",
  title =        "Theoretical investigation of enantioselectivity of
                 cage-like supramolecular assembly: the insights into
                 the shape complementarity and host--guest interaction",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "7",
  pages =        "459--466",
  day =          "15",
  month =        mar,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23821",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 6 15:50:51 MST 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "6 Jan 2015",
}

@Article{Bevc:2015:SNU,
  author =       "Sta{\v{s}} Bevc and Christoph Junghans and Matej
                 Praprotnik",
  title =        "Software News and Updates: {STOCK}: Structure mapper
                 and online coarse-graining kit for molecular
                 simulations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "7",
  pages =        "467--477",
  day =          "15",
  month =        mar,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23806",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 6 15:50:51 MST 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "15 Dec 2014",
}

@Article{Ponce:2015:SNU,
  author =       "Hiram Ponce and Pedro Ponce and Arturo Molina",
  title =        "Software News and Updates: The development of an
                 artificial organic networks toolkit for {LabVIEW}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "7",
  pages =        "478--492",
  day =          "15",
  month =        mar,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23818",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 6 15:50:51 MST 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "6 Jan 2015",
}

@Article{Anonymous:2015:CIVq,
  author =       "Anonymous",
  title =        "Cover Image, Volume 36, Issue 8",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "8",
  pages =        "i--ii",
  day =          "30",
  month =        mar,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23884",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 6 15:50:53 MST 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 Feb 2015",
}

@Article{Anonymous:2015:CIVr,
  author =       "Anonymous",
  title =        "Cover Image, Volume 36, Issue 8",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "8",
  pages =        "iii--iv",
  day =          "30",
  month =        mar,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23885",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 6 15:50:53 MST 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 Feb 2015",
}

@Article{Yosipof:2015:NNO,
  author =       "Abraham Yosipof and Hanoch Senderowitz",
  title =        "$k$-{Nearest} neighbors optimization-based outlier
                 removal",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "8",
  pages =        "493--506",
  day =          "30",
  month =        mar,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23803",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 6 15:50:53 MST 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "15 Dec 2014",
}

@Article{Lai:2015:ICD,
  author =       "Pin-Kuang Lai and Shiang-Tai Lin",
  title =        "Internal coordinate density of state from molecular
                 dynamics simulation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "8",
  pages =        "507--517",
  day =          "30",
  month =        mar,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23822",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 6 15:50:53 MST 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "6 Jan 2015",
}

@Article{Yuan:2015:TPH,
  author =       "Kun Yuan and Jing-Shuang Dang and Yi-Jun Guo and Xiang
                 Zhao",
  title =        "Theoretical prediction of the host--guest interactions
                 between novel photoresponsive nanorings and {C$_{60}$}:
                 a strategy for facile encapsulation and release of
                 fullerene",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "8",
  pages =        "518--528",
  day =          "30",
  month =        mar,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23824",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 6 15:50:53 MST 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "8 Jan 2015",
}

@Article{Sharma:2015:EDA,
  author =       "Bhaskar Sharma and Hemant Kumar Srivastava and
                 Gaddamanugu Gayatri and Garikapati Narahari Sastry",
  title =        "Energy decomposition analysis of cation--$ \pi $,
                 metal ion--lone pair, hydrogen bonded, charge-assisted
                 hydrogen bonded, and $ \pi $--$ \pi $ interactions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "8",
  pages =        "529--538",
  day =          "30",
  month =        mar,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23827",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 6 15:50:53 MST 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "8 Jan 2015",
}

@Article{Padhi:2015:PSH,
  author =       "Siladitya Padhi and Siddabattula Ramakrishna and U.
                 Deva Priyakumar",
  title =        "Prediction of the structures of helical membrane
                 proteins based on a minimum unfavorable contacts
                 approach",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "8",
  pages =        "539--552",
  day =          "30",
  month =        mar,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23828",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 6 15:50:53 MST 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "6 Jan 2015",
}

@Article{Stiebritz:2015:MPD,
  author =       "Martin T. Stiebritz",
  title =        "{MetREx}: a protein design approach for the
                 exploration of sequence-reactivity relationships in
                 metalloenzymes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "8",
  pages =        "553--563",
  day =          "30",
  month =        mar,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23831",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 6 15:50:53 MST 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "3 Feb 2015",
}

@Article{Rezabal:2015:EBE,
  author =       "Elixabete Rezabal and Gilles Frison",
  title =        "Estimating $ \pi $ binding energy of
                 {$N$}-heterocyclic carbenes: the role of polarization",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "8",
  pages =        "564--572",
  day =          "30",
  month =        mar,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23852",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 6 15:50:53 MST 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 Feb 2015",
}

@Article{Schultz:2015:SNU,
  author =       "Andrew J. Schultz and David A. Kofke",
  title =        "Software News and Updates: {Etomica}: an
                 object-oriented framework for molecular simulation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "8",
  pages =        "573--583",
  day =          "30",
  month =        mar,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23823",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 6 15:50:53 MST 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "6 Jan 2015",
}

@Article{Anonymous:2015:CIVs,
  author =       "Anonymous",
  title =        "Cover Image, Volume 36, Issue 9",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "9",
  pages =        "i--ii",
  day =          "5",
  month =        apr,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23888",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 6 15:50:56 MST 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 Feb 2015",
}

@Article{Anonymous:2015:CIVt,
  author =       "Anonymous",
  title =        "Cover Image, Volume 36, Issue 9",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "9",
  pages =        "iii--iv",
  day =          "5",
  month =        apr,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23889",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 6 15:50:56 MST 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 Feb 2015",
}

@Article{Fogolari:2015:AAL,
  author =       "Federico Fogolari and Alessandra Corazza and Gennaro
                 Esposito",
  title =        "Accuracy assessment of the linear {Poisson--Boltzmann}
                 equation and reparametrization of the {OBC} generalized
                 {Born} model for nucleic acids and nucleic
                 acid--protein complexes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "9",
  pages =        "585--596",
  day =          "5",
  month =        apr,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23832",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 6 15:50:56 MST 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "8 Jan 2015",
}

@Article{Carlin:2015:ICA,
  author =       "Caleb Carlin and Mark S. Gordon",
  title =        "Ab initio calculation of anion proton affinity and
                 ionization potential for energetic ionic liquids",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "9",
  pages =        "597--600",
  day =          "5",
  month =        apr,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23838",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 6 15:50:56 MST 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 Jan 2015",
}

@Article{Zimmerman:2015:SET,
  author =       "Paul M. Zimmerman",
  title =        "Single-ended transition state finding with the growing
                 string method",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "9",
  pages =        "601--611",
  day =          "5",
  month =        apr,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23833",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 6 15:50:56 MST 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "8 Jan 2015",
}

@Article{Karilainen:2015:VWI,
  author =       "Topi Karilainen and Oana Cramariuc and Mikael Kuisma
                 and Kirsi Tappura and Terttu I. Hukka",
  title =        "{van der Waals} interactions are critical in
                 {Car--Parrinello} molecular dynamics simulations of
                 porphyrin--fullerene dyads",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "9",
  pages =        "612--621",
  day =          "5",
  month =        apr,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23834",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 6 15:50:56 MST 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "8 Jan 2015",
}

@Article{Karton:2015:ARB,
  author =       "Amir Karton and Lars Goerigk",
  title =        "Accurate reaction barrier heights of pericyclic
                 reactions: {Surprisingly} large deviations for the
                 {CBS-QB3} composite method and their consequences in
                 {DFT} benchmark studies",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "9",
  pages =        "622--632",
  day =          "5",
  month =        apr,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23837",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 6 15:50:56 MST 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "3 Feb 2015",
}

@Article{Mones:2015:ABF,
  author =       "Letif Mones and Andrew Jones and Andreas W. G{\"o}tz
                 and Teodoro Laino and Ross C. Walker and Ben Leimkuhler
                 and G{\'a}bor Cs{\'a}nyi and Noam Bernstein",
  title =        "The adaptive buffered force {QM\slash MM} method in
                 the {CP2K} and {AMBER} software packages",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "9",
  pages =        "633--648",
  day =          "5",
  month =        apr,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23839",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 6 15:50:56 MST 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "3 Feb 2015",
}

@Article{Tognetti:2015:QEN,
  author =       "Vincent Tognetti and Christophe Morell and Laurent
                 Joubert",
  title =        "Quantifying electro\slash nucleophilicity by
                 partitioning the dual descriptor",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "9",
  pages =        "649--659",
  day =          "5",
  month =        apr,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23840",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 6 15:50:56 MST 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "3 Feb 2015",
}

@Article{Morpurgo:2015:DSC,
  author =       "Simone Morpurgo",
  title =        "A {DFT} study on {Cu(I)} coordination in {Cu-ZSM-5}:
                 Effects of the functional choice and tuning of the
                 {ONIOM} approach",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "9",
  pages =        "660--669",
  day =          "5",
  month =        apr,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23843",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 6 15:50:56 MST 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "13 Feb 2015",
}

@Article{Sen:2015:UGA,
  author =       "Avijit Sen and Sangita Sen and Pradipta Kumar Samanta
                 and Debashis Mukherjee",
  title =        "Unitary group adapted state specific multireference
                 perturbation theory: Formulation and pilot
                 applications",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "9",
  pages =        "670--688",
  day =          "5",
  month =        apr,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23851",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 6 15:50:56 MST 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "16 Feb 2015",
}

@Article{Kantardjiev:2015:SNU,
  author =       "Alexander A. Kantardjiev",
  title =        "Software News and Updates: {irGPU.proton.Net}:
                 Irregular strong charge interaction networks of
                 protonatable groups in protein molecules --- a {GPU}
                 solver using the fast multipole method and statistical
                 thermodynamics",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "9",
  pages =        "689--693",
  day =          "5",
  month =        apr,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23842",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 6 15:50:56 MST 2015",
  bibsource =    "https://www.math.utah.edu/pub/bibnet/subjects/fastmultipole.bib;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "3 Feb 2015",
}

@Article{Anonymous:2015:CIVu,
  author =       "Anonymous",
  title =        "Cover Image, Volume 36, Issue 10",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "10",
  pages =        "i--ii",
  day =          "15",
  month =        apr,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23900",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Apr 9 06:35:53 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "10 Mar 2015",
}

@Article{Anonymous:2015:CIVv,
  author =       "Anonymous",
  title =        "Cover Image, Volume 36, Issue 10",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "10",
  pages =        "iii--iv",
  day =          "15",
  month =        apr,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23901",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Apr 9 06:35:53 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "10 Mar 2015",
}

@Article{Anonymous:2015:CIVw,
  author =       "Anonymous",
  title =        "Cover Image, Volume 36, Issue 10",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "10",
  pages =        "v--vi",
  day =          "15",
  month =        apr,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23902",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Apr 9 06:35:53 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "10 Mar 2015",
}

@Article{Huang:2015:ESM,
  author =       "Jin-Dou Huang and Wen-Liang Li and Shu-Hao Wen and Bin
                 Dong",
  title =        "Electronic structure and microscopic charge-transport
                 properties of a new-type diketopyrrolopyrrole-based
                 material",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "10",
  pages =        "695--706",
  day =          "15",
  month =        apr,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23825",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Apr 9 06:35:53 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 Feb 2015",
}

@Article{Porta:2015:HHB,
  author =       "Paolo Della Porta and Riccardo Zanasi and Guglielmo
                 Monaco",
  title =        "Hydrogen--hydrogen bonding: the current density
                 perspective",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "10",
  pages =        "707--716",
  day =          "15",
  month =        apr,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23841",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Apr 9 06:35:53 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "16 Feb 2015",
}

@Article{Wang:2015:DSW,
  author =       "Xiao Wang and Juan Yang and Ruoming Li and Hong Jiang
                 and Yan Li",
  title =        "Deformation of single-walled carbon nanotubes by
                 interaction with graphene: a first-principles study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "10",
  pages =        "717--722",
  day =          "15",
  month =        apr,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23844",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Apr 9 06:35:53 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "16 Feb 2015",
}

@Article{Stepanek:2015:OIS,
  author =       "Petr {\v{S}}t{\v{e}}p{\'a}nek and Petr Bou{\v{r}}",
  title =        "Origin-independent sum over states simulations of
                 magnetic and electronic circular dichroism spectra via
                 the localized orbital\slash local origin method",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "10",
  pages =        "723--730",
  day =          "15",
  month =        apr,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23845",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Apr 9 06:35:53 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Feb 2015",
}

@Article{Yuan:2015:MDD,
  author =       "Haiyan Yuan and Yiying Zheng and Bo Li and Wenliang Li
                 and Jingping Zhang",
  title =        "The multieffects of {DMF} and {DBU} on the $ [5 + 1] $
                 benzannulation of nitroethane and $ \alpha $-alkenoyl
                 ketene-({S,S})-acetals: Hydrogen bonding and
                 electrostatic interactions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "10",
  pages =        "731--738",
  day =          "15",
  month =        apr,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23846",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Apr 9 06:35:53 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "16 Feb 2015",
}

@Article{Antila:2015:CTI,
  author =       "Hanne S. Antila and Emppu Salonen",
  title =        "On combining {Thole}'s induced point dipole model with
                 fixed charge distributions in molecular mechanics force
                 fields",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "10",
  pages =        "739--750",
  day =          "15",
  month =        apr,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23850",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Apr 9 06:35:53 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "5 Mar 2015",
}

@Article{Eilmes:2015:SIT,
  author =       "Andrzej Eilmes and Piotr Kubisiak",
  title =        "Stability of ion triplets in ionic liquid\slash
                 lithium salt solutions: Insights from implicit and
                 explicit solvent models and molecular dynamics
                 simulations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "10",
  pages =        "751--762",
  day =          "15",
  month =        apr,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23853",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Apr 9 06:35:53 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "18 Feb 2015",
}

@Article{Harada:2015:ECS,
  author =       "Ryuhei Harada and Yu Takano and Yasuteru Shigeta",
  title =        "Enhanced conformational sampling method for proteins
                 based on the {TaBoo SeArch} algorithm: Application to
                 the folding of a mini-protein, chignolin",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "10",
  pages =        "763--772",
  day =          "15",
  month =        apr,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23854",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Apr 9 06:35:53 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "18 Feb 2015",
}

@Article{Sim:2015:HDH,
  author =       "Adelene Y. L. Sim and Chandra Verma",
  title =        "How does a hydrocarbon staple affect peptide
                 hydrophobicity?",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "10",
  pages =        "773--784",
  day =          "15",
  month =        apr,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23859",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Apr 9 06:35:53 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 Feb 2015",
}

@Article{Anonymous:2015:CIVx,
  author =       "Anonymous",
  title =        "Cover Image, Volume 36, Issue 11",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "11",
  pages =        "i--ii",
  day =          "30",
  month =        apr,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23907",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Apr 9 06:35:53 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "26 Mar 2015",
}

@Article{Anonymous:2015:CIVy,
  author =       "Anonymous",
  title =        "Cover Image, Volume 36, Issue 11",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "11",
  pages =        "iii--iv",
  day =          "30",
  month =        apr,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23908",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Apr 9 06:35:53 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "26 Mar 2015",
}

@Article{Anonymous:2015:CIVz,
  author =       "Anonymous",
  title =        "Cover Image, Volume 36, Issue 11",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "11",
  pages =        "v--vi",
  day =          "30",
  month =        apr,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23909",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Apr 9 06:35:53 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "26 Mar 2015",
}

@Article{Sala:2015:DCR,
  author =       "Oliver Sala and Hans Peter L{\"u}thi and Antonio Togni
                 and Marcella Iannuzzi and J{\"u}rg Hutter",
  title =        "Dividing a complex reaction involving a hypervalent
                 iodine reagent into three limiting mechanisms by ab
                 initio molecular dynamics",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "11",
  pages =        "785--794",
  day =          "30",
  month =        apr,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23857",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Apr 9 06:35:53 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "12 Mar 2015",
}

@Article{Kuriakose:2015:CSA,
  author =       "Nishamol Kuriakose and Kumar Vanka",
  title =        "Can substituted allenes be highly efficient leaving
                 groups in catalytic processes? {A} computational
                 investigation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "11",
  pages =        "795--804",
  day =          "30",
  month =        apr,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23855",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Apr 9 06:35:53 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "12 Mar 2015",
}

@Article{Tam:2015:BST,
  author =       "Nguyen Minh Tam and Tran Dieu Hang and Hung Tan Pham
                 and Huyen Thi Nguyen and My Phuong Pham-Ho and Pablo A.
                 Denis and Minh Tho Nguyen",
  title =        "Bonding and singlet--triplet gap of silicon trimer:
                 {Effects} of protonation and attachment of alkali metal
                 cations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "11",
  pages =        "805--815",
  day =          "30",
  month =        apr,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23856",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Apr 9 06:35:53 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 Feb 2015",
}

@Article{Nemoto:2015:ISN,
  author =       "Keisuke Nemoto and Minori Abe and Junji Seino and
                 Masahiko Hada",
  title =        "An ab initio study of nuclear volume effects for
                 isotope fractionations using two-component relativistic
                 methods",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "11",
  pages =        "816--820",
  day =          "30",
  month =        apr,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23858",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Apr 9 06:35:53 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "25 Feb 2015",
}

@Article{Zierkiewicz:2015:TIH,
  author =       "Wiktor Zierkiewicz and Dariusz C. Bie{\'n}ko and
                 Danuta Michalska and Th{\'e}r{\`e}se Zeegers-Huyskens",
  title =        "Theoretical investigation of the halogen bonded
                 complexes between carbonyl bases and molecular
                 chlorine",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "11",
  pages =        "821--832",
  day =          "30",
  month =        apr,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23860",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Apr 9 06:35:53 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "27 Feb 2015",
}

@Article{Menendez:2015:OEI,
  author =       "Marcos Men{\'e}ndez and Roberto {\'A}lvarez Boto and
                 Evelio Francisco and {\'A}ngel Mart{\'\i}n Pend{\'a}s",
  title =        "One-electron images in real space: Natural adaptive
                 orbitals",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "11",
  pages =        "833--843",
  day =          "30",
  month =        apr,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23861",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Apr 9 06:35:53 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "18 Feb 2015",
}

@Article{Zhao:2015:PRM,
  author =       "Wen-Yang Zhao and Jie Yu and Si-Jia Ren and Xi-Guang
                 Wei and Fang-Zhou Qiu and Peng-Hui Li and He Li and
                 Yi-Peng Zhou and Chang-Zhen Yin and An-Pu Chen and Hao
                 Li and Lei Zhang and Jun Zhu and Yi Ren and Kai-Chung
                 Lau",
  title =        "Probing the reactivity of microhydrated $ \alpha
                 $-nucleophile in the anionic gas-phase {S$_N$} 2
                 reaction",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "11",
  pages =        "844--852",
  day =          "30",
  month =        apr,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23862",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Apr 9 06:35:53 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "11 Mar 2015",
}

@Article{Middendorf:2015:SSB,
  author =       "Nils Middendorf and Katharina Krause and Sebastian
                 H{\"o}fener",
  title =        "Solvatochromic shifts of {Br$_2$} and {I$_2$} in water
                 cages of type $ 5^{12}$, $ 5^{12}$ $ 6^2$, $ 5^{12}$ $
                 6^3$, and $ 5^{12}$ $ 6^4$",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "11",
  pages =        "853--860",
  day =          "30",
  month =        apr,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23863",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Apr 9 06:35:53 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "18 Feb 2015",
}

@Article{Domingo:2015:ERT,
  author =       "Alex Domingo and Celestino Angeli and Coen de Graaf
                 and Vincent Robert",
  title =        "Electronic reorganization triggered by electron
                 transfer: the intervalence charge transfer of a
                 {Fe$^{3+}$ \slash Fe$^{2+}$} bimetallic complex",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "11",
  pages =        "861--869",
  day =          "30",
  month =        apr,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23871",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Apr 9 06:35:53 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "5 Mar 2015",
}

@Article{Anonymous:2015:CIVba,
  author =       "Anonymous",
  title =        "Cover Image, Volume 36, Issue 12",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "12",
  pages =        "i--ii",
  day =          "5",
  month =        may,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23916",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Apr 9 06:35:53 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "8 Apr 2015",
}

@Article{Anonymous:2015:CIVbb,
  author =       "Anonymous",
  title =        "Cover Image, Volume 36, Issue 12",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "12",
  pages =        "iii--iv",
  day =          "5",
  month =        may,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23917",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Apr 9 06:35:53 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "8 Apr 2015",
}

@Article{Chan:2015:TCR,
  author =       "Bun Chan and Jong-Won Song and Yukio Kawashima and
                 Kimihiko Hirao",
  title =        "Toward the complete range separation of non-hybrid
                 exchange--correlation functional",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "12",
  pages =        "871--877",
  day =          "5",
  month =        may,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23867",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Apr 9 06:35:53 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "25 Feb 2015",
}

@Article{Banushkina:2015:FSA,
  author =       "Polina V. Banushkina and Sergei V. Krivov",
  title =        "{Fep1d}: a script for the analysis of reaction
                 coordinates",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "12",
  pages =        "878--882",
  day =          "5",
  month =        may,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23868",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Apr 9 06:35:53 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "25 Feb 2015",
}

@Article{Dillen:2015:TEF,
  author =       "Jan Dillen",
  title =        "The topology of the {Ehrenfest} force density
                 revisited. {A} different perspective based on
                 {Slater}-type orbitals",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "12",
  pages =        "883--890",
  day =          "5",
  month =        may,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23869",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Apr 9 06:35:53 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "9 Mar 2015",
}

@Article{Zhang:2015:TCS,
  author =       "Xu Zhang and Xiaodi Yang and Hua Geng and Guangjun Nan
                 and Xingwen Sun and Jinyang Xi and Xin Xu",
  title =        "Theoretical comparative studies on transport
                 properties of pentacene, pentathienoacene, and
                 6,13-dichloropentacene",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "12",
  pages =        "891--900",
  day =          "5",
  month =        may,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23870",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Apr 9 06:35:53 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 Mar 2015",
}

@Article{Fomin:2015:BBC,
  author =       "Yury D. Fomin and Elena N. Tsiok and Valentin N.
                 Ryzhov",
  title =        "The behavior of benzene confined in a single wall
                 carbon nanotube",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "12",
  pages =        "901--906",
  day =          "5",
  month =        may,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23872",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Apr 9 06:35:53 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "5 Mar 2015",
}

@Article{Chattopadhyay:2015:SSM,
  author =       "Sudip Chattopadhyay and Rajat K. Chaudhuri and Uttam
                 Sinha Mahapatra",
  title =        "State-specific multireference perturbation theory with
                 improved virtual orbitals: Taming the ground state of
                 {F$_2$}, {Be$_2$}, and {N$_2$}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "12",
  pages =        "907--925",
  day =          "5",
  month =        may,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23873",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Apr 9 06:35:53 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "5 Mar 2015",
}

@Article{Thackston:2015:PLC,
  author =       "Russell Thackston and Ryan C. Fortenberry",
  title =        "The performance of low-cost commercial cloud computing
                 as an alternative in computational chemistry",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "12",
  pages =        "926--933",
  day =          "5",
  month =        may,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23882",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Apr 9 06:35:53 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "9 Mar 2015",
}

@Article{Welborn:2015:WMS,
  author =       "Matthew Welborn and Jiahao Chen and Lee-Ping Wang and
                 Troy {Van Voorhis}",
  title =        "Why many semiempirical molecular orbital theories fail
                 for liquid water and how to fix them",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "12",
  pages =        "934--939",
  day =          "5",
  month =        may,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23887",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Apr 9 06:35:53 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "12 Mar 2015",
}

@Article{Sieradzan:2015:SNU,
  author =       "Adam K. Sieradzan",
  title =        "Software News and Updates: Introduction of periodic
                 boundary conditions into {UNRES} force field",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "12",
  pages =        "940--946",
  day =          "5",
  month =        may,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23864",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Apr 9 06:35:53 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "8 Mar 2015",
}

@Article{Anonymous:2015:CIVbc,
  author =       "Anonymous",
  title =        "Cover Image, Volume 36, Issue 13",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "13",
  pages =        "i--ii",
  day =          "15",
  month =        may,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23924",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed May 13 18:31:20 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 Apr 2015",
}

@Article{Anonymous:2015:CIVbd,
  author =       "Anonymous",
  title =        "Cover Image, Volume 36, Issue 13",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "13",
  pages =        "iii--iv",
  day =          "15",
  month =        may,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23925",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed May 13 18:31:20 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 Apr 2015",
}

@Article{Stachiewicz:2015:CGM,
  author =       "Anna Stachiewicz and Andrzej Molski",
  title =        "A coarse-grained {MARTINI}-like force field for {DNA}
                 unzipping in nanopores",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "13",
  pages =        "947--956",
  day =          "15",
  month =        may,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23874",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed May 13 18:31:20 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 Feb 2015",
}

@Article{Evarestov:2015:SCE,
  author =       "Robert A. Evarestov and Andrej I. Panin",
  title =        "Symmetry classification of electron and phonon states
                 in {TiO$_2$}-based nanowires and nanotubes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "13",
  pages =        "957--969",
  day =          "15",
  month =        may,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23875",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed May 13 18:31:20 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "3 Mar 2015",
}

@Article{Panteva:2015:CST,
  author =       "Maria T. Panteva and George M. Giambasu and Darrin M.
                 York",
  title =        "Comparison of structural, thermodynamic, kinetic and
                 mass transport properties of {Mg$^{2+}$} ion models
                 commonly used in biomolecular simulations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "13",
  pages =        "970--982",
  day =          "15",
  month =        may,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23881",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed May 13 18:31:20 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "4 Mar 2015",
}

@Article{Cardone:2015:DCN,
  author =       "Antonio Cardone and Aaron Bornstein and Harish C. Pant
                 and Mary Brady and Ram Sriram and Sergio A. Hassan",
  title =        "Detection and characterization of nonspecific,
                 sparsely populated binding modes in the early stages of
                 complexation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "13",
  pages =        "983--995",
  day =          "15",
  month =        may,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23883",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed May 13 18:31:20 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "18 Mar 2015",
}

@Article{Krieger:2015:NWB,
  author =       "Elmar Krieger and Gert Vriend",
  title =        "New ways to boost molecular dynamics simulations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "13",
  pages =        "996--1007",
  day =          "15",
  month =        may,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23899",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed May 13 18:31:20 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "30 Mar 2015",
}

@Article{Wang:2015:BCD,
  author =       "Yi Wang and William Yi Wang and Long-Qing Chen and
                 Zi-Kui Liu",
  title =        "Bonding charge density from atomic perturbations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "13",
  pages =        "1008--1014",
  day =          "15",
  month =        may,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23880",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed May 13 18:31:20 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "16 Mar 2015",
}

@Article{Vanduyfhuys:2015:SNU,
  author =       "Louis Vanduyfhuys and Steven Vandenbrande and Toon
                 Verstraelen and Rochus Schmid and Michel Waroquier and
                 Veronique {Van Speybroeck}",
  title =        "Software News and Updates: {QuickFF}: a program for a
                 quick and easy derivation of force fields for
                 metal-organic frameworks from ab initio input",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "13",
  pages =        "1015--1027",
  day =          "15",
  month =        may,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23877",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed May 13 18:31:20 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "5 Mar 2015",
}

@Article{Anonymous:2015:CIVbe,
  author =       "Anonymous",
  title =        "Cover Image, Volume 36, Issue 14",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "14",
  pages =        "i--ii",
  day =          "30",
  month =        may,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23926",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed May 13 18:31:23 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 Apr 2015",
}

@Article{Anonymous:2015:CIVbf,
  author =       "Anonymous",
  title =        "Cover Image, Volume 36, Issue 14",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "14",
  pages =        "iii--iv",
  day =          "30",
  month =        may,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23927",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed May 13 18:31:23 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 Apr 2015",
}

@Article{Sviatenko:2015:ROP,
  author =       "Liudmyla K. Sviatenko and Olexandr Isayev and Leonid
                 Gorb and Frances C. Hill and Danuta Leszczynska and
                 Jerzy Leszczynski",
  title =        "Are the reduction and oxidation properties of
                 nitrocompounds dissolved in water different from those
                 produced when adsorbed on a silica surface? {A DFT
                 M05-2X} computational study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "14",
  pages =        "1029--1035",
  day =          "30",
  month =        may,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23878",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed May 13 18:31:23 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "3 Mar 2015",
}

@Article{Li:2015:CQM,
  author =       "Hongzhi Li and Ziyan Zhong and Lin Li and Rui Gao and
                 Jingxia Cui and Ting Gao and Li Hong Hu and Yinghua Lu
                 and Zhong-Min Su and Hui Li",
  title =        "A cascaded {QSAR} model for efficient prediction of
                 overall power conversion efficiency of all-organic
                 dye-sensitized solar cells",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "14",
  pages =        "1036--1046",
  day =          "30",
  month =        may,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23886",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed May 13 18:31:23 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "14 Mar 2015",
}

@Article{Zhou:2015:LVS,
  author =       "Shenggao Zhou and Li-Tien Cheng and Hui Sun and
                 Jianwei Che and Joachim Dzubiella and Bo Li and J.
                 Andrew McCammon",
  title =        "{LS--VISM}: a software package for analysis of
                 biomolecular solvation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "14",
  pages =        "1047--1059",
  day =          "30",
  month =        may,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23890",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed May 13 18:31:23 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "12 Mar 2015",
}

@Article{Dash:2015:GGS,
  author =       "Tirtharaj Dash and Prabhat K. Sahu",
  title =        "Gradient gravitational search: an efficient
                 metaheuristic algorithm for global optimization",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "14",
  pages =        "1060--1068",
  day =          "30",
  month =        may,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23891",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed May 13 18:31:23 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "17 Mar 2015",
}

@Article{Randic:2015:PAE,
  author =       "Milan Randi{\'c} and Tomaz Pisanski",
  title =        "Protein alignment: Exact versus approximate. {An}
                 illustration",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "14",
  pages =        "1069--1074",
  day =          "30",
  month =        may,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23892",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed May 13 18:31:23 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 Mar 2015",
}

@Article{Okoshi:2015:REC,
  author =       "Masaki Okoshi and Teruo Atsumi and Hiromi Nakai",
  title =        "Revisiting the extrapolation of correlation energies
                 to complete basis set limit",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "14",
  pages =        "1075--1082",
  day =          "30",
  month =        may,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23896",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed May 13 18:31:23 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Apr 2015",
}

@Article{Vanommeslaeghe:2015:RFM,
  author =       "Kenno Vanommeslaeghe and Mingjun Yang and Alexander D.
                 {MacKerell Jr.}",
  title =        "Robustness in the fitting of molecular mechanics
                 parameters",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "14",
  pages =        "1083--1101",
  day =          "30",
  month =        may,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23897",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed May 13 18:31:23 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "31 Mar 2015",
}

@Article{Anonymous:2015:CIVbg,
  author =       "Anonymous",
  title =        "Cover Image, Volume 36, Issue 15",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "15",
  pages =        "i--ii",
  day =          "5",
  month =        jun,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23940",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed May 13 18:31:25 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "27 Apr 2015",
}

@Article{Shen:2015:ACG,
  author =       "Hujun Shen and Yan Li and Peijun Xu and Xiaofang Li
                 and Huiying Chu and Dinglin Zhang and Guohui Li",
  title =        "An anisotropic coarse-grained model based on
                 {Gay--Berne} and electric multipole potentials and its
                 application to simulate a {DMPC} bilayer in an implicit
                 solvent model",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "15",
  pages =        "1103--1113",
  day =          "5",
  month =        jun,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23895",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed May 13 18:31:25 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "18 Mar 2015",
}

@Article{Loerbroks:2015:SEM,
  author =       "Claudia Loerbroks and Andreas Heimermann and Walter
                 Thiel",
  title =        "Solvents effects on the mechanism of cellulose
                 hydrolysis: {A QM\slash MM} study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "15",
  pages =        "1114--1123",
  day =          "5",
  month =        jun,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23898",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed May 13 18:31:25 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "21 Mar 2015",
}

@Article{Zalesny:2015:TAD,
  author =       "Robert Zale{\'s}ny and Guangjun Tian and Christof
                 H{\"a}ttig and Wojciech Bartkowiak and Hans {\AA}gren",
  title =        "Toward assessment of density functionals for vibronic
                 coupling in two-photon absorption: a case study of
                 $4$-nitroaniline",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "15",
  pages =        "1124--1131",
  day =          "5",
  month =        jun,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23903",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed May 13 18:31:25 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "31 Mar 2015",
}

@Article{Allen:2015:DIN,
  author =       "William J. Allen and Trent E. Balius and Sudipto
                 Mukherjee and Scott R. Brozell and Demetri T. Moustakas
                 and P. Therese Lang and David A. Case and Irwin D.
                 Kuntz and Robert C. Rizzo",
  title =        "{DOCK 6}: Impact of new features and current docking
                 performance",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "15",
  pages =        "1132--1156",
  day =          "5",
  month =        jun,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23905",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed May 13 18:31:25 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "27 Apr 2015",
}

@Article{Birkholz:2015:UBG,
  author =       "Adam B. Birkholz and H. Bernhard Schlegel",
  title =        "Using bonding to guide transition state optimization",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "15",
  pages =        "1157--1166",
  day =          "5",
  month =        jun,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23910",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed May 13 18:31:25 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "2 Apr 2015",
}

@Article{deCourcy:2015:BOQ,
  author =       "Benoit de Courcy and Etienne Derat and Jean-Philip
                 Piquemal",
  title =        "Bridging organometallics and quantum chemical
                 topology: Understanding electronic relocalisation
                 during palladium-catalyzed reductive elimination",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "15",
  pages =        "1167--1175",
  day =          "5",
  month =        jun,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23911",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed May 13 18:31:25 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "21 Apr 2015",
}

@Article{Namsani:2015:IPM,
  author =       "Sadanandam Namsani and Nisanth N. Nair and Jayant K.
                 Singh",
  title =        "Interaction potential models for bulk {Zns}, {Zns}
                 nanoparticle, and {Zns} nanoparticle-{PMMA} from first
                 principles",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "15",
  pages =        "1176--1186",
  day =          "5",
  month =        jun,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23912",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed May 13 18:31:25 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "21 Apr 2015",
}

@Article{Anonymous:2015:CIVbh,
  author =       "Anonymous",
  title =        "Cover Image, Volume 36, Issue 16",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "16",
  pages =        "i--ii",
  day =          "15",
  month =        jun,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23954",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Jul 25 20:32:35 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "21 May 2015",
}

@Article{Anonymous:2015:CIVbi,
  author =       "Anonymous",
  title =        "Cover Image, Volume 36, Issue 16",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "16",
  pages =        "iii--iv",
  day =          "15",
  month =        jun,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23955",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Jul 25 20:32:35 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "21 May 2015",
}

@Article{Gao:2015:EPC,
  author =       "David Z. Gao and Filippo Federici Canova and Matthew
                 B. Watkins and Alexander L. Shluger",
  title =        "Efficient parametrization of complex molecule--surface
                 force fields",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "16",
  pages =        "1187--1195",
  day =          "15",
  month =        jun,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23904",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Jul 25 20:32:35 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "16 Apr 2015",
}

@Article{Ou:2015:FEC,
  author =       "Shu-Ching Ou and Di Cui and Matthew Wezowicz and
                 Michela Taufer and Sandeep Patel",
  title =        "Free energetics of carbon nanotube association in
                 aqueous inorganic {NaI} salt solutions: {Temperature}
                 effects using all-atom molecular dynamics simulations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "16",
  pages =        "1196--1212",
  day =          "15",
  month =        jun,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23906",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Jul 25 20:32:35 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "13 Apr 2015",
}

@Article{Cazals:2015:CES,
  author =       "Fr{\'e}d{\'e}ric Cazals and Tom Dreyfus and Dorian
                 Mazauric and Christine-Andrea Roth and Charles H.
                 Robert",
  title =        "Conformational ensembles and sampled energy
                 landscapes: Analysis and comparison",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "16",
  pages =        "1213--1231",
  day =          "15",
  month =        jun,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23913",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Jul 25 20:32:35 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "21 May 2015",
}

@Article{Zhu:2015:DMM,
  author =       "Xun Zhu and Yuriko Aoki",
  title =        "Development of minimized mixing molecular orbital
                 method for designing organic ferromagnets",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "16",
  pages =        "1232--1239",
  day =          "15",
  month =        jun,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23915",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Jul 25 20:32:35 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "22 Apr 2015",
}

@Article{Nozaki:2015:EST,
  author =       "Hiroo Nozaki and Yuji Ikeda and Kazuhide Ichikawa and
                 Akitomo Tachibana",
  title =        "Electronic stress tensor analysis of molecules in gas
                 phase of {CVD} process for {GeSbTe} alloy",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "16",
  pages =        "1240--1251",
  day =          "15",
  month =        jun,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23920",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Jul 25 20:32:35 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 Apr 2015",
}

@Article{Farhat:2015:ICG,
  author =       "Ayman Farhat and Saleh N. Abdul-Al",
  title =        "Ab initio calculations of the ground and excited
                 states of the {ZrN} molecule including spin-orbit
                 effects",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "16",
  pages =        "1252--1258",
  day =          "15",
  month =        jun,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23921",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Jul 25 20:32:35 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "21 Apr 2015",
}

@Article{Jurij:2015:SNU,
  author =       "Re{\v{s}}{\v{c}}i{\v{c}} Jurij and Linse Per",
  title =        "Software News and Updates: {MOLSIM}: a modular
                 molecular simulation software",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "16",
  pages =        "1259--1274",
  day =          "15",
  month =        jun,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23919",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Jul 25 20:32:35 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "21 May 2015",
}

@Article{Anonymous:2015:CIVbj,
  author =       "Anonymous",
  title =        "Cover Image, Volume 36, Issue 17",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "17",
  pages =        "i--ii",
  day =          "30",
  month =        jun,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23956",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Jul 25 20:32:35 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "27 May 2015",
}

@Article{Drake:2015:FFD,
  author =       "Justin A. Drake and B. Montgomery Pettitt",
  title =        "Force field-dependent solution properties of glycine
                 oligomers",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "17",
  pages =        "1275--1285",
  day =          "30",
  month =        jun,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23934",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Jul 25 20:32:35 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 May 2015",
}

@Article{Koput:2015:IGS,
  author =       "Jacek Koput",
  title =        "Ab initio ground-state potential energy function and
                 vibration-rotation energy levels of imidogen, {NH}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "17",
  pages =        "1286--1294",
  day =          "30",
  month =        jun,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23931",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Jul 25 20:32:35 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "28 Apr 2015",
}

@Article{Yuan:2015:DHH,
  author =       "Haiyan Yuan and Jingping Zhang",
  title =        "{[DBU-H]$^+$} and {H$_2$O} as effective catalyst form
                 for 2,3-dihydropyrido[2,3-d]pyrimidin-4({1H})-ones: a
                 {DFT} study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "17",
  pages =        "1295--1303",
  day =          "30",
  month =        jun,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23923",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Jul 25 20:32:35 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 Apr 2015",
}

@Article{Long:2015:GGA,
  author =       "Thomas Long and Owen M. McDougal and Tim Andersen",
  title =        "{GAMPMS}: {Genetic} algorithm managed peptide mutant
                 screening",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "17",
  pages =        "1304--1310",
  day =          "30",
  month =        jun,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23928",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Jul 25 20:32:35 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "15 May 2015",
}

@Article{Szklarczyk:2015:PCG,
  author =       "Oliwia M. Szklarczyk and Eirini Arvaniti and Wilfred
                 F. van Gunsteren",
  title =        "Polarizable coarse-grained models for molecular
                 dynamics simulation of liquid cyclohexane",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "17",
  pages =        "1311--1321",
  day =          "30",
  month =        jun,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23929",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Jul 25 20:32:35 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "27 May 2015",
}

@Article{Marmitt:2015:DSI,
  author =       "Sandro Marmitt and Paulo F. B. Gon{\c{c}}alves",
  title =        "A {DFT} study on the insertion of {CO$_2$} into
                 styrene oxide catalyzed by
                 $1$-butyl-$3$-methyl-{Imidazolium} bromide ionic
                 liquid",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "17",
  pages =        "1322--1333",
  day =          "30",
  month =        jun,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23930",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Jul 25 20:32:35 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "15 May 2015",
}

@Article{Tsipis:2015:EBO,
  author =       "Athanassios C. Tsipis and Alexandros V. Stalikas",
  title =        "Electronic, bonding, and optical properties of {$1$ d}
                 {[CuCN]$_n$} ($ n = 1$--$ 10$) chains, {$ 24 $ d} {[Cu
                 CN]$_n$} ($ n = 2$ -- $ 10$) nanorings, and {$3$ d}
                 {[Cu$_n$ (CN)$_n$]$_m$ } ($ n = 4$, $ m = 2, 3$; $ n =
                 10$, $ m = 2$) tubes studied by {DFT \slash TD--DFT}
                 methods",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "17",
  pages =        "1334--1347",
  day =          "30",
  month =        jun,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23932",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Jul 25 20:32:35 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 Apr 2015",
}

@Article{Anonymous:2015:CIVbk,
  author =       "Anonymous",
  title =        "Cover Image, Volume 36, Issue 18",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "18",
  pages =        "i--ii",
  day =          "5",
  month =        jul,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23959",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Jul 25 20:32:35 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "12 Jun 2015",
}

@Article{Anonymous:2015:CIVbl,
  author =       "Anonymous",
  title =        "Cover Image, Volume 36, Issue 18",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "18",
  pages =        "iii--iv",
  day =          "5",
  month =        jul,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23960",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Jul 25 20:32:35 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "12 Jun 2015",
}

@Article{Li:2015:CXH,
  author =       "Wei Li and Yanli Zeng and Xiaoyan Li and Zheng Sun and
                 Lingpeng Meng",
  title =        "The competition of {Y $ \cdot $ O} and {X $ \cdot $ N}
                 halogen bonds to enhance the group {V} {$ \sigma
                 $}-hole interaction in the {NCY $ \cdot $ o} {PH$_3$ $
                 \cdot $ NCX} and {O PH$_3$ $ \cdot $ NCX $ \cdot $ NCY}
                 ({X}, {Y F}, {Cl}, and {Br}) complexes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "18",
  pages =        "1349--1358",
  day =          "5",
  month =        jul,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23922",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Jul 25 20:32:35 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "27 Apr 2015",
}

@Article{Sumi:2015:SFE,
  author =       "Tomonari Sumi and Ayori Mitsutake and Yutaka
                 Maruyama",
  title =        "A solvation-free-energy functional: a
                 reference-modified density functional formulation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "18",
  pages =        "1359--1369",
  day =          "5",
  month =        jul,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23942",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Jul 25 20:32:35 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  note =         "See erratum \cite{Sumi:2015:ESF}.",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "31 May 2015",
}

@Article{Huang:2015:NAR,
  author =       "Ming Huang and Timothy J. Giese and Darrin M. York",
  title =        "Nucleic acid reactivity: Challenges for
                 next-generation semiempirical quantum models",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "18",
  pages =        "1370--1389",
  day =          "5",
  month =        jul,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23933",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Jul 25 20:32:35 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "6 May 2015",
}

@Article{Weiss:2015:ROS,
  author =       "Alexander K. H. Weiss and Christian Ochsenfeld",
  title =        "A rigorous and optimized strategy for the evaluation
                 of the {Boys} function kernel in molecular electronic
                 structure theory",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "18",
  pages =        "1390--1398",
  day =          "5",
  month =        jul,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23935",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Jul 25 20:32:35 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/elefunt.bib;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "13 May 2015",
}

@Article{Fernandes:2015:QSL,
  author =       "Kyle D. Fernandes and C. Alicia Renison and Kevin J.
                 Naidoo",
  title =        "Quantum supercharger library: Hyper-parallelism of the
                 {Hartree--Fock} method",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "18",
  pages =        "1399--1409",
  day =          "5",
  month =        jul,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23936",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Jul 25 20:32:35 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "14 May 2015",
}

@Article{Renison:2015:QSL,
  author =       "C. Alicia Renison and Kyle D. Fernandes and Kevin J.
                 Naidoo",
  title =        "Quantum supercharger library: {Hyper}-parallel
                 integral derivatives algorithms for ab initio
                 {{QM\slash} MM} dynamics",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "18",
  pages =        "1410--1419",
  day =          "5",
  month =        jul,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23938",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Jul 25 20:32:35 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "14 May 2015",
}

@Article{Muller:2015:CSN,
  author =       "Carsten M{\"u}ller and Daniel Sp{\aa}ngberg",
  title =        "Calculation of the stability of nonperiodic solids
                 using classical force fields and the method of
                 increments: {N$_2$O} as an example",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "18",
  pages =        "1420--1427",
  day =          "5",
  month =        jul,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23939",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Jul 25 20:32:35 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "14 May 2015",
}

@Article{Anonymous:2015:CIVbm,
  author =       "Anonymous",
  title =        "Cover Image, Volume 36, Issue 19",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "19",
  pages =        "i--ii",
  day =          "15",
  month =        jul,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23988",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Jul 25 20:32:35 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 Jun 2015",
}

@Article{Bergeler:2015:MTB,
  author =       "Maike Bergeler and Carmen Herrmann and Markus Reiher",
  title =        "Mode-tracking based stationary-point optimization",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "19",
  pages =        "1429--1438",
  day =          "15",
  month =        jul,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23958",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Jul 25 20:32:35 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "15 Jun 2015",
}

@Article{Demichelis:2015:FPM,
  author =       "Raffaella Demichelis and Marco Bruno and Francesco R.
                 Massaro and Mauro Prencipe and Marco {De La Pierre} and
                 Fabrizio Nestola",
  title =        "First-principle modelling of forsterite surface
                 properties: Accuracy of methods and basis sets",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "19",
  pages =        "1439--1445",
  day =          "15",
  month =        jul,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23941",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Jul 25 20:32:35 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "14 May 2015",
}

@Article{Galvelis:2015:RSE,
  author =       "Raimondas Galvelis and Yuji Sugita",
  title =        "Replica state exchange metadynamics for improving the
                 convergence of free energy estimates",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "19",
  pages =        "1446--1455",
  day =          "15",
  month =        jul,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23945",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Jul 25 20:32:35 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 May 2015",
}

@Article{Ramirez-Manzanares:2015:HAM,
  author =       "Alonso Ramirez-Manzanares and Joaquin Pe{\~n}a and Jon
                 M. Azpiroz and Gabriel Merino",
  title =        "A hierarchical algorithm for molecular similarity
                 {(H-FORMS)}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "19",
  pages =        "1456--1466",
  day =          "15",
  month =        jul,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23947",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Jul 25 20:32:35 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "2 Jun 2015",
}

@Article{Hintze:2015:SSS,
  author =       "Kim Julia Hintze and Arne L{\"u}tzen and Thomas
                 Bredow",
  title =        "Structure and stability of supramolecular crown ether
                 complexes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "19",
  pages =        "1467--1472",
  day =          "15",
  month =        jul,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23950",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Jul 25 20:32:35 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "22 May 2015",
}

@Article{Lemkul:2015:SNU,
  author =       "Justin A. Lemkul and Beno{\^\i}t Roux and David van
                 der Spoel and Alexander D. {MacKerell Jr.}",
  title =        "Software News and Updates: Implementation of extended
                 {Lagrangian} dynamics in {GROMACS} for polarizable
                 simulations using the classical {Drude} oscillator
                 model",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "19",
  pages =        "1473--1479",
  day =          "15",
  month =        jul,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23937",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Jul 25 20:32:35 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "12 May 2015",
}

@Article{Yesylevskyy:2015:SNU,
  author =       "Semen O. Yesylevskyy",
  title =        "Software News and Updates: {Pteros 2.0}: {Evolution}
                 of the fast parallel molecular analysis library for
                 {C++} and {Python}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "19",
  pages =        "1480--1488",
  day =          "15",
  month =        jul,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23943",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Jul 25 20:32:35 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 https://www.math.utah.edu/pub/tex/bib/python.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "14 May 2015",
}

@Article{Anonymous:2015:CIVbn,
  author =       "Anonymous",
  title =        "Cover Image, Volume 36, Issue 20",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "20",
  pages =        "i--ii",
  day =          "30",
  month =        jul,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23997",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Jul 25 20:32:36 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "26 Jun 2015",
}

@Article{Higo:2015:VSC,
  author =       "Junichi Higo and Bhaskar Dasgupta and Tadaaki Mashimo
                 and Kota Kasahara and Yoshifumi Fukunishi and Haruki
                 Nakamura",
  title =        "Virtual-system-coupled adaptive umbrella sampling to
                 compute free-energy landscape for flexible molecular
                 docking",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "20",
  pages =        "1489--1501",
  day =          "30",
  month =        jul,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23948",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Jul 25 20:32:36 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "4 Jun 2015",
}

@Article{Xia:2015:MPB,
  author =       "Kelin Xia and Guo-Wei Wei",
  title =        "Multidimensional persistence in biomolecular data",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "20",
  pages =        "1502--1520",
  day =          "30",
  month =        jul,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23953",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Jul 25 20:32:36 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "30 May 2015",
}

@Article{Grajciar:2015:LMI,
  author =       "Luk{\'a}{\v{s}} Grajciar",
  title =        "Low-memory iterative density fitting",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "20",
  pages =        "1521--1535",
  day =          "30",
  month =        jul,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23961",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Jul 25 20:32:36 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "8 Jun 2015",
}

@Article{Miao:2015:AMD,
  author =       "Yinglong Miao and Ferran Feixas and Changsun Eun and
                 J. Andrew McCammon",
  title =        "Accelerated molecular dynamics simulations of protein
                 folding",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "20",
  pages =        "1536--1549",
  day =          "30",
  month =        jul,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23964",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Jul 25 20:32:36 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "12 Jun 2015",
}

@Article{Dittner:2015:EGO,
  author =       "Mark Dittner and Julian M{\"u}ller and Hasan Metin
                 Aktulga and Bernd Hartke",
  title =        "Efficient global optimization of reactive force-field
                 parameters",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "20",
  pages =        "1550--1561",
  day =          "30",
  month =        jul,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23966",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Jul 25 20:32:36 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "17 Jun 2015",
}

@Article{Sahoo:2015:PLP,
  author =       "Sudhir K. Sahoo and Nisanth N. Nair",
  title =        "A potential with low point charges for pure siliceous
                 zeolites",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "20",
  pages =        "1562--1567",
  day =          "30",
  month =        jul,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23968",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Jul 25 20:32:36 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "15 Jun 2015",
}

@Article{Xia:2015:SNU,
  author =       "Bing Xia and Artem Mamonov and Seppe Leysen and Karen
                 N. Allen and Sergei V. Strelkov and Ioannis Ch.
                 Paschalidis and Sandor Vajda and Dima Kozakov",
  title =        "Software News and Updates: Accounting for observed
                 small angle {X}-ray scattering profile in the
                 protein--protein docking server cluspro",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "20",
  pages =        "1568--1572",
  day =          "30",
  month =        jul,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23952",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Jul 25 20:32:36 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "10 Jun 2015",
}

@Article{Anonymous:2015:CIVbo,
  author =       "Anonymous",
  title =        "Cover Image, Volume 36, Issue 21",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "21",
  pages =        "i--ii",
  day =          "5",
  month =        aug,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24008",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Jul 25 20:32:36 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "14 Jul 2015",
}

@Article{Hernandez-Lima:2015:RIC,
  author =       "Joseelyne G. Hern{\'a}ndez-Lima and Jose E.
                 Barquera-Lozada and Gabriel Cuevas and Fernando
                 Cort{\'e}s-Guzm{\'a}n",
  title =        "The role of induced current density in steroelectronic
                 effects: {Perlin} effect",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "21",
  pages =        "1573--1578",
  day =          "5",
  month =        aug,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23965",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Jul 25 20:32:36 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "17 Jun 2015",
}

@Article{Nunes:2015:CPC,
  author =       "Sandra C. C. Nunes and Marie Skep{\"o} and Alberto A.
                 C. C. Pais",
  title =        "Confined polyelectrolytes: the complexity of a simple
                 system",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "21",
  pages =        "1579--1586",
  day =          "5",
  month =        aug,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23969",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Jul 25 20:32:36 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "12 Jun 2015",
}

@Article{Jensen:2015:ETS,
  author =       "Benjamin D. Jensen and Kristopher E. Wise and Gregory
                 M. Odegard",
  title =        "The effect of time step, thermostat, and strain rate
                 on {ReaxFF} simulations of mechanical failure in
                 diamond, graphene, and carbon nanotube",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "21",
  pages =        "1587--1596",
  day =          "5",
  month =        aug,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23970",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Jul 25 20:32:36 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "12 Jun 2015",
}

@Article{Gunera:2015:FBS,
  author =       "Jakub Gunera and Peter Kolb",
  title =        "Fragment-based similarity searching with infinite
                 color space",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "21",
  pages =        "1597--1608",
  day =          "5",
  month =        aug,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23974",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Jul 25 20:32:36 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "29 Jun 2015",
}

@Article{Plasser:2015:SAE,
  author =       "Felix Plasser and Benjamin Thomitzni and Stefanie A.
                 B{\"a}ppler and Jan Wenzel and Dirk R. Rehn and Michael
                 Wormit and Andreas Dreuw",
  title =        "Statistical analysis of electronic excitation
                 processes: Spatial location, compactness, charge
                 transfer, and electron-hole correlation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "21",
  pages =        "1609--1620",
  day =          "5",
  month =        aug,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23975",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Jul 25 20:32:36 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "29 Jun 2015",
}

@Article{Vasilevskaya:2015:MPM,
  author =       "Tatiana Vasilevskaya and Maria G. Khrenova and
                 Alexander V. Nemukhin and Walter Thiel",
  title =        "Mechanism of proteolysis in matrix metalloproteinase-2
                 revealed by {QM\slash MM} modeling",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "21",
  pages =        "1621--1630",
  day =          "5",
  month =        aug,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23977",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Jul 25 20:32:36 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Jul 2015",
}

@Article{Martinez:2015:SNU,
  author =       "Michael Martinez and Neil J. Bruce and Julia
                 Romanowska and Daria B. Kokh and Musa Ozboyaci and
                 Xiaofeng Yu and Mehmet Ali {\"O}zt{\"u}rk and Stefan
                 Richter and Rebecca C. Wade",
  title =        "Software News and Updates: {SDA 7}: a modular and
                 parallel implementation of the simulation of
                 diffusional association software",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "21",
  pages =        "1631--1645",
  day =          "5",
  month =        aug,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23971",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Jul 25 20:32:36 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "29 Jun 2015",
}

@Article{Anonymous:2015:CIVbp,
  author =       "Anonymous",
  title =        "Cover Image, Volume 36, Issue 22",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "22",
  pages =        "i--ii",
  day =          "15",
  month =        aug,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24016",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Jul 25 20:32:36 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "16 Jul 2015",
}

@Article{Anonymous:2015:CIVbq,
  author =       "Anonymous",
  title =        "Cover Image, Volume 36, Issue 22",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "22",
  pages =        "iii--iv",
  day =          "15",
  month =        aug,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24017",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Jul 25 20:32:36 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "16 Jul 2015",
}

@Article{Udagawa:2015:HDI,
  author =       "Taro Udagawa and Masanori Tachikawa",
  title =        "{H\slash D} isotope effect on charge-inverted
                 hydrogen-bonded systems: Systematic classification of
                 three different types in {H$_3$ $X$H\dottedbond
                 $Y$H$_3$ ($X$ = C, Si, or Ge, and $Y$ = B, Al, or Ga)}
                 with multicomponent calculation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "22",
  pages =        "1647--1654",
  day =          "15",
  month =        aug,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23978",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Jul 25 20:32:36 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "30 Jun 2015",
}

@Article{Tanaka:2015:TDR,
  author =       "Yuichi Tanaka and Norio Yoshida and Haruyuki Nakano",
  title =        "Three-dimensional reference interaction site model
                 self-consistent field analysis of solvent and
                 substituent effects on the absorption spectra of
                 {Brooker}'s merocyanine",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "22",
  pages =        "1655--1663",
  day =          "15",
  month =        aug,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23980",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Jul 25 20:32:36 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Jul 2015",
}

@Article{Sun:2015:LEG,
  author =       "Qiming Sun",
  title =        "{Libcint}: an efficient general integral library for
                 {Gaussian} basis functions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "22",
  pages =        "1664--1671",
  day =          "15",
  month =        aug,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23981",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Jul 25 20:32:36 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/elefunt.bib;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "30 Jun 2015",
}

@Article{Rohrmuller:2015:CTT,
  author =       "Martin Rohrm{\"u}ller and Alexander Hoffmann and
                 Christian Thierfelder and Sonja Herres-Pawlis and Wolf
                 Gero Schmidt",
  title =        "The {Cu$_2$ O$_2$} torture track for a real-life
                 system: {[Cu$_2$ (btmgp)$_2$O$_2$]$^{2+}$} oxo and
                 peroxo species in density functional calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "22",
  pages =        "1672--1685",
  day =          "15",
  month =        aug,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23983",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Jul 25 20:32:36 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Jul 2015",
}

@Article{Bieler:2015:OSF,
  author =       "Noah S. Bieler and Philippe H. H{\"u}nenberger",
  title =        "Orthogonal sampling in free-energy calculations of
                 residue mutations in a tripeptide: {TI} versus
                 {$\lambda$-LEUS}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "22",
  pages =        "1686--1697",
  day =          "15",
  month =        aug,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23984",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Jul 25 20:32:36 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Jul 2015",
}

@Article{Stenrup:2015:CNG,
  author =       "Michael Stenrup and Roland Lindh and Ignacio Fdez.
                 Galv{\'a}n",
  title =        "Constrained numerical gradients and composite
                 gradients: Practical tools for geometry optimization
                 and potential energy surface navigation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "22",
  pages =        "1698--1708",
  day =          "15",
  month =        aug,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23987",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Jul 25 20:32:36 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "3 Jul 2015",
}

@Article{Ishikura:2015:EEN,
  author =       "Takakazu Ishikura and Yuki Iwata and Tatsuro Hatano
                 and Takahisa Yamato",
  title =        "Energy exchange network of inter-residue interactions
                 within a thermally fluctuating protein molecule: a
                 computational study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "22",
  pages =        "1709--1718",
  day =          "15",
  month =        aug,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23989",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Jul 25 20:32:36 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "6 Jul 2015",
}

@Article{Anonymous:2015:CIVbr,
  author =       "Anonymous",
  title =        "Cover Image, Volume 36, Issue 23",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "23",
  pages =        "i--ii",
  day =          "5",
  month =        sep,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24024",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Jul 25 20:32:36 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "21 Jul 2015",
}

@Article{Zhou:2015:ABO,
  author =       "X. W. Zhou and D. K. Ward and M. E. Foster",
  title =        "An analytical bond-order potential for carbon",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "23",
  pages =        "1719--1735",
  day =          "5",
  month =        sep,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23949",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Jul 25 20:32:36 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "27 May 2015",
}

@Article{Viciano:2015:QMM,
  author =       "Ignacio Viciano and Raquel Castillo and Sergio
                 Mart{\'\i}",
  title =        "{QM\slash MM} modeling of the hydroxylation of the
                 androstenedione substrate catalyzed by cytochrome
                 {P450} aromatase {(CYP19A1)}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "23",
  pages =        "1736--1747",
  day =          "5",
  month =        sep,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23967",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Jul 25 20:32:36 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 Jun 2015",
}

@Article{Barigye:2015:MAI,
  author =       "Stephen J. Barigye and Matheus P. Freitas",
  title =        "Is molecular alignment an indispensable requirement in
                 the {MIA-QSAR} method?",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "23",
  pages =        "1748--1755",
  day =          "5",
  month =        sep,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23992",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Jul 25 20:32:36 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "29 Jun 2015",
}

@Article{Rusakov:2015:FCR,
  author =       "Yury Yu. Rusakov and Leonid B. Krivdin",
  title =        "Four-component relativistic {DFT} calculations of
                 {$^{77}$Se} {NMR} chemical shifts: a gateway to a
                 reliable computational scheme for the medium-sized
                 organoselenium molecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "23",
  pages =        "1756--1762",
  day =          "5",
  month =        sep,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23993",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Jul 25 20:32:36 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Jul 2015",
}

@Article{Wang:2015:BCA,
  author =       "Weizhou Wang and Tao Sun and Yu Zhang and Yi-Bo Wang",
  title =        "Benchmark calculations of the adsorption of aromatic
                 molecules on graphene",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "23",
  pages =        "1763--1771",
  day =          "5",
  month =        sep,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23994",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Jul 25 20:32:36 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "2 Jul 2015",
}

@Article{Xia:2015:LSA,
  author =       "Junchao Xia and William F. Flynn and Emilio Gallicchio
                 and Bin W. Zhang and Peng He and Zhiqiang Tan and
                 Ronald M. Levy",
  title =        "Large-scale asynchronous and distributed
                 multidimensional replica exchange molecular simulations
                 and efficiency analysis",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "23",
  pages =        "1772--1785",
  day =          "5",
  month =        sep,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23996",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Jul 25 20:32:36 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Jul 2015",
}

@Article{Anonymous:2015:CIVbs,
  author =       "Anonymous",
  title =        "Cover Image, Volume 36, Issue 24",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "24",
  pages =        "i--ii",
  day =          "15",
  month =        sep,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24051",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Sep 16 06:06:57 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "10 Aug 2015",
}

@Article{Kazachenko:2015:AGB,
  author =       "Sergey Kazachenko and Mark Giovinazzo and Kyle Wm.
                 Hall and Natalie M. Cann",
  title =        "Algorithms for {GPU}-based molecular dynamics
                 simulations of complex fluids: Applications to water,
                 mixtures, and liquid crystals",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "24",
  pages =        "1787--1804",
  day =          "15",
  month =        sep,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24000",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Sep 16 06:06:57 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "15 Jul 2015",
}

@Article{Hochheim:2015:AIC,
  author =       "Manuel Hochheim and Thomas Bredow",
  title =        "Adsorption-induced changes of intramolecular optical
                 transitions: {PTCDA\slash NaCl} and {PTCDA\slash KCl}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "24",
  pages =        "1805--1811",
  day =          "15",
  month =        sep,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23990",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Sep 16 06:06:57 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Jul 2015",
}

@Article{Heinz:2015:TSI,
  author =       "Norah Heinz and Michael Dolg and Albrecht Berkessel",
  title =        "A theoretical study of imine hydrocyanation catalyzed
                 by halogen-bonding",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "24",
  pages =        "1812--1817",
  day =          "15",
  month =        sep,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23999",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Sep 16 06:06:57 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Jul 2015",
}

@Article{Thenraj:2015:CER,
  author =       "Murugesan Thenraj and Ashoka G. Samuelson",
  title =        "Contrasting electronic requirements for {C H} binding
                 and {C H} activation in $ d^6 $ half-sandwich complexes
                 of rhenium and tungsten",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "24",
  pages =        "1818--1830",
  day =          "15",
  month =        sep,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24002",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Sep 16 06:06:57 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "15 Jul 2015",
}

@Article{Otero:2015:HBI,
  author =       "Nicol{\'a}s Otero and Christian {Van Alsenoy} and
                 Claude Pouchan and Panaghiotis Karamanis",
  title =        "{Hirshfeld}-based intrinsic polarizability density
                 representations as a tool to analyze molecular
                 polarizability",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "24",
  pages =        "1831--1843",
  day =          "15",
  month =        sep,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24003",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Sep 16 06:06:57 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "21 Jul 2015",
}

@Article{Hughes:2015:RSA,
  author =       "Timothy J. Hughes and Salvatore Cardamone and Paul L.
                 A. Popelier",
  title =        "Realistic sampling of amino acid geometries for a
                 multipolar polarizable force field",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "24",
  pages =        "1844--1857",
  day =          "15",
  month =        sep,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24006",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Sep 16 06:06:57 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "3 Aug 2015",
}

@Article{Huang:2015:ETAa,
  author =       "Jing Huang and Likai Du and Deping Hu and Zhenggang
                 Lan",
  title =        "Erratum: {Theoretical} analysis of excited states and
                 energy transfer mechanism in conjugated dendrimers",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "24",
  pages =        "1858--1858",
  day =          "15",
  month =        sep,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24005",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Sep 16 06:06:57 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  note =         "See \cite{Huang:2015:TAE}.",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "17 Jul 2015",
}

@Article{Anonymous:2015:CIVbt,
  author =       "Anonymous",
  title =        "Cover Image, Volume 36, Issue 25",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "25",
  pages =        "i--ii",
  day =          "30",
  month =        sep,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24056",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Sep 16 06:06:58 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "27 Aug 2015",
}

@Article{Su:2015:CRS,
  author =       "Pin-Chih Su and Cheng-Chieh Tsai and Shahila Mehboob
                 and Kirk E. Hevener and Michael E. Johnson",
  title =        "Comparison of radii sets, entropy, {QM} methods, and
                 sampling on {MM--PBSA}, {MM--GBSA}, and {QM\slash
                 MM--GBSA} ligand binding energies of {{\em F.
                 tularensis\/}} enoyl-{ACP} reductase {(FabI)}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "25",
  pages =        "1859--1873",
  day =          "30",
  month =        sep,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24011",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Sep 16 06:06:58 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "27 Jul 2015",
}

@Article{Zgarbova:2015:TAD,
  author =       "Marie Zgarbov{\'a} and Andreana M. Rosnik and F.
                 Javier Luque and Carles Curutchet and Petr
                 Jure{\v{c}}ka",
  title =        "Transferability and additivity of dihedral parameters
                 in polarizable and nonpolarizable empirical force
                 fields",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "25",
  pages =        "1874--1884",
  day =          "30",
  month =        sep,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24012",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Sep 16 06:06:58 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "30 Jul 2015",
}

@Article{Duan:2015:UBI,
  author =       "Rui Duan and Raudah Lazim and Dawei Zhang",
  title =        "Understanding the basis of {I50V}-induced affinity
                 decrease in {HIV-1} protease via molecular dynamics
                 simulations using polarized force field",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "25",
  pages =        "1885--1892",
  day =          "30",
  month =        sep,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24020",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Sep 16 06:06:58 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "22 Jul 2015",
}

@Article{Sanchez:2015:NQM,
  author =       "M. Luz S{\'a}nchez and Jos{\'e} C. Corchado and M.
                 Elena Mart{\'\i}n and Ignacio Fdez. Galv{\'a}n and Rute
                 Barata-Morgado and Manuel A. Aguilar",
  title =        "A new {QM\slash MM} method oriented to the study of
                 ionic liquids",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "25",
  pages =        "1893--1901",
  day =          "30",
  month =        sep,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24023",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Sep 16 06:06:58 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 Jul 2015",
}

@Article{Zhang:2015:EMC,
  author =       "Liangxiao Zhang and Peiwu Li and Jin Mao and Fei Ma
                 and Xiaoxia Ding and Qi Zhang",
  title =        "An enhanced {Monte Carlo} outlier detection method",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "25",
  pages =        "1902--1906",
  day =          "30",
  month =        sep,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24026",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Sep 16 06:06:58 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "31 Jul 2015",
}

@Article{Anjos:2015:TAE,
  author =       "Italo Curvelo Anjos and Gerd Bruno Rocha",
  title =        "A topological assessment of the electronic structure
                 of mesoionic compounds",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "25",
  pages =        "1907--1918",
  day =          "30",
  month =        sep,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24027",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Sep 16 06:06:58 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "31 Jul 2015",
}

@Article{Li:2015:VWE,
  author =       "Haisheng Li and Weiguang Chen and Xiaoyu Han and Liben
                 Li and Qiang Sun and Zhengxiao Guo and Yu Jia",
  title =        "{Van der Waals} Effects on semiconductor clusters",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "25",
  pages =        "1919--1927",
  day =          "30",
  month =        sep,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24028",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Sep 16 06:06:58 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "12 Aug 2015",
}

@Article{Anonymous:2015:CIVbu,
  author =       "Anonymous",
  title =        "Cover Image, Volume 36, Issue 26",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "26",
  pages =        "i--ii",
  day =          "5",
  month =        oct,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24186",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Sep 16 06:06:58 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "4 Sep 2015",
}

@Article{Anonymous:2015:CIVbv,
  author =       "Anonymous",
  title =        "Cover Image, Volume 36, Issue 26",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "26",
  pages =        "iii--iv",
  day =          "5",
  month =        oct,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24187",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Sep 16 06:06:58 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "4 Sep 2015",
}

@Article{Hitzenberger:2015:PRA,
  author =       "Manuel Hitzenberger and Thomas S. Hofer",
  title =        "Probing the range of applicability of structure- and
                 energy-adjusted {QM\slash MM} link bonds",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "26",
  pages =        "1929--1939",
  day =          "5",
  month =        oct,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24032",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Sep 16 06:06:58 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "3 Aug 2015",
}

@Article{Casassa:2015:EDA,
  author =       "Silvia Casassa and Alessandro Erba and Jacopo Baima
                 and Roberto Orlando",
  title =        "Electron density analysis of large (molecular and
                 periodic) systems: a parallel implementation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "26",
  pages =        "1940--1946",
  day =          "5",
  month =        oct,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24033",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Sep 16 06:06:58 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "31 Jul 2015",
}

@Article{Eller:2015:CAE,
  author =       "Joshua J. Eller and Karen Downey",
  title =        "Computational assessment of electron density in
                 metallo-organic nickel pincer complexes for formation
                 of {P C} bonds",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "26",
  pages =        "1947--1953",
  day =          "5",
  month =        oct,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24034",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Sep 16 06:06:58 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "25 Aug 2015",
}

@Article{Ghosh:2015:RSS,
  author =       "Anirban Ghosh and Rajat K. Chaudhuri and Sudip
                 Chattopadhyay and Uttam Sinha Mahapatra",
  title =        "Relativistic state-specific multireference
                 perturbation theory incorporating improved virtual
                 orbitals: Application to the ground state single-bond
                 dissociation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "26",
  pages =        "1954--1972",
  day =          "5",
  month =        oct,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24037",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Sep 16 06:06:58 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "13 Aug 2015",
}

@Article{Afanasyeva:2015:SNU,
  author =       "Arina Afanasyeva and Sergey Izmailov and Michel
                 Grigoriev and Michael Petukhov",
  title =        "Software News and Updates: {AquaBridge}: a novel
                 method for systematic search of structural water
                 molecules within the protein active sites",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "26",
  pages =        "1973--1977",
  day =          "5",
  month =        oct,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24022",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Sep 16 06:06:58 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "22 Jul 2015",
}

@Article{Kubar:2015:SNU,
  author =       "Tom{\'a}{\v{s}} Kuba{\v{r}} and Kai Welke and Gerrit
                 Groenhof",
  title =        "Software News and Updates: New {QM\slash MM}
                 implementation of the {DFTB3} method in the {\tt
                 gromacs} package",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "26",
  pages =        "1978--1989",
  day =          "5",
  month =        oct,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24029",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Sep 16 06:06:58 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "4 Aug 2015",
}

@Article{Kutzner:2015:SNU,
  author =       "Carsten Kutzner and Szil{\'a}rd P{\'a}ll and Martin
                 Fechner and Ansgar Esztermann and Bert L. de Groot and
                 Helmut Grubm{\"u}ller",
  title =        "Software News and Updates: Best bang for your buck:
                 {GPU} nodes for {GROMACS} biomolecular simulations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "26",
  pages =        "1990--2008",
  day =          "5",
  month =        oct,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24030",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Sep 16 06:06:58 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "4 Aug 2015",
}

@Article{Sumi:2015:ESF,
  author =       "Tomonari Sumi and Ayori Mitsutake and Yutaka
                 Maruyama",
  title =        "Erratum: {``A solvation-free-energy functional: a
                 reference-modified density functional formulation'' [J.
                 Comput. Chem. 2015, {\bf 36}, 1359--1369]}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "26",
  pages =        "2009--2011",
  day =          "5",
  month =        oct,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24035",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Sep 16 06:06:58 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  note =         "See \cite{Sumi:2015:SFE}.",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "31 Jul 2015",
}

@Article{Anonymous:2015:CIVbw,
  author =       "Anonymous",
  title =        "Cover Image, Volume 36, Issue 27",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "27",
  pages =        "i--ii",
  day =          "15",
  month =        oct,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24196",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sun Oct 25 07:42:00 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "18 Sep 2015",
}

@Article{Ding:2015:GNA,
  author =       "Yun Ding and Ye Fang and Wei P. Feinstein and
                 Jagannathan Ramanujam and David M. Koppelman and Juana
                 Moreno and Michal Brylinski and Mark Jarrell",
  title =        "{GeauxDock}: a novel approach for mixed-resolution
                 ligand docking using a descriptor-based force field",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "27",
  pages =        "2013--2026",
  day =          "15",
  month =        oct,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24031",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sun Oct 25 07:42:00 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "6 Aug 2015",
}

@Article{deAndrade:2015:EMR,
  author =       "Railton Barbosa de Andrade and Ezequiel Fragoso Vieira
                 Leit{\~a}o and Miguel Angelo Fonseca de Souza and
                 Elizete Ventura and Silmar Andrade do Monte",
  title =        "Effect of methylation on relative energies of
                 tautomers and on the intramolecular proton transfer
                 barriers of protonated nitrosamine: a {MR--CISD}
                 study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "27",
  pages =        "2027--2036",
  day =          "15",
  month =        oct,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24007",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sun Oct 25 07:42:00 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "14 Jul 2015",
}

@Article{Vyboishchikov:2015:MEE,
  author =       "Sergei F. Vyboishchikov",
  title =        "Modeling exact exchange potential in spherically
                 confined atoms",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "27",
  pages =        "2037--2043",
  day =          "15",
  month =        oct,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24040",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sun Oct 25 07:42:00 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "10 Aug 2015",
}

@Article{Chevrot:2015:ESM,
  author =       "Guillaume Chevrot and Eudes Eterno Fileti and Vitaly
                 V. Chaban",
  title =        "Enhanced stability of the model mini-protein in amino
                 acid ionic liquids and their aqueous solutions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "27",
  pages =        "2044--2051",
  day =          "15",
  month =        oct,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24042",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sun Oct 25 07:42:00 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "6 Aug 2015",
}

@Article{Pavlova:2015:PMA,
  author =       "Anna Pavlova and James C. Gumbart",
  title =        "Parametrization of macrolide antibiotics using the
                 force field toolkit",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "27",
  pages =        "2052--2063",
  day =          "15",
  month =        oct,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24043",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sun Oct 25 07:42:00 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "17 Aug 2015",
}

@Article{Vilseck:2015:ABG,
  author =       "Jonah Z. Vilseck and Jakub Kostal and Julian
                 Tirado-Rives and William L. Jorgensen",
  title =        "Application of a {BOSS-Gaussian} interface for
                 {QM\slash MM} simulations of {Henry} and methyl
                 transfer reactions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "27",
  pages =        "2064--2074",
  day =          "15",
  month =        oct,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24045",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sun Oct 25 07:42:00 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "27 Aug 2015",
}

@Article{Fihey:2015:SDP,
  author =       "Arnaud Fihey and Christian Hettich and J{\'e}r{\'e}my
                 Touzeau and Fran{\c{c}}ois Maurel and Aur{\'e}lie
                 Perrier and Christof K{\"o}hler and B{\'a}lint Aradi
                 and Thomas Frauenheim",
  title =        "{SCC--DFTB} parameters for simulating hybrid
                 gold-thiolates compounds",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "27",
  pages =        "2075--2087",
  day =          "15",
  month =        oct,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24046",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sun Oct 25 07:42:00 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "17 Aug 2015",
}

@Article{Anonymous:2015:CIVbx,
  author =       "Anonymous",
  title =        "Cover Image, Volume 36, Issue 28",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "28",
  pages =        "i--ii",
  day =          "30",
  month =        oct,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24204",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sun Oct 25 07:42:00 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "28 Sep 2015",
}

@Article{Vach:2015:DIS,
  author =       "Holger Vach and Lena V. Ivanova and Qadir K.
                 Timerghazin and Fatme Jardali and Ha-Linh Thi Le",
  title =        "A deeper insight into strain for the
                 sila-bi[6]prismane ({Si$_{18}$H$_{12}$}) cluster with
                 its endohedrally trapped silicon atom,
                 {Si$_{19}$H$_{12}$}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "28",
  pages =        "2089--2094",
  day =          "30",
  month =        oct,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24009",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sun Oct 25 07:42:00 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 Jul 2015",
}

@Article{Dolgonos:2015:SNS,
  author =       "Grygoriy A. Dolgonos and Koshka Mekalka",
  title =        "Strain in nonclassical silicon hydrides: an insight
                 into the ``ultrastability'' of sila-bi[6]prismane
                 {(Si$_{18}$ H$_{12}$)} cluster with the endohedrally
                 trapped silicon atom, {Si$_{19}$ H$_{12}$}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "28",
  pages =        "2095--2102",
  day =          "30",
  month =        oct,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24014",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sun Oct 25 07:42:00 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 Jul 2015",
}

@Article{Orimoto:2015:EME,
  author =       "Yuuichi Orimoto and Kai Liu and Yuriko Aoki",
  title =        "Elongation method for electronic structure
                 calculations of random {DNA} sequences",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "28",
  pages =        "2103--2113",
  day =          "30",
  month =        oct,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24047",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sun Oct 25 07:42:00 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "4 Sep 2015",
}

@Article{Genheden:2015:BAA,
  author =       "Samuel Genheden and Ulf Ryde and P{\"a}r
                 S{\"o}derhjelm",
  title =        "Binding affinities by alchemical perturbation using
                 {{QM\slash} MM} with a large {QM} system and
                 polarizable {MM} model",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "28",
  pages =        "2114--2124",
  day =          "30",
  month =        oct,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24048",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sun Oct 25 07:42:00 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "17 Aug 2015",
}

@Article{Santiago:2015:NDF,
  author =       "R{\'e}gis Tadeu Santiago and Roberto Luiz Andrade
                 Haiduke",
  title =        "New density functional parameterizations to accurate
                 calculations of electric field gradient variations
                 among compounds",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "28",
  pages =        "2125--2130",
  day =          "30",
  month =        oct,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24052",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sun Oct 25 07:42:00 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "18 Aug 2015",
}

@Article{Ryzhikov:2015:SSR,
  author =       "Maxim R. Ryzhikov and Vladimir A. Slepkov and Svetlana
                 G. Kozlova and Svyatoslav P. Gabuda and Vladimir E.
                 Fedorov",
  title =        "Solid-state reaction as a mechanism of {1T $
                 \leftrightarrow $ 2H} transformation in {MoS$_2$}
                 monolayers",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "28",
  pages =        "2131--2134",
  day =          "30",
  month =        oct,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24188",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sun Oct 25 07:42:00 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "17 Sep 2015",
}

@Article{Lamsabhi:2015:EIT,
  author =       "Al Mokhtar Lamsabhi and Soledad Guti{\'e}rrez-Oliva
                 and Otilia M{\'o} and Alejandro Toro-Labb{\'e} and
                 Manuel Y{\'a}{\~n}ez",
  title =        "Effects of the ionization in the tautomerism of
                 uracil: a reaction electronic flux perspective",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "28",
  pages =        "2135--2145",
  day =          "30",
  month =        oct,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24054",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sun Oct 25 07:42:00 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "18 Aug 2015",
}

@Article{Anonymous:2015:CIVby,
  author =       "Anonymous",
  title =        "Cover Image, Volume 36, Issue 29",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "29",
  pages =        "i--ii",
  day =          "5",
  month =        nov,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24220",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sun Oct 25 07:42:00 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "28 Sep 2015",
}

@Article{Sakalli:2015:PPS,
  author =       "Ilkay Sakalli and Ernst-Walter Knapp",
  title =        "{pK$_A$} in proteins solving the {Poisson--Boltzmann}
                 equation with finite elements",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "29",
  pages =        "2147--2157",
  day =          "5",
  month =        nov,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24053",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sun Oct 25 07:42:00 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "18 Aug 2015",
}

@Article{Aidas:2015:AAP,
  author =       "Kestutis Aidas and Kiril Lanevskij and Rytis Kubilius
                 and Liutauras Juska and Daumantas Petkevicius and
                 Pranas Japertas",
  title =        "Aqueous acidities of primary benzenesulfonamides:
                 Quantum chemical predictions based on density
                 functional theory and {SMD}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "29",
  pages =        "2158--2167",
  day =          "5",
  month =        nov,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23998",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sun Oct 25 07:42:00 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Jul 2015",
}

@Article{Pan:2015:CCS,
  author =       "Sudip Pan and Ashutosh Gupta and Ranajit Saha and
                 Gabriel Merino and Pratim K. Chattaraj",
  title =        "A coupled-cluster study on the noble gas binding
                 ability of metal cyanides versus metal halides (metal =
                 {Cu}, {Ag}, {Au})",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "29",
  pages =        "2168--2176",
  day =          "5",
  month =        nov,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24190",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sun Oct 25 07:42:00 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 Sep 2015",
}

@Article{Mondal:2015:DEO,
  author =       "Krishnakanta Mondal and Arup Banerjee and Alessandro
                 Fortunelli and Tapan K. Ghanty",
  title =        "Does enhanced oxygen activation always facilitate {CO}
                 oxidation on gold clusters?",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "29",
  pages =        "2177--2187",
  day =          "5",
  month =        nov,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24194",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sun Oct 25 07:42:00 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "27 Sep 2015",
}

@Article{Partovi-Azar:2015:EFC,
  author =       "Pouya Partovi-Azar and Thomas D. K{\"u}hne",
  title =        "Efficient ``On-the-Fly'' calculation of {Raman}
                 Spectra from Ab-Initio molecular dynamics: Application
                 to hydrophobic\slash hydrophilic solutes in bulk
                 water",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "29",
  pages =        "2188--2192",
  day =          "5",
  month =        nov,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24198",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sun Oct 25 07:42:00 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 Sep 2015",
}

@Article{Gapurenko:2015:GCG,
  author =       "Olga A. Gapurenko and Andrey G. Starikov and Ruslan M.
                 Minyaev and Vladimir I. Minkin",
  title =        "Germanium, carbon-germanium, and silicon-germanium
                 triangulenes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "29",
  pages =        "2193--2199",
  day =          "5",
  month =        nov,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24199",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sun Oct 25 07:42:00 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "22 Sep 2015",
}

@Article{Sibaev:2015:SNU,
  author =       "Marat Sibaev and Deborah L. Crittenden",
  title =        "Software News and Updates: The {PyPES} library of high
                 quality semi-global potential energy surfaces",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "29",
  pages =        "2200--2207",
  day =          "5",
  month =        nov,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24192",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sun Oct 25 07:42:00 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "25 Sep 2015",
}

@Article{Huang:2015:ETAb,
  author =       "Jing Huang and Likai Du and Deping Hu and Zhenggang
                 Lan",
  title =        "Erratum: {Theoretical} analysis of excited states and
                 energy transfer mechanism in conjugated dendrimers",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "29",
  pages =        "2208--2208",
  day =          "5",
  month =        nov,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24041",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sun Oct 25 07:42:00 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  note =         "See \cite{Huang:2015:ETAa}.",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "28 Sep 2015",
}

@Article{Anonymous:2015:CIVbz,
  author =       "Anonymous",
  title =        "Cover Image, Volume 36, Issue 30",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "30",
  pages =        "i--ii",
  day =          "15",
  month =        nov,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24238",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sun Oct 25 07:42:01 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "21 Oct 2015",
}

@Article{Anonymous:2015:CIVca,
  author =       "Anonymous",
  title =        "Cover Image, Volume 36, Issue 30",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "30",
  pages =        "iii--iv",
  day =          "15",
  month =        nov,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24239",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sun Oct 25 07:42:01 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "21 Oct 2015",
}

@Article{Otsuka:2015:AAB,
  author =       "Takao Otsuka and Noriaki Okimoto and Makoto Taiji",
  title =        "Assessment and acceleration of binding energy
                 calculations for protein-ligand complexes by the
                 fragment molecular orbital method",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "30",
  pages =        "2209--2218",
  day =          "15",
  month =        nov,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24055",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sun Oct 25 07:42:01 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 Sep 2015",
}

@Article{Koput:2015:ISC,
  author =       "Jacek Koput",
  title =        "Ab Initio spectroscopic characterization of borane,
                 {BH}, in its {X $^1 \Sigma^+$} electronic state",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "30",
  pages =        "2219--2227",
  day =          "15",
  month =        nov,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24200",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sun Oct 25 07:42:01 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Oct 2015",
}

@Article{Gong:2015:TVH,
  author =       "Wenjing Gong and Ruibo Wu and Yingkai Zhang",
  title =        "Thiol versus hydroxamate as zinc binding group in
                 {HDAC} inhibition: An Ab initio {QM\slash MM} molecular
                 dynamics study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "30",
  pages =        "2228--2235",
  day =          "15",
  month =        nov,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24203",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sun Oct 25 07:42:01 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "9 Oct 2015",
}

@Article{Neumann:2015:MMA,
  author =       "Tobias Neumann and Denis Danilov and Wolfgang Wenzel",
  title =        "Multiparticle moves in acceptance rate optimized
                 {Monte Carlo}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "30",
  pages =        "2236--2245",
  day =          "15",
  month =        nov,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24205",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sun Oct 25 07:42:01 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "13 Oct 2015",
}

@Article{Cammi:2015:NEP,
  author =       "Roberto Cammi",
  title =        "A new extension of the polarizable continuum model:
                 Toward a quantum chemical description of chemical
                 reactions at extreme high pressure",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "30",
  pages =        "2246--2259",
  day =          "15",
  month =        nov,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24206",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sun Oct 25 07:42:01 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "21 Oct 2015",
}

@Article{Modesto-Costa:2015:WSE,
  author =       "Lucas Modesto-Costa and Elmar Uhl and Itamar Borges
                 Jr",
  title =        "Water solvent effects using continuum and discrete
                 models: the nitromethane molecule, {CH$_3$ NO$_2$}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "30",
  pages =        "2260--2269",
  day =          "15",
  month =        nov,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24208",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sun Oct 25 07:42:01 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "10 Oct 2015",
}

@Article{Anonymous:2015:ECG,
  author =       "Anonymous",
  title =        "Erratum to {Csonka, G. I., Nguyen, N. A., \&
                 Kolossv{\'a}ry, I. (1997). Simple tests for density
                 functional methods. Journal of Computational Chemistry,
                 18 (12), 1534--1545. (DOI: \url{c7rfjv})}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "30",
  pages =        "2270--2270",
  day =          "15",
  month =        nov,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/c7rfjv",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sun Oct 25 07:42:01 MDT 2015",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  note =         "See \cite{Csonka:1997:STD}.",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "9 Oct 2015",
  xxDOI =        "https://doi.org/10.1002/(SICI)1096-987X(199709)18:12<1534::AID-JCC10>3.0.CO%3B2-K",
  xxtitle =      "Erratum to {Csonka, G. I., Nguyen, N. A., \&
                 Kolossv{\'a}ry, I. (1997). Simple tests for density
                 functional methods. Journal of Computational Chemistry,
                 18 (12), 1534--1545. (DOI:
                 \url{10.1002/(SICI)1096-987X(199709)18:12<1534::AID-JCC10>3.0.CO;2-K})}",
}

@Article{Anonymous:2015:CIVcb,
  author =       "Anonymous",
  title =        "Cover Image, Volume 36, Issue 31",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "31",
  pages =        "i--ii",
  day =          "5",
  month =        dec,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24246",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 8 11:29:54 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "27 Oct 2015",
}

@Article{Anonymous:2015:CIVcc,
  author =       "Anonymous",
  title =        "Cover Image, Volume 36, Issue 31",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "31",
  pages =        "iii--iv",
  day =          "5",
  month =        dec,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24247",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 8 11:29:54 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "27 Oct 2015",
}

@Article{Anonymous:2015:CIVcd,
  author =       "Anonymous",
  title =        "Cover Image, Volume 36, Issue 31",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "31",
  pages =        "v--vi",
  day =          "5",
  month =        dec,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24251",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 8 11:29:54 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "27 Oct 2015",
}

@Article{Carnimeo:2015:AGM,
  author =       "Ivan Carnimeo and Chiara Cappelli and Vincenzo
                 Barone",
  title =        "Analytical gradients for {MP2}, double hybrid
                 functionals, and {TD-DFT} with polarizable embedding
                 described by fluctuating charges",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "31",
  pages =        "2271--2290",
  day =          "5",
  month =        dec,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24195",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 8 11:29:54 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 Sep 2015",
}

@Article{Bartolomei:2015:LES,
  author =       "M. Bartolomei and F. Pirani and J. M. C. Marques",
  title =        "Low-energy structures of benzene clusters with a novel
                 accurate potential surface",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "31",
  pages =        "2291--2301",
  day =          "5",
  month =        dec,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24201",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 8 11:29:54 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "30 Sep 2015",
}

@Article{Fraenkel:2015:ISL,
  author =       "Dan Fraenkel",
  title =        "Ion strength limit of computed excess functions based
                 on the linearized {Poisson--Boltzmann} equation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "31",
  pages =        "2302--2316",
  day =          "5",
  month =        dec,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24209",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 8 11:29:54 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  note =         "See erratum \cite{Fraenkel:2016:ECI}.",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 Oct 2015",
}

@Article{Fan:2015:DDS,
  author =       "Guo-Liang Fan and Xiao-Yan Zhang and Yan-Ling Liu and
                 Yi Nang and Hui Wang",
  title =        "{DSPMP}: Discriminating secretory proteins of malaria
                 parasite by hybridizing different descriptors of
                 {Chou}'s pseudo amino acid patterns",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "31",
  pages =        "2317--2327",
  day =          "5",
  month =        dec,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24210",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 8 11:29:54 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "20 Oct 2015",
}

@Article{Varadwaj:2015:HTM,
  author =       "Pradeep R. Varadwaj and Arpita Varadwaj and Bih-Yaw
                 Jin",
  title =        "Hexahalogenated and their mixed benzene derivatives as
                 prototypes for the understanding of halogen$ \cdots $
                 halogen intramolecular interactions: {New} insights
                 from combined {DFT}, {QTAIM-}, and {RDG}-based {NCI}
                 analyses",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "31",
  pages =        "2328--2343",
  day =          "5",
  month =        dec,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24211",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 8 11:29:54 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "27 Oct 2015",
}

@Article{Mori:2015:STB,
  author =       "Yoshiharu Mori and Hisashi Okumura",
  title =        "Simulated tempering based on global balance or
                 detailed balance conditions: {Suwa--Todo}, heat bath,
                 and {Metropolis} algorithms",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "31",
  pages =        "2344--2349",
  day =          "5",
  month =        dec,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24213",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 8 11:29:54 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "15 Oct 2015",
}

@Article{Kumar:2015:SNU,
  author =       "Anmol Kumar and Sachin D. Yeole and Shridhar R. Gadre
                 and Rafael L{\'o}pez and Jaime F. Rico and Guillermo
                 Ram{\'\i}rez and Ignacio Ema and David Zorrilla",
  title =        "Software News and Updates: {DAMQT 2.1.0}: a new
                 version of the {DAMQT} package enabled with the
                 topographical analysis of electron density and
                 electrostatic potential in molecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "31",
  pages =        "2350--2359",
  day =          "5",
  month =        dec,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24212",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 8 11:29:54 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "27 Oct 2015",
}

@Article{Anonymous:2015:CIVce,
  author =       "Anonymous",
  title =        "Cover Image, Volume 36, Issue 32",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "32",
  pages =        "i--ii",
  day =          "15",
  month =        dec,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24258",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 8 11:29:54 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "18 Nov 2015",
}

@Article{Cardamone:2015:PCD,
  author =       "Salvatore Cardamone and Paul L. A. Popelier",
  title =        "Prediction of conformationally dependent atomic
                 multipole moments in carbohydrates",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "32",
  pages =        "2361--2373",
  day =          "15",
  month =        dec,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24215",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 8 11:29:54 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "8 Nov 2015",
}

@Article{Li:2015:CCI,
  author =       "Yuanyuan Li and Li Wang and Xugeng Guo and Jinglai
                 Zhang",
  title =        "A {CASSCF\slash CASPT2} insight into excited-state
                 intramolecular proton transfer of four imidazole
                 derivatives",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "32",
  pages =        "2374--2380",
  day =          "15",
  month =        dec,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24216",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 8 11:29:54 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "13 Oct 2015",
}

@Article{Petukh:2015:SIS,
  author =       "Marharyta Petukh and Min Zhang and Emil Alexov",
  title =        "Statistical investigation of surface bound ions and
                 further development of {BION} server to include {pH}
                 and salt dependence",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "32",
  pages =        "2381--2393",
  day =          "15",
  month =        dec,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24218",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 8 11:29:54 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "20 Oct 2015",
}

@Article{Hellstrom:2015:TDE,
  author =       "Matti Hellstr{\"o}m and Daniel Sp{\aa}ngberg and
                 Kersti Hermansson",
  title =        "Treatment of delocalized electron transfer in periodic
                 and embedded cluster {DFT} calculations: the case of
                 {Cu} on {ZnO} (10$ \bar 1 $0)",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "32",
  pages =        "2394--2405",
  day =          "15",
  month =        dec,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24219",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 8 11:29:54 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "3 Nov 2015",
}

@Article{Nozawa:2015:CAP,
  author =       "Takuma Nozawa and Kazuaki Z. Takahashi and Tetsu
                 Narumi and Kenji Yasuoka",
  title =        "Comparison of the accuracy of periodic reaction field
                 methods in molecular dynamics simulations of a model
                 liquid crystal system",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "32",
  pages =        "2406--2411",
  day =          "15",
  month =        dec,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24222",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 8 11:29:54 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "3 Nov 2015",
}

@Article{Yourdkhani:2015:IBT,
  author =       "Sirous Yourdkhani and Tatiana Korona and Nasser L.
                 Hadipour",
  title =        "Interplay between tetrel and triel bonds in
                 {RC$_6$H$_4$CN$ \cdot $MF$_3$ CN$ \cdot $BX$_3$}
                 complexes: a combined symmetry-adapted perturbation
                 theory, {M{\o}ller--Plesset}, and quantum theory of
                 atoms-in-molecules study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "32",
  pages =        "2412--2428",
  day =          "15",
  month =        dec,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24226",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 8 11:29:54 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "27 Oct 2015",
}

@Article{Sanchez-Flores:2015:EPA,
  author =       "Eric Iv{\'a}n S{\'a}nchez-Flores and Rodrigo
                 Ch{\'a}vez-Calvillo and Todd A. Keith and Gabriel
                 Cuevas and Tom{\'a}s Rocha-Rinza and Fernando
                 Cort{\'e}s-Guzm{\'a}n",
  title =        "Erratum: {Properties of atoms in electronically
                 excited molecules within the formalism of TDDFT [J.
                 Comput Chem. 2014, {\bf 35}, 820--828]}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "36",
  number =       "32",
  pages =        "2429--2429",
  day =          "15",
  month =        dec,
  year =         "2015",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24224",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 8 11:29:54 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  note =         "See \cite{Sanchez-Flores:2014:PAE}.",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 Oct 2015",
}

@Article{Anonymous:2016:CIVa,
  author =       "Anonymous",
  title =        "Cover Image, Volume 37, Issue 1",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "1",
  pages =        "i--i",
  day =          "5",
  month =        jan,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24261",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 8 11:29:54 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "26 Nov 2015",
}

@Article{Anonymous:2016:CIVb,
  author =       "Anonymous",
  title =        "Cover Image, Volume 37, Issue 1",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "1",
  pages =        "ii--ii",
  day =          "5",
  month =        jan,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24262",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 8 11:29:54 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "26 Nov 2015",
}

@Article{Anonymous:2016:CIVc,
  author =       "Anonymous",
  title =        "Cover Image, Volume 37, Issue 1",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "1",
  pages =        "iii--iii",
  day =          "5",
  month =        jan,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24263",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 8 11:29:54 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "26 Nov 2015",
}

@Article{Anonymous:2016:IICa,
  author =       "Anonymous",
  title =        "Issue Information --- Coming Soon, Volume 37, Issue
                 1",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "1",
  pages =        "1--1",
  day =          "5",
  month =        jan,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24121",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 8 11:29:54 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "26 Nov 2015",
}

@Article{Anonymous:2016:IICb,
  author =       "Anonymous",
  title =        "Issue Information --- Copyright, Volume 37, Issue 1",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "1",
  pages =        "2--2",
  day =          "5",
  month =        jan,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24124",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 8 11:29:54 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "26 Nov 2015",
}

@Article{Anonymous:2016:IIEa,
  author =       "Anonymous",
  title =        "Issue Information -- {Editorial Board}, Volume 37,
                 Issue 1",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "1",
  pages =        "3--3",
  day =          "5",
  month =        jan,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24123",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 8 11:29:54 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "26 Nov 2015",
}

@Article{Anonymous:2016:IITa,
  author =       "Anonymous",
  title =        "Issue Information --- Table of Contents Volume 37,
                 Issue 1",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "1",
  pages =        "4--8",
  day =          "5",
  month =        jan,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24122",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 8 11:29:54 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "26 Nov 2015",
}

@Article{Anonymous:2016:EPR,
  author =       "Anonymous",
  title =        "Editorial: {Paul Von Ragu{\'e} Schleyer}
                 (1930--2014)",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "1",
  pages =        "9--9",
  day =          "5",
  month =        jan,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24240",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 8 11:29:54 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "31 Oct 2015",
}

@Article{Wirz:2016:SFG,
  author =       "Lukas N. Wirz and Ralf Tonner and Andreas Hermann and
                 Rebecca Sure and Peter Schwerdtfeger",
  title =        "From small fullerenes to the graphene limit: a
                 harmonic force-field method for fullerenes and a
                 comparison to density functional calculations for
                 {Goldberg--Coxeter} fullerenes up to {C$_{980}$}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "1",
  pages =        "10--17",
  day =          "5",
  month =        jan,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23894",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 8 11:29:54 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "26 Mar 2015",
}

@Article{Achazi:2016:TEI,
  author =       "Andreas J. Achazi and Larissa K. S. von Krbek and
                 Christoph A. Schalley and Beate Paulus",
  title =        "Theoretical and experimental investigation of
                 crown\slash ammonium complexes in solution",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "1",
  pages =        "18--24",
  day =          "5",
  month =        jan,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23914",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 8 11:29:54 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "13 Apr 2015",
}

@Article{Cormanich:2016:IIC,
  author =       "Rodrigo A. Cormanich and Roberto Rittner and David
                 O'Hagan and Michael B{\"u}hl",
  title =        "Inter- and intramolecular {CF$ \cdots $C\doublebond O}
                 interactions on aliphatic and cyclohexane carbonyl
                 derivatives",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "1",
  pages =        "25--33",
  day =          "5",
  month =        jan,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23918",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 8 11:29:54 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 Apr 2015",
}

@Article{Wang:2016:ODN,
  author =       "Changwei Wang and Liangyu Guan and David Danovich and
                 Sason Shaik and Yirong Mo",
  title =        "The origins of the directionality of noncovalent
                 intermolecular interactions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "1",
  pages =        "34--45",
  day =          "5",
  month =        jan,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23946",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 8 11:29:54 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "25 May 2015",
}

@Article{Zhou:2016:NIC,
  author =       "Yunfei Zhou and Xiaoguang Bao and Weston Thatcher
                 Borden",
  title =        "Nucleus-independent chemical shift analysis of the
                 electronic states of the {(CO)$_4$}, {(CS)$_4$}, and
                 {(CSe)$_4$} molecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "1",
  pages =        "46--48",
  day =          "5",
  month =        jan,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23962",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 8 11:29:54 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "8 Jun 2015",
}

@Article{Karton:2016:HFP,
  author =       "Amir Karton and Peter R. Schreiner and Jan M. L.
                 Martin",
  title =        "Heats of formation of platonic hydrocarbon cages by
                 means of high-level thermochemical procedures",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "1",
  pages =        "49--58",
  day =          "5",
  month =        jan,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23963",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 8 11:29:54 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "12 Jun 2015",
}

@Article{Anand:2016:HBA,
  author =       "Megha Anand and Israel Fern{\'a}ndez and Henry F.
                 {Schaefer III} and Judy I-Chia Wu",
  title =        "Hydrogen bond--aromaticity cooperativity in
                 self-assembling $4$-pyridone chains",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "1",
  pages =        "59--63",
  day =          "5",
  month =        jan,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23976",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 8 11:29:54 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 Jun 2015",
}

@Article{Lupan:2016:MEI,
  author =       "Alexandru Lupan and R. Bruce King",
  title =        "Molybdatricarbaboranes as examples of isocloso
                 metallaborane deltahedra with three carbon vertices",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "1",
  pages =        "64--69",
  day =          "5",
  month =        jan,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23995",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 8 11:29:54 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "16 Jul 2015",
}

@Article{Olah:2016:IGC,
  author =       "George A. Olah and G. K. Surya Prakash and Golam
                 Rasul",
  title =        "Ab initio \slash {GIAO-CCSD(T)$^{13}$} {C} {NMR} study
                 of the rearrangement and dynamic aspects of rapidly
                 equilibrating tertiary carbocations, {C$_6$H$_{13}^+$}
                 and {C$_7$H$_{15}^+$}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "1",
  pages =        "70--77",
  day =          "5",
  month =        jan,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24019",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 8 11:29:54 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "20 Jul 2015",
}

@Article{Carbo-Dorca:2016:AQM,
  author =       "Ramon Carb{\'o}-Dorca",
  title =        "Aromaticity, quantum multimolecular polyhedra, and
                 quantum {QSPR} fundamental equation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "1",
  pages =        "78--82",
  day =          "5",
  month =        jan,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24021",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 8 11:29:54 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "18 Aug 2015",
}

@Article{Petraglia:2016:BSS,
  author =       "Riccardo Petraglia and Adrien Nicola{\"\i} and Matthew
                 D. Wodrich and Michele Ceriotti and Clemence
                 Corminboeuf",
  title =        "Beyond static structures: Putting forth {REMD} as a
                 tool to solve problems in computational organic
                 chemistry",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "1",
  pages =        "83--92",
  day =          "5",
  month =        jan,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24025",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 8 11:29:54 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "31 Jul 2015",
}

@Article{Kaupp:2016:ETP,
  author =       "Martin Kaupp and Simon G{\"u}ckel and Manuel Renz and
                 Sascha Klawohn and Kolja Theilacker and Matthias
                 Parthey and Christoph Lambert",
  title =        "Electron transfer pathways in mixed-valence
                 paracyclophane-bridged bis-triarylamine radical
                 cations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "1",
  pages =        "93--102",
  day =          "5",
  month =        jan,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24038",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 8 11:29:54 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "12 Aug 2015",
}

@Article{Yu:2016:DAS,
  author =       "Xiaohu Yu and Artem R. Oganov and Ivan A. Popov and
                 Alexander I. Boldyrev",
  title =        "{d-AO} spherical aromaticity in {Ce$_6$O$_8$}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "1",
  pages =        "103--109",
  day =          "5",
  month =        jan,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24049",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 8 11:29:54 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "18 Aug 2015",
}

@Article{Edel:2016:IFP,
  author =       "Klara Edel and Reinhold F. Fink and Holger F.
                 Bettinger",
  title =        "Isomerization and fragmentation pathways of
                 1,2-azaborine",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "1",
  pages =        "110--116",
  day =          "5",
  month =        jan,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24189",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 8 11:29:54 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "29 Sep 2015",
}

@Article{Levandowski:2016:SHA,
  author =       "Brian J. Levandowski and Lufeng Zou and K. N. Houk",
  title =        "{Schleyer} hyperconjugative aromaticity and
                 {Diels--Alder} reactivity of $5$-substituted
                 cyclopentadienes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "1",
  pages =        "117--123",
  day =          "5",
  month =        jan,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24191",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 8 11:29:54 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Oct 2015",
}

@Article{Lii:2016:CMM,
  author =       "Jenn-Huei Lii and Norman L. Allinger and Ching-Han Hu
                 and Henry F. {Schaefer III}",
  title =        "Catenanes: a molecular mechanics analysis of the
                 {(C$_{13}$H$_{26}$)$_2$} Structure {13-13 D2}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "1",
  pages =        "124--129",
  day =          "5",
  month =        jan,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24193",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 8 11:29:54 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "29 Oct 2015",
}

@Article{Kraka:2016:REB,
  author =       "Elfi Kraka and Dani Setiawan and Dieter Cremer",
  title =        "Re-evaluation of the bond length--bond strength rule:
                 the stronger bond is not always the shorter bond",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "1",
  pages =        "130--142",
  day =          "5",
  month =        jan,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24207",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 8 11:29:54 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "29 Oct 2015",
}

@Article{Matta:2016:BMR,
  author =       "Ch{\'e}rif F. Matta and Seyed Abdolreza Sadjadi and
                 Dale A. Braden and Gernot Frenking",
  title =        "The barrier to the methyl rotation in Cis-$2$-butene
                 and its isomerization energy to Trans-$2$-butene,
                 revisited",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "1",
  pages =        "143--154",
  day =          "5",
  month =        jan,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24223",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 8 11:29:54 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "18 Nov 2015",
}

@Article{Anonymous:2016:CIVd,
  author =       "Anonymous",
  title =        "Cover Image, Volume 37, Issue 2",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "2",
  pages =        "i--i",
  day =          "15",
  month =        jan,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24269",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 8 11:29:55 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "17 Dec 2015",
}

@Article{Anonymous:2016:CIVe,
  author =       "Anonymous",
  title =        "Cover Image, Volume 37, Issue 2",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "2",
  pages =        "ii--ii",
  day =          "15",
  month =        jan,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24270",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 8 11:29:55 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "17 Dec 2015",
}

@Article{Anonymous:2016:IICc,
  author =       "Anonymous",
  title =        "Issue Information --- Coming Soon, Volume 37, Issue
                 2",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "2",
  pages =        "155--155",
  day =          "15",
  month =        jan,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24057",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 8 11:29:55 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "17 Dec 2015",
}

@Article{Anonymous:2016:IICd,
  author =       "Anonymous",
  title =        "Issue Information --- Copyright, Volume 37, Issue 2",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "2",
  pages =        "156--156",
  day =          "15",
  month =        jan,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24060",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 8 11:29:55 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "17 Dec 2015",
}

@Article{Anonymous:2016:IIEb,
  author =       "Anonymous",
  title =        "Issue Information --- {Editorial Board}, Volume 37,
                 Issue 2",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "2",
  pages =        "157--157",
  day =          "15",
  month =        jan,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24059",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 8 11:29:55 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "17 Dec 2015",
}

@Article{Anonymous:2016:IITb,
  author =       "Anonymous",
  title =        "Issue Information --- Table of Contents, Volume 37,
                 Issue 2",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "2",
  pages =        "158--161",
  day =          "15",
  month =        jan,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24058",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 8 11:29:55 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "17 Dec 2015",
}

@Article{Mendoza-Cortes:2016:PCP,
  author =       "Jose L. Mendoza-Cortes and Qi An and William A.
                 {Goddard III} and Caichao Ye and Sergey Zybin",
  title =        "Prediction of the crystal packing of
                 di-tetrazine-tetroxide {(DTTO)} energetic material",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "2",
  pages =        "163--167",
  day =          "15",
  month =        jan,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23893",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 8 11:29:55 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "18 Mar 2015",
}

@Article{Jiao:2016:CCS,
  author =       "Haijun Jiao and Kathrin Junge and Elisabetta Alberico
                 and Matthias Beller",
  title =        "A comparative computationally study about the defined
                 {m(II)} pincer hydrogenation catalysts (m = FE, Ru,
                 Os)",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "2",
  pages =        "168--176",
  day =          "15",
  month =        jan,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23944",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 8 11:29:55 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "17 May 2015",
}

@Article{Li:2016:RBB,
  author =       "Guoliang Li and Hui Wang and Qian-Shu Li and Yaoming
                 Xie and Henry F. {Schaefer III}",
  title =        "The Reaction between Bromine and the Water Dimer and
                 the Highly Exothermic Reverse Reaction",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "2",
  pages =        "177--182",
  day =          "15",
  month =        jan,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23951",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 8 11:29:55 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "4 Jun 2015",
}

@Article{Chan:2016:IPM,
  author =       "Bun Chan and Lars Goerigk and Leo Radom",
  title =        "On the inclusion of post-{MP2} contributions to
                 double-Hybrid density functionals",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "2",
  pages =        "183--193",
  day =          "15",
  month =        jan,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23972",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 8 11:29:55 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Jul 2015",
}

@Article{Rehman:2016:SS,
  author =       "Habib U. Rehman and Nida A. McKee and Michael L.
                 McKee",
  title =        "{Saturn} Systems",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "2",
  pages =        "194--209",
  day =          "15",
  month =        jan,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23979",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 8 11:29:55 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 Jun 2015",
}

@Article{Shernyukov:2016:NBB,
  author =       "Andrey V. Shernyukov and Alexander M. Genaev and
                 George E. Salnikov and Henry S. Rzepa and Vyacheslav G.
                 Shubin",
  title =        "Noncatalytic bromination of benzene: a combined
                 computational and experimental study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "2",
  pages =        "210--225",
  day =          "15",
  month =        jan,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23985",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 8 11:29:55 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "14 Jul 2015",
}

@Article{Pan:2016:SSN,
  author =       "Sudip Pan and Diego Moreno and Sreyan Ghosh and Pratim
                 K. Chattaraj and Gabriel Merino",
  title =        "Structure and stability of noble gas bound {EX$_3^+$}
                 compounds {(E = C, Ge, Sn, Pb; X = H, F, Cl, Br)}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "2",
  pages =        "226--236",
  day =          "15",
  month =        jan,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23986",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 8 11:29:55 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "1 Jul 2015",
}

@Article{Landis:2016:ERH,
  author =       "C. R. Landis and F. Weinhold",
  title =        "$ 18$-electron rule and the 3c/4e hyperbonding
                 saturation limit",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "2",
  pages =        "237--241",
  day =          "15",
  month =        jan,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24001",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 8 11:29:55 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "14 Nov 2015",
}

@Article{Ehara:2016:PCS,
  author =       "Masahiro Ehara and Ryoichi Fukuda and Thomas
                 Sommerfeld",
  title =        "Projected {CAP\slash SAC-CI} method with smooth
                 {Voronoi} potential for calculating resonance states",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "2",
  pages =        "242--249",
  day =          "15",
  month =        jan,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24010",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 8 11:29:55 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "21 Jul 2015",
}

@Article{Wang:2016:BAS,
  author =       "Hongyan Wang and Hui Wang and R. Bruce King and Henry
                 F. {Schaefer III}",
  title =        "Bis(azulene) ``submarine'' metal dimer sandwich
                 compounds {(C$_{10}$H$_8$)$_2$ M$_2$ (M = Ti, V, Cr,
                 Mn, Fe, Co, Ni)}: Parallel and opposed orientations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "2",
  pages =        "250--260",
  day =          "15",
  month =        jan,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24013",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 8 11:29:55 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "27 Jul 2015",
}

@Article{Zhao:2016:LPT,
  author =       "Xue-Feng Zhao and Haixia Li and Cai-Xia Yuan and
                 Yan-Qin Li and Yan-Bo Wu and Zhi-Xiang Wang",
  title =        "Linear, planar, and tubular molecular structures
                 constructed by double planar tetracoordinate carbon
                 {D$_{2h}$ C$_2$ (BeH)$_4$} species via hydrogen-bridged
                 {BeH$_2$Be} bonds",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "2",
  pages =        "261--269",
  day =          "15",
  month =        jan,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24018",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 8 11:29:55 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "22 Jul 2015",
}

@Article{Joy:2016:CXZ,
  author =       "Jyothish Joy and Anex Jose and Eluvathingal D.
                 Jemmis",
  title =        "Continuum in the {X--Z---Y} weak bonds: {Z} = main
                 group elements",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "2",
  pages =        "270--279",
  day =          "15",
  month =        jan,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24036",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 8 11:29:55 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "17 Aug 2015",
}

@Article{Heggen:2016:CUH,
  author =       "Berit Heggen and Mahendra Patil and Walter Thiel",
  title =        "Cyclization of an $ \alpha $, $ \beta $-Unsaturated
                 hydrazone catalyzed by a {BINOL}-phosphoric acid:
                 Pericyclic or not?",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "2",
  pages =        "280--285",
  day =          "15",
  month =        jan,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24044",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 8 11:29:55 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "16 Sep 2015",
}

@Article{Sengupta:2016:BBA,
  author =       "Arkajyoti Sengupta and Raghunath O. Ramabhadran and
                 Krishnan Raghavachari",
  title =        "Breaking a bottleneck: Accurate extrapolation to
                 ``gold standard'' {CCSD(T)} energies for large open
                 shell organic radicals at reduced computational cost",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "2",
  pages =        "286--295",
  day =          "15",
  month =        jan,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24050",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 8 11:29:55 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "17 Aug 2015",
}

@Article{Zhao:2016:CDO,
  author =       "Xue-Feng Zhao and Cai-Xia Yuan and Xiang Wang and
                 Jia-Jia Li and Yan-Bo Wu and Xiaotai Wang",
  title =        "Computational design of organometallic oligomers
                 featuring 1,3-metal-carbon bonding and planar
                 tetracoordinate carbon atoms",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "2",
  pages =        "296--303",
  day =          "15",
  month =        jan,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24185",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 8 11:29:55 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 Sep 2015",
}

@Article{Mulder:2016:SEO,
  author =       "Joshua R. Mulder and C{\'e}lia Fonseca Guerra and J.
                 Chris Slootweg and Koop Lammertsma and F. Matthias
                 Bickelhaupt",
  title =        "Substituent effects on the optical properties of
                 naphthalenediimides: a frontier orbital analysis across
                 the periodic table",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "2",
  pages =        "304--313",
  day =          "15",
  month =        jan,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24197",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 8 11:29:55 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Oct 2015",
}

@Article{Anonymous:2016:CIVf,
  author =       "Anonymous",
  title =        "Cover Image, Volume 37, Issue 3",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "3",
  pages =        "i--i",
  day =          "30",
  month =        jan,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24278",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 8 11:29:55 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 Dec 2015",
}

@Article{Anonymous:2016:CIVg,
  author =       "Anonymous",
  title =        "Cover Image, Volume 37, Issue 3",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "3",
  pages =        "ii--ii",
  day =          "30",
  month =        jan,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24279",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 8 11:29:55 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 Dec 2015",
}

@Article{Anonymous:2016:IICe,
  author =       "Anonymous",
  title =        "Issue Information --- Coming Soon, Volume 37, Issue
                 3",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "3",
  pages =        "315--315",
  day =          "30",
  month =        jan,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24125",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 8 11:29:55 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 Dec 2015",
}

@Article{Anonymous:2016:IICf,
  author =       "Anonymous",
  title =        "Issue Information --- Copyright, Volume 37, Issue 3",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "3",
  pages =        "316--316",
  day =          "30",
  month =        jan,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24128",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 8 11:29:55 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 Dec 2015",
}

@Article{Anonymous:2016:IIEc,
  author =       "Anonymous",
  title =        "Issue Information --- {Editorial Board}, Volume 37,
                 Issue 3",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "3",
  pages =        "317--317",
  day =          "30",
  month =        jan,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24127",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 8 11:29:55 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 Dec 2015",
}

@Article{Anonymous:2016:IITc,
  author =       "Anonymous",
  title =        "Issue Information --- Table of Contents, Volume 37,
                 Issue 3",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "3",
  pages =        "318--319",
  day =          "30",
  month =        jan,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24126",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 8 11:29:55 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 Dec 2015",
}

@Article{Jin:2016:SCF,
  author =       "Yingdi Jin and Neil Qiang Su and Xin Xu and Hao Hu",
  title =        "Self-consistent field for fragmented quantum
                 mechanical model of large molecular systems",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "3",
  pages =        "321--326",
  day =          "30",
  month =        jan,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24252",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 8 11:29:55 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "17 Nov 2015",
}

@Article{Arifin:2016:GTH,
  author =       "Arifin and Maneeporn Puripat and Daisuke Yokogawa and
                 Vudhichai Parasuk and Stephan Irle",
  title =        "Glucose transformation to $5$-hydroxymethylfurfural in
                 acidic ionic liquid: a quantum mechanical study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "3",
  pages =        "327--335",
  day =          "30",
  month =        jan,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24214",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 8 11:29:55 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "10 Oct 2015",
}

@Article{Rao:2016:DNC,
  author =       "Li Rao and Bo Chi and Yanliang Ren and Yongjian Li and
                 Xin Xu and Jian Wan",
  title =        "{DOX}: a new computational protocol for accurate
                 prediction of the protein--ligand binding structures",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "3",
  pages =        "336--344",
  day =          "30",
  month =        jan,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24217",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 8 11:29:55 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "13 Oct 2015",
}

@Article{Yildiz:2016:AEK,
  author =       "Dilan Yildiz and U{\u{g}}ur Bozkaya",
  title =        "Assessment of the extended {Koopmans}' theorem for the
                 chemical reactivity: Accurate computations of chemical
                 potentials, chemical hardnesses, and electrophilicity
                 indices",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "3",
  pages =        "345--353",
  day =          "30",
  month =        jan,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24225",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 8 11:29:55 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "13 Oct 2015",
}

@Article{Plazinski:2016:RGF,
  author =       "Wojciech Plazinski and Alice Lonardi and Philippe H.
                 H{\"u}nenberger",
  title =        "Revision of the {GROMOS 56A6$_{CARBO}$} force field:
                 Improving the description of ring-conformational
                 equilibria in hexopyranose-based carbohydrates chains",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "3",
  pages =        "354--365",
  day =          "30",
  month =        jan,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24229",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 8 11:29:55 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "3 Nov 2015",
}

@Article{Hussain:2016:BAC,
  author =       "M. Althaf Hussain and Dolly Vijay and G. Narahari
                 Sastry",
  title =        "Buckybowls as adsorbents for {CO$_2$}, {CH$_4$}, and
                 {C$_2$H$_2$}: Binding and structural insights from
                 computational study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "3",
  pages =        "366--377",
  day =          "30",
  month =        jan,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24242",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 8 11:29:55 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "31 Oct 2015",
}

@Article{Yang:2016:SNUa,
  author =       "Sheng-Chun Yang and Yong-Lei Wang and Gui-Sheng Jiao
                 and Hu-Jun Qian and Zhong-Yuan Lu",
  title =        "Software News and Updates: Accelerating electrostatic
                 interaction calculations with graphical processing
                 units based on new developments of {Ewald} method using
                 non-uniform {Fast Fourier Transform}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "3",
  pages =        "378--387",
  day =          "30",
  month =        jan,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24250",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 8 11:29:55 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 Nov 2015",
}

@Article{Anonymous:2016:CIVh,
  author =       "Anonymous",
  title =        "Cover Image, Volume 37, Issue 4",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "4",
  pages =        "i--i",
  day =          "5",
  month =        feb,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24291",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 8 11:29:56 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Jan 2016",
}

@Article{Anonymous:2016:CIVi,
  author =       "Anonymous",
  title =        "Cover Image, Volume 37, Issue 4",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "4",
  pages =        "ii--ii",
  day =          "5",
  month =        feb,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24292",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 8 11:29:56 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Jan 2016",
}

@Article{Anonymous:2016:IICg,
  author =       "Anonymous",
  title =        "Issue Information --- Coming Soon, Volume 37, Issue
                 4",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "4",
  pages =        "389--389",
  day =          "5",
  month =        feb,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24061",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 8 11:29:56 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Jan 2016",
}

@Article{Anonymous:2016:IICh,
  author =       "Anonymous",
  title =        "Issue Information --- Copyright, Volume 37, Issue 4",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "4",
  pages =        "390--390",
  day =          "5",
  month =        feb,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24064",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 8 11:29:56 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Jan 2016",
}

@Article{Anonymous:2016:IIEd,
  author =       "Anonymous",
  title =        "Issue Information --- {Editorial Board}, Volume 37,
                 Issue 4",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "4",
  pages =        "391--391",
  day =          "5",
  month =        feb,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24063",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 8 11:29:56 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Jan 2016",
}

@Article{Anonymous:2016:IITd,
  author =       "Anonymous",
  title =        "Issue Information --- Table of Contents, Volume 37,
                 Issue 4",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "4",
  pages =        "392--393",
  day =          "5",
  month =        feb,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24062",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 8 11:29:56 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Jan 2016",
}

@Article{Jankowska:2016:SOZ,
  author =       "Marzena Jankowska and Teobald Kupka and Leszek
                 Stobi{\'n}ski and Rasmus Faber and Evanildo G. {Lacerda
                 Jr.} and Stephan P. A. Sauer",
  title =        "Spin-orbit {ZORA} and four-component {Dirac--Coulomb}
                 estimation of relativistic corrections to isotropic
                 nuclear shieldings and chemical shifts of noble gas
                 dimers",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "4",
  pages =        "395--403",
  day =          "5",
  month =        feb,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24228",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 8 11:29:56 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "27 Oct 2015",
}

@Article{Druart:2016:PLB,
  author =       "Karen Druart and Zoltan Palmai and Eyaz Omarjee and
                 Thomas Simonson",
  title =        "Protein:Ligand binding free energies: a stringent test
                 for computational protein design",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "4",
  pages =        "404--415",
  day =          "5",
  month =        feb,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24230",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 8 11:29:56 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "27 Oct 2015",
}

@Article{Lakkaraju:2016:DIA,
  author =       "Sirish Kaushik Lakkaraju and Justin A. Lemkul and Jing
                 Huang and Alexander D. {MacKerell Jr.}",
  title =        "{DIRECT--ID}: an automated method to identify and
                 quantify conformational variations --- application to $
                 \beta_2$-adrenergic {GPCR}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "4",
  pages =        "416--425",
  day =          "5",
  month =        feb,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24231",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 8 11:29:56 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "12 Nov 2015",
}

@Article{Cheung:2016:PFR,
  author =       "Ngaam J. Cheung and Xue-Ming Ding and Hong-Bin Shen",
  title =        "Protein folds recognized by an intelligent predictor
                 based-on evolutionary and structural information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "4",
  pages =        "426--436",
  day =          "5",
  month =        feb,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24232",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 8 11:29:56 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "27 Oct 2015",
}

@Article{Zoete:2016:ACD,
  author =       "Vincent Zoete and Thierry Schuepbach and Christophe
                 Bovigny and Prasad Chaskar and Antoine Daina and Ute F.
                 R{\"o}hrig and Olivier Michielin",
  title =        "Attracting cavities for docking. {Replacing} the rough
                 energy landscape of the protein by a smooth attracting
                 landscape",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "4",
  pages =        "437--447",
  day =          "5",
  month =        feb,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24249",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 8 11:29:56 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "12 Nov 2015",
}

@Article{Keceli:2016:SIP,
  author =       "Murat Ke{\c{c}}eli and Hong Zhang and Peter Zapol and
                 David A. Dixon and Albert F. Wagner",
  title =        "Shift-and-invert parallel spectral transformation
                 eigensolver: Massively parallel performance for
                 density-functional based tight-binding",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "4",
  pages =        "448--459",
  day =          "5",
  month =        feb,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24254",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 8 11:29:56 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "17 Nov 2015",
}

@Article{Anonymous:2016:CIVj,
  author =       "Anonymous",
  title =        "Cover Image, Volume 37, Issue 5",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "5",
  pages =        "i--i",
  day =          "15",
  month =        feb,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24321",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 8 11:29:56 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "27 Jan 2016",
}

@Article{Anonymous:2016:CIVk,
  author =       "Anonymous",
  title =        "Cover Image, Volume 37, Issue 5",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "5",
  pages =        "ii--ii",
  day =          "15",
  month =        feb,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24322",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 8 11:29:56 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "27 Jan 2016",
}

@Article{Anonymous:2016:IICi,
  author =       "Anonymous",
  title =        "Issue Information --- Coming Soon, Volume 37, Issue
                 5",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "5",
  pages =        "461--461",
  day =          "15",
  month =        feb,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24129",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 8 11:29:56 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "27 Jan 2016",
}

@Article{Anonymous:2016:IICj,
  author =       "Anonymous",
  title =        "Issue Information --- Copyright, Volume 37, Issue 5",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "5",
  pages =        "462--462",
  day =          "15",
  month =        feb,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24132",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 8 11:29:56 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "27 Jan 2016",
}

@Article{Anonymous:2016:IIEe,
  author =       "Anonymous",
  title =        "Issue Information -- {Editorial Board}, Volume 37,
                 Issue 5",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "5",
  pages =        "463--463",
  day =          "15",
  month =        feb,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24131",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 8 11:29:56 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "27 Jan 2016",
}

@Article{Anonymous:2016:IITe,
  author =       "Anonymous",
  title =        "Issue Information --- Table of Contents, Volume 37,
                 Issue 5",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "5",
  pages =        "464--465",
  day =          "15",
  month =        feb,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24130",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 8 11:29:56 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "27 Jan 2016",
}

@Article{Stachiewicz:2016:DDD,
  author =       "Anna Stachiewicz and Andrzej Molski",
  title =        "Diffusive dynamics of {DNA} unzipping in a nanopore",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "5",
  pages =        "467--476",
  day =          "15",
  month =        feb,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24236",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 8 11:29:56 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "31 Oct 2015",
}

@Article{Pinjari:2016:CSR,
  author =       "Rahul V. Pinjari and Micka{\"e}l G. Delcey and Meiyuan
                 Guo and Michael Odelius and Marcus Lundberg",
  title =        "Cost and sensitivity of restricted active-space
                 calculations of metal {L}-edge {X}-ray absorption
                 spectra",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "5",
  pages =        "477--486",
  day =          "15",
  month =        feb,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24237",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 8 11:29:56 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "27 Oct 2015",
}

@Article{Harabuchi:2016:NST,
  author =       "Yu Harabuchi and Yuriko Ono and Satoshi Maeda and
                 Tetsuya Taketsugu and Kristopher Keipert and Mark S.
                 Gordon",
  title =        "Nontotally symmetric trifurcation of an {S$_N$2}
                 reaction pathway",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "5",
  pages =        "487--493",
  day =          "15",
  month =        feb,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24241",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 8 11:29:56 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "29 Oct 2015",
}

@Article{Narth:2016:SIS,
  author =       "Christophe Narth and Louis Lagard{\`e}re and
                 {\'E}tienne Polack and Nohad Gresh and Qiantao Wang and
                 David R. Bell and Joshua A. Rackers and Jay W. Ponder
                 and Pengyu Y. Ren and Jean-Philip Piquemal",
  title =        "Scalable improvement of {SPME} multipolar
                 electrostatics in anisotropic polarizable molecular
                 mechanics using a general short-range penetration
                 correction up to quadrupoles",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "5",
  pages =        "494--506",
  day =          "15",
  month =        feb,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24257",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 8 11:29:56 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "27 Jan 2016",
}

@Article{Aquilante:2016:SNU,
  author =       "Francesco Aquilante and Jochen Autschbach and Rebecca
                 K. Carlson and Liviu F. Chibotaru and Micka{\"e}l G.
                 Delcey and Luca {De Vico} and Ignacio Fdez. Galv{\'a}n
                 and Nicolas Ferr{\'e} and Luis Manuel Frutos and Laura
                 Gagliardi and Marco Garavelli and Angelo Giussani and
                 Chad E. Hoyer and Giovanni Li Manni and Hans Lischka
                 and Dongxia Ma and Per {\AA}ke Malmqvist and Thomas
                 M{\"u}ller and Artur Nenov and Massimo Olivucci and
                 Thomas Bondo Pedersen and Daoling Peng and Felix
                 Plasser and Ben Pritchard and Markus Reiher and Ivan
                 Rivalta and Igor Schapiro and Javier Segarra-Mart{\'\i}
                 and Michael Stenrup and Donald G. Truhlar and Liviu
                 Ungur and Alessio Valentini and Steven Vancoillie and
                 Valera Veryazov and Victor P. Vysotskiy and Oliver
                 Weingart and Felipe Zapata and Roland Lindh",
  title =        "Software News and Updates: {Molcas 8}: New
                 capabilities for multiconfigurational quantum chemical
                 calculations across the periodic table",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "5",
  pages =        "506--541",
  day =          "15",
  month =        feb,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24221",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 8 11:29:56 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "12 Nov 2015",
}

@Article{Anonymous:2016:CIVl,
  author =       "Anonymous",
  title =        "Cover Image, Volume 37, Issue 6",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "6",
  pages =        "i--i",
  day =          "5",
  month =        mar,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24329",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Mar 8 07:35:42 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "9 Feb 2016",
}

@Article{Anonymous:2016:IICk,
  author =       "Anonymous",
  title =        "Issue Information --- Coming Soon: Volume 37, Issue
                 6",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "6",
  pages =        "543--543",
  day =          "5",
  month =        mar,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24065",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Mar 8 07:35:42 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "9 Feb 2016",
}

@Article{Anonymous:2016:IICl,
  author =       "Anonymous",
  title =        "Issue Information --- Copyright: Volume 37, Issue 6",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "6",
  pages =        "544--544",
  day =          "5",
  month =        mar,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24068",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Mar 8 07:35:42 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "9 Feb 2016",
}

@Article{Anonymous:2016:IIEf,
  author =       "Anonymous",
  title =        "Issue Information --- {Editorial Board}: Volume 37,
                 Issue 6",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "6",
  pages =        "545--545",
  day =          "5",
  month =        mar,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24067",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Mar 8 07:35:42 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "9 Feb 2016",
}

@Article{Anonymous:2016:IITf,
  author =       "Anonymous",
  title =        "Issue Information --- Table of Contents: Volume 37,
                 Issue 6",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "6",
  pages =        "546--548",
  day =          "5",
  month =        mar,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24066",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Mar 8 07:35:42 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "9 Feb 2016",
}

@Article{Yang:2016:EAS,
  author =       "Wei Yang",
  title =        "Editorial: Advanced Sampling for Molecular Simulation
                 is Coming of Age",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "6",
  pages =        "549--549",
  day =          "5",
  month =        mar,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24299",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Mar 8 07:35:42 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "9 Feb 2016",
}

@Article{Lee:2016:MES,
  author =       "Kuo Hao Lee and Jianhan Chen",
  title =        "Multiscale enhanced sampling of intrinsically
                 disordered protein conformations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "6",
  pages =        "550--557",
  day =          "5",
  month =        mar,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23957",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Mar 8 07:35:42 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "6 Jun 2015",
}

@Article{Bowman:2016:AMN,
  author =       "Gregory R. Bowman",
  title =        "Accurately modeling nanosecond protein dynamics
                 requires at least microseconds of simulation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "6",
  pages =        "558--566",
  day =          "5",
  month =        mar,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23973",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Mar 8 07:35:42 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "16 Jun 2015",
}

@Article{Lv:2016:CEH,
  author =       "Chao Lv and Erick W. Aitchison and Dongsheng Wu and
                 Lianqing Zheng and Xiaolin Cheng and Wei Yang",
  title =        "Comparative exploration of hydrogen sulfide and water
                 transmembrane free energy surfaces via orthogonal space
                 tempering free energy sampling",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "6",
  pages =        "567--574",
  day =          "5",
  month =        mar,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23982",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Mar 8 07:35:42 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "29 Jun 2015",
}

@Article{Branduardi:2016:ARD,
  author =       "Davide Branduardi and Fabrizio Marinelli and Jos{\'e}
                 D. Faraldo-G{\'o}mez",
  title =        "Atomic-resolution dissection of the energetics and
                 mechanism of isomerization of hydrated {ATP-Mg$^{2+}$}
                 through the {SOMA} string method",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "6",
  pages =        "575--586",
  day =          "5",
  month =        mar,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.23991",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Mar 8 07:35:42 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "7 Jul 2015",
}

@Article{Dickson:2016:CFB,
  author =       "Alex Dickson and Logan S. Ahlstrom and Charles L.
                 {Brooks III}",
  title =        "Coupled folding and binding with {2D Window-Exchange
                 Umbrella Sampling}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "6",
  pages =        "587--594",
  day =          "5",
  month =        mar,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24004",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Mar 8 07:35:42 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "6 Aug 2015",
}

@Article{Wu:2016:SGL,
  author =       "Xiongwu Wu and Bernard R. Brooks and Eric
                 Vanden-Eijnden",
  title =        "Self-guided {Langevin} dynamics via generalized
                 {Langevin} equation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "6",
  pages =        "595--601",
  day =          "5",
  month =        mar,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24015",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Mar 8 07:35:42 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "16 Jul 2015",
}

@Article{Bello-Rivas:2016:STK,
  author =       "Juan M. Bello-Rivas and Ron Elber",
  title =        "Simulations of thermodynamics and kinetics on rough
                 energy landscapes with milestoning",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "6",
  pages =        "602--613",
  day =          "5",
  month =        mar,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24039",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Mar 8 07:35:42 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "12 Aug 2015",
}

@Article{Peng:2016:FES,
  author =       "Xiangda Peng and Yuebin Zhang and Huiying Chu and
                 Guohui Li",
  title =        "Free energy simulations with the {AMOEBA} polarizable
                 force field and metadynamics on {GPU} platform",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "6",
  pages =        "614--622",
  day =          "5",
  month =        mar,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24227",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Mar 8 07:35:42 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 Oct 2015",
}

@Article{Galvelis:2016:FAW,
  author =       "Raimondas Galvelis and Yuji Sugita",
  title =        "The Following Articles were Published in Past Issues
                 of the {{\booktitle{Journal of Computational
                 Chemistry}}}: Replica State Exchange Metadynamics for
                 Improving the Convergence of Free Energy Estimates",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "6",
  pages =        "",
  day =          "5",
  month =        mar,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24338",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Mar 8 07:35:42 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "9 Feb 2016",
}

@Article{Miao:2016:FAW,
  author =       "Yinglong Miao and Ferran Feixas and Changsun Eun and
                 J. Andrew McCammon",
  title =        "The Following Articles were Published in Past Issues
                 of the {{\booktitle{Journal of Computational
                 Chemistry}}}: Accelerated Molecular Dynamics
                 Simulations of Protein Folding",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "6",
  pages =        "",
  day =          "5",
  month =        mar,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24337",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Mar 8 07:35:42 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "9 Feb 2016",
}

@Article{Xia:2016:FAW,
  author =       "Junchao Xia and William F. Flynn and Emilio Gallicchio
                 and Bin W. Zhang and Peng He and Zhiqiang Tan and
                 Ronald M. Levy",
  title =        "The Following Articles were Published in Past Issues
                 of the {{\booktitle{Journal of Computational
                 Chemistry}}}: Large-Scale Asynchronous and Distributed
                 Multidimensional Replica Exchange Molecular Simulations
                 and Efficiency Analysis",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "6",
  pages =        "",
  day =          "5",
  month =        mar,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24336",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Mar 8 07:35:42 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "9 Feb 2016",
}

@Article{Anonymous:2016:CIVm,
  author =       "Anonymous",
  title =        "Cover Image, Volume 37, Issue 7",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "7",
  pages =        "i--i",
  day =          "15",
  month =        mar,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24330",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Mar 8 07:35:42 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "12 Feb 2016",
}

@Article{Anonymous:2016:CIVn,
  author =       "Anonymous",
  title =        "Cover Image, Volume 37, Issue 7",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "7",
  pages =        "ii--ii",
  day =          "15",
  month =        mar,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24331",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Mar 8 07:35:42 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "12 Feb 2016",
}

@Article{Anonymous:2016:CIVo,
  author =       "Anonymous",
  title =        "Cover Image, Volume 37, Issue 7",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "7",
  pages =        "iii--iii",
  day =          "15",
  month =        mar,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24332",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Mar 8 07:35:42 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "12 Feb 2016",
}

@Article{Anonymous:2016:IICm,
  author =       "Anonymous",
  title =        "Issue Information --- Coming Soon: Volume 37, Issue
                 7",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "7",
  pages =        "623--623",
  day =          "15",
  month =        mar,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24133",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Mar 8 07:35:42 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "12 Feb 2016",
}

@Article{Anonymous:2016:IICn,
  author =       "Anonymous",
  title =        "Issue Information --- Copyright: Volume 37, Issue 7",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "7",
  pages =        "624--624",
  day =          "15",
  month =        mar,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24136",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Mar 8 07:35:42 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "12 Feb 2016",
}

@Article{Anonymous:2016:IIEg,
  author =       "Anonymous",
  title =        "Issue Information --- {Editorial Board}: Volume 37,
                 Issue 7",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "7",
  pages =        "625--625",
  day =          "15",
  month =        mar,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24135",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Mar 8 07:35:42 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "12 Feb 2016",
}

@Article{Anonymous:2016:IITg,
  author =       "Anonymous",
  title =        "Issue Information --- Table of Contents: Volume 37,
                 Issue 7",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "7",
  pages =        "626--627",
  day =          "15",
  month =        mar,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24134",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Mar 8 07:35:42 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "12 Feb 2016",
}

@Article{Cumberworth:2016:FES,
  author =       "Alexander Cumberworth and Jennifer M. Bui and J{\"o}rg
                 Gsponer",
  title =        "Free energies of solvation in the context of protein
                 folding: {Implications} for implicit and explicit
                 solvent models",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "7",
  pages =        "629--640",
  day =          "15",
  month =        mar,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24235",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Mar 8 07:35:42 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "12 Nov 2015",
}

@Article{Bandura:2016:AZF,
  author =       "Andrei V. Bandura and Vitaly V. Porsev and Robert A.
                 Evarestov",
  title =        "Application of zone-folding approach to the
                 first-principles estimation of thermodynamic properties
                 of carbon and {ZrS$_2$}-based nanotubes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "7",
  pages =        "641--652",
  day =          "15",
  month =        mar,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24243",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Mar 8 07:35:42 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "31 Oct 2015",
}

@Article{Jin:2016:HAT,
  author =       "Zhao Jin and Chunwei Yang and Fenglei Cao and Feng Li
                 and Zhifeng Jing and Long Chen and Zhe Shen and Liang
                 Xin and Sijia Tong and Huai Sun",
  title =        "Hierarchical atom type definitions and extensible
                 all-atom force fields",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "7",
  pages =        "653--664",
  day =          "15",
  month =        mar,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24244",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Mar 8 07:35:42 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "5 Nov 2015",
}

@Article{Scherrer:2016:MEL,
  author =       "Arne Scherrer and Daniel Sebastiani",
  title =        "Moment expansion of the linear density-density
                 response function",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "7",
  pages =        "665--674",
  day =          "15",
  month =        mar,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24248",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Mar 8 07:35:42 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "12 Nov 2015",
}

@Article{Rodrigues:2016:UPU,
  author =       "Gessenildo Pereira Rodrigues and Elizete Ventura and
                 Silmar Andrade do Monte and Mario Barbatti",
  title =        "{UV}-photoexcitation and ultrafast dynamics of
                 {HCFC-132b (CF$_2$ ClCH$_2$ Cl)}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "7",
  pages =        "675--683",
  day =          "15",
  month =        mar,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24260",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Mar 8 07:35:42 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "26 Nov 2015",
}

@Article{Sun:2016:TSE,
  author =       "Haitao Sun and Shian Zhang and Cheng Zhong and
                 Zhenrong Sun",
  title =        "Theoretical study of excited states of {DNA} base
                 dimers and tetramers using optimally tuned
                 range-separated density functional theory",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "7",
  pages =        "684--693",
  day =          "15",
  month =        mar,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24266",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Mar 8 07:35:42 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "15 Dec 2015",
}

@Article{Anonymous:2016:CIVp,
  author =       "Anonymous",
  title =        "Cover Image, Volume 37, Issue 8",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "8",
  pages =        "i--i",
  day =          "30",
  month =        mar,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24333",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Mar 8 07:35:42 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 Feb 2016",
}

@Article{Anonymous:2016:CIVq,
  author =       "Anonymous",
  title =        "Cover Image, Volume 37, Issue 8",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "8",
  pages =        "ii--ii",
  day =          "30",
  month =        mar,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24334",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Mar 8 07:35:42 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 Feb 2016",
}

@Article{Anonymous:2016:CIVr,
  author =       "Anonymous",
  title =        "Cover Image, Volume 37, Issue 8",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "8",
  pages =        "iii--iii",
  day =          "30",
  month =        mar,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24335",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Mar 8 07:35:42 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 Feb 2016",
}

@Article{Anonymous:2016:IICo,
  author =       "Anonymous",
  title =        "Issue Information --- Coming Soon: Volume 37, Issue
                 8",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "8",
  pages =        "695--695",
  day =          "30",
  month =        mar,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24069",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Mar 8 07:35:42 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 Feb 2016",
}

@Article{Anonymous:2016:IICp,
  author =       "Anonymous",
  title =        "Issue Information --- Copyright: Volume 37, Issue 8",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "8",
  pages =        "696--696",
  day =          "30",
  month =        mar,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24072",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Mar 8 07:35:42 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 Feb 2016",
}

@Article{Anonymous:2016:IIEh,
  author =       "Anonymous",
  title =        "Issue Information --- {Editorial Board}: Volume 37,
                 Issue 8",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "8",
  pages =        "697--697",
  day =          "30",
  month =        mar,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24071",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Mar 8 07:35:42 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 Feb 2016",
}

@Article{Anonymous:2016:IITh,
  author =       "Anonymous",
  title =        "Issue Information --- Table of Contents: Volume 37,
                 Issue 8",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "8",
  pages =        "698--699",
  day =          "30",
  month =        mar,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24070",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Mar 8 07:35:42 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 Feb 2016",
}

@Article{deSouza:2016:RCS,
  author =       "Miguel A. F. de Souza and Elizete Ventura and Silmar
                 A. do Monte and Jos{\'e} M. Riveros and Ricardo L.
                 Longo",
  title =        "Revisiting the concept of the (a)synchronicity of
                 {Diels--Alder} reactions based on the dynamics of
                 quasiclassical trajectories",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "8",
  pages =        "701--711",
  day =          "30",
  month =        mar,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24245",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Mar 8 07:35:42 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "17 Nov 2015",
}

@Article{Oshima:2016:HEH,
  author =       "Hiraku Oshima and Masahiro Kinoshita",
  title =        "A highly efficient hybrid method for calculating the
                 hydration free energy of a protein",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "8",
  pages =        "712--723",
  day =          "30",
  month =        mar,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24253",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Mar 8 07:35:42 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "17 Nov 2015",
}

@Article{Harada:2016:SWO,
  author =       "Ryuhei Harada and Tomotake Nakamura and Yasuteru
                 Shigeta",
  title =        "Sparsity-weighted outlier {FLOODing (OFLOOD)} method:
                 Efficient rare event sampling method using sparsity of
                 distribution",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "8",
  pages =        "724--738",
  day =          "30",
  month =        mar,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24255",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Mar 8 07:35:42 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "27 Nov 2015",
}

@Article{Roth:2016:HRE,
  author =       "Christine-Andrea Roth and Tom Dreyfus and Charles H.
                 Robert and Fr{\'e}d{\'e}ric Cazals",
  title =        "Hybridizing rapidly exploring random trees and basin
                 hopping yields an improved exploration of energy
                 landscapes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "8",
  pages =        "739--752",
  day =          "30",
  month =        mar,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24256",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Mar 8 07:35:42 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "29 Dec 2015",
}

@Article{Gagnon:2016:FCD,
  author =       "Jessica K. Gagnon and Sean M. Law and Charles L.
                 {Brooks III}",
  title =        "Flexible {CDOCKER}: Development and application of a
                 pseudo-explicit structure-based docking method within
                 {CHARMM}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "8",
  pages =        "753--762",
  day =          "30",
  month =        mar,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24259",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Mar 8 07:35:42 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "21 Dec 2015",
}

@Article{Hogan:2016:CBH,
  author =       "Simon W. L. Hogan and Tanja van Mourik",
  title =        "Competition between hydrogen and halogen bonding in
                 halogenated 1-methyluracil:water systems",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "8",
  pages =        "763--770",
  day =          "30",
  month =        mar,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24264",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Mar 8 07:35:42 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  note =         "See corrigendum \cite{Hogan:2017:ECC}.",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "15 Jan 2016",
}

@Article{Racine:2016:RWF,
  author =       "Julien Racine and Denis Hagebaum-Reignier and Yannick
                 Carissan and St{\'e}phane Humbel",
  title =        "Recasting wave functions into valence bond structures:
                 a simple projection method to describe excited states",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "8",
  pages =        "771--779",
  day =          "30",
  month =        mar,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24267",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Mar 8 07:35:42 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "20 Jan 2016",
}

@Article{Anonymous:2016:CIVs,
  author =       "Anonymous",
  title =        "Cover Image, Volume 37, Issue 9",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "9",
  pages =        "i--i",
  day =          "5",
  month =        apr,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24339",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Mar 8 07:35:43 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "25 Feb 2016",
}

@Article{Anonymous:2016:CIVt,
  author =       "Anonymous",
  title =        "Cover Image, Volume 37, Issue 9",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "9",
  pages =        "ii--ii",
  day =          "5",
  month =        apr,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24340",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Mar 8 07:35:43 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "25 Feb 2016",
}

@Article{Anonymous:2016:CIVu,
  author =       "Anonymous",
  title =        "Cover Image, Volume 37, Issue 9",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "9",
  pages =        "iii--iii",
  day =          "5",
  month =        apr,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24341",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Mar 8 07:35:43 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "25 Feb 2016",
}

@Article{Anonymous:2016:IICq,
  author =       "Anonymous",
  title =        "Issue Information --- Coming Soon: Volume 37, Issue
                 9",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "9",
  pages =        "781--781",
  day =          "5",
  month =        apr,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24137",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Mar 8 07:35:43 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "25 Feb 2016",
}

@Article{Anonymous:2016:IICr,
  author =       "Anonymous",
  title =        "Issue Information --- Copyright: Volume 37, Issue 9",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "9",
  pages =        "782--782",
  day =          "5",
  month =        apr,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24140",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Mar 8 07:35:43 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "25 Feb 2016",
}

@Article{Anonymous:2016:IIEi,
  author =       "Anonymous",
  title =        "Issue Information --- {Editorial Board}: Volume 37,
                 Issue 9",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "9",
  pages =        "783--783",
  day =          "5",
  month =        apr,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24139",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Mar 8 07:35:43 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "25 Feb 2016",
}

@Article{Anonymous:2016:IITi,
  author =       "Anonymous",
  title =        "Issue Information --- Table of Contents: Volume 37,
                 Issue 9",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "9",
  pages =        "784--785",
  day =          "5",
  month =        apr,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24138",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Mar 8 07:35:43 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "25 Feb 2016",
}

@Article{Lousada:2016:SCO,
  author =       "Cl{\'a}udio M. Lousada and Pavel A. Korzhavyi",
  title =        "Surface chemistry of oxygen on aluminum ---
                 Performance of the density functionals: {PBE}, {PBE0},
                 {M06}, and {M06-L}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "9",
  pages =        "787--794",
  day =          "5",
  month =        apr,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24233",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Mar 8 07:35:43 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "29 Oct 2015",
}

@Article{Li:2016:NAC,
  author =       "Min Li and John Z. H. Zhang and Fei Xia",
  title =        "A new algorithm for construction of coarse-grained
                 sites of large biomolecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "9",
  pages =        "795--804",
  day =          "5",
  month =        apr,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24265",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Mar 8 07:35:43 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "15 Dec 2015",
}

@Article{Vaucher:2016:RTF,
  author =       "Alain C. Vaucher and Moritz P. Haag and Markus
                 Reiher",
  title =        "Real-time feedback from iterative electronic structure
                 calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "9",
  pages =        "805--812",
  day =          "5",
  month =        apr,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24268",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Mar 8 07:35:43 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "17 Dec 2015",
}

@Article{Chen:2016:HSC,
  author =       "Xi Chen and Fu-Quan Bai and Yongan Tang and Hong-Xing
                 Zhang",
  title =        "How the substituents in corannulene and sumanene
                 derivatives alter their molecular assemblings and
                 charge transport properties? --- {A} theoretical study
                 with a dimer model",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "9",
  pages =        "813--824",
  day =          "5",
  month =        apr,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24271",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Mar 8 07:35:43 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "15 Dec 2015",
}

@Article{Huang:2016:FSL,
  author =       "Bolong Huang",
  title =        "$ 4 f $ fine-structure levels as the dominant error in
                 the electronic structures of binary lanthanide oxides",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "9",
  pages =        "825--835",
  day =          "5",
  month =        apr,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24272",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Mar 8 07:35:43 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "15 Dec 2015",
}

@Article{Su:2016:ETI,
  author =       "Pin-Chih Su and Michael E. Johnson",
  title =        "Evaluating thermodynamic integration performance of
                 the new {Amber} molecular dynamics package and assess
                 potential halogen bonds of enoyl-{ACP} reductase
                 {(FabI)} benzimidazole inhibitors",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "9",
  pages =        "836--847",
  day =          "5",
  month =        apr,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24274",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Mar 8 07:35:43 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "15 Dec 2015",
}

@Article{Dziubinski:2016:TIM,
  author =       "Maciej Dziubi{\'n}ski and Bogdan Lesyng",
  title =        "Toward the identification of molecular cogs",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "9",
  pages =        "848--860",
  day =          "5",
  month =        apr,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24275",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Mar 8 07:35:43 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 Dec 2015",
}

@Article{Presti:2016:MEF,
  author =       "Davide Presti and Fr{\'e}d{\'e}ric Labat and Alfonso
                 Pedone and Michael J. Frisch and Hrant P. Hratchian and
                 Ilaria Ciofini and Maria Cristina Menziani and Carlo
                 Adamo",
  title =        "Modeling emission features of salicylidene aniline
                 molecular crystals: a {QM\slash QM'} approach",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "9",
  pages =        "861--870",
  day =          "5",
  month =        apr,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24282",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Mar 8 07:35:43 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "5 Jan 2016",
}

@Article{Anonymous:2016:CIVv,
  author =       "Anonymous",
  title =        "Cover Image, Volume 37, Issue 10",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "10",
  pages =        "i--i",
  day =          "15",
  month =        apr,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24351",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Jun 3 07:11:05 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2016:CIVw,
  author =       "Anonymous",
  title =        "Cover Image, Volume 37, Issue 10",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "10",
  pages =        "ii--ii",
  day =          "15",
  month =        apr,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24352",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Jun 3 07:11:05 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2016:IICs,
  author =       "Anonymous",
  title =        "Issue Information --- Coming Soon: Volume 37, Issue
                 10",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "10",
  pages =        "871--871",
  day =          "15",
  month =        apr,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24073",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Jun 3 07:11:05 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2016:IICt,
  author =       "Anonymous",
  title =        "Issue Information --- Copyright: Volume 37, Issue 10",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "10",
  pages =        "872--872",
  day =          "15",
  month =        apr,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24076",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Jun 3 07:11:05 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2016:IIEj,
  author =       "Anonymous",
  title =        "Issue Information --- Editorial Board: Volume 37,
                 Issue 10",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "10",
  pages =        "873--873",
  day =          "15",
  month =        apr,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24075",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Jun 3 07:11:05 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2016:IITj,
  author =       "Anonymous",
  title =        "Issue Information --- Table of Contents: Volume 37,
                 Issue 10",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "10",
  pages =        "874--875",
  day =          "15",
  month =        apr,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24074",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Jun 3 07:11:05 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Du:2016:HPC,
  author =       "Hongbo Du and Xianghong Qian",
  title =        "The hydration properties of carboxybetaine zwitterion
                 brushes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "10",
  pages =        "877--885",
  day =          "15",
  month =        apr,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24234",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Jun 3 07:11:05 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Ohta:2016:PMB,
  author =       "Y. Ohta",
  title =        "Possible mechanism of {BN} fullerene formation from a
                 boron cluster: Density-functional tight-binding
                 molecular dynamics simulations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "10",
  pages =        "886--895",
  day =          "15",
  month =        apr,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24287",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Jun 3 07:11:05 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Xu:2016:ACF,
  author =       "You Xu and Kenno Vanommeslaeghe and Alexey Aleksandrov
                 and Alexander D. {MacKerell Jr.} and Lennart Nilsson",
  title =        "Additive {CHARMM} force field for naturally occurring
                 modified ribonucleotides",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "10",
  pages =        "896--912",
  day =          "15",
  month =        apr,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24307",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Jun 3 07:11:05 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Osman:2016:RPS,
  author =       "Roman Osman and Mihaly Mezei and Stanislav Engel",
  title =        "The role of protein ``Stability patches'' in molecular
                 recognition: a case study of the human growth
                 hormone-receptor complex",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "10",
  pages =        "913--919",
  day =          "15",
  month =        apr,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24276",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Jun 3 07:11:05 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Chong:2016:ISC,
  author =       "Leebyn Chong and Fikret Aydin and Meenakshi Dutt",
  title =        "Implicit solvent coarse-grained model of
                 polyamidoamine dendrimers: Role of generation and
                 {pH}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "10",
  pages =        "920--926",
  day =          "15",
  month =        apr,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24277",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Jun 3 07:11:05 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Arthur:2016:PIG,
  author =       "Evan J. Arthur and Charles L. {Brooks III}",
  title =        "Parallelization and improvements of the generalized
                 born model with a simple switching function for modern
                 graphics processors",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "10",
  pages =        "927--939",
  day =          "15",
  month =        apr,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24280",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Jun 3 07:11:05 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Galindo-Murillo:2016:MDM,
  author =       "Rodrigo Galindo-Murillo and Luis Enrique
                 Aguilar-Su{\'a}rez and Joaqu{\'\i}n Barroso-Flores",
  title =        "A mixed {DFT-MD} methodology for the {\em in silico\/}
                 development of drug releasing macrocycles. {Calix} and
                 thia-calix[{N}]arenes as carriers for {Bosutinib} and
                 {Sorafenib}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "10",
  pages =        "940--946",
  day =          "15",
  month =        apr,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24281",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Jun 3 07:11:05 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Vela:2016:ZOH,
  author =       "Sergi Vela and Maria Fumanal and Jordi Ribas-Ari{\~n}o
                 and Vincent Robert",
  title =        "On the zeroth-order {Hamiltonian} for {CASPT2}
                 calculations of spin crossover compounds",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "10",
  pages =        "947--953",
  day =          "15",
  month =        apr,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24283",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Jun 3 07:11:05 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2016:CIVx,
  author =       "Anonymous",
  title =        "Cover Image, Volume 37, Issue 11",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "11",
  pages =        "i--i",
  day =          "30",
  month =        apr,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24364",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Jun 3 07:11:05 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2016:CIVy,
  author =       "Anonymous",
  title =        "Cover Image, Volume 37, Issue 11",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "11",
  pages =        "ii--ii",
  day =          "30",
  month =        apr,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24365",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Jun 3 07:11:05 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2016:CIVz,
  author =       "Anonymous",
  title =        "Cover Image, Volume 37, Issue 11",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "11",
  pages =        "iii--iii",
  day =          "30",
  month =        apr,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24353",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Jun 3 07:11:05 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2016:IICu,
  author =       "Anonymous",
  title =        "Issue Information --- Coming Soon: Volume 37, Issue
                 11",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "11",
  pages =        "955--955",
  day =          "30",
  month =        apr,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24141",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Jun 3 07:11:05 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2016:IICv,
  author =       "Anonymous",
  title =        "Issue Information --- Copyright: Volume 37, Issue 11",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "11",
  pages =        "956--956",
  day =          "30",
  month =        apr,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24144",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Jun 3 07:11:05 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2016:IIEk,
  author =       "Anonymous",
  title =        "Issue Information --- Editorial Board: Volume 37,
                 Issue 11",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "11",
  pages =        "957--957",
  day =          "30",
  month =        apr,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24143",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Jun 3 07:11:05 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2016:IITk,
  author =       "Anonymous",
  title =        "Issue Information --- Table of Contents: Volume 37,
                 Issue 11",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "11",
  pages =        "958--959",
  day =          "30",
  month =        apr,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24142",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Jun 3 07:11:05 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Mamonov:2016:FGB,
  author =       "Artem B. Mamonov and Mohammad Moghadasi and Hanieh
                 Mirzaei and Shahrooz Zarbafian and Laurie E. Grove and
                 Tanggis Bohnuud and Pirooz Vakili and Ioannis Ch.
                 Paschalidis and Sandor Vajda and Dima Kozakov",
  title =        "Focused grid-based resampling for protein docking and
                 mapping",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "11",
  pages =        "961--970",
  day =          "30",
  month =        apr,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24273",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Jun 3 07:11:05 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Youn:2016:EEF,
  author =       "Il Seung Youn and Woo Jong Cho and Kwang S. Kim",
  title =        "Effects of an electric field on interaction of
                 aromatic systems",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "11",
  pages =        "971--975",
  day =          "30",
  month =        apr,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24284",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Jun 3 07:11:05 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Yang:2016:EPC,
  author =       "Yuedong Yang and Yaoqi Zhou",
  title =        "Effective protein conformational sampling based on
                 predicted torsion angles",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "11",
  pages =        "976--980",
  day =          "30",
  month =        apr,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24285",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Jun 3 07:11:05 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Prandi:2016:CCM,
  author =       "Ingrid G. Prandi and Lucas Viani and Oliviero
                 Andreussi and Benedetta Mennucci",
  title =        "Combining classical molecular dynamics and quantum
                 mechanical methods for the description of electronic
                 excitations: the case of carotenoids",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "11",
  pages =        "981--991",
  day =          "30",
  month =        apr,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24286",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Jun 3 07:11:05 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Sharma:2016:SEC,
  author =       "Bhaskar Sharma and Y. Indra Neela and G. Narahari
                 Sastry",
  title =        "Structures and energetics of complexation of metal
                 ions with ammonia, water, and benzene: a computational
                 study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "11",
  pages =        "992--1004",
  day =          "30",
  month =        apr,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24288",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Jun 3 07:11:05 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Witte:2016:DFT,
  author =       "M. Witte and U. Gerstmann and A. Neuba and G. Henkel
                 and W. G. Schmidt",
  title =        "Density functional theory of the {Cu$_A$}-like
                 {Cu$_2$S$_2$} diamond core in
                 {Cu$_2$II(NGuaS)$_2$Cl$_2$}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "11",
  pages =        "1005--1018",
  day =          "30",
  month =        apr,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24289",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Jun 3 07:11:05 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Kratz:2016:SNU,
  author =       "Eric G. Kratz and Alice R. Walker and Louis
                 Lagard{\`e}re and Filippo Lipparini and Jean-Philip
                 Piquemal and G. Andr{\'e}s Cisneros",
  title =        "Software News and Updates: {LICHEM}: a {QM\slash MM}
                 program for simulations with multipolar and polarizable
                 force fields",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "11",
  pages =        "1019--1029",
  day =          "30",
  month =        apr,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24295",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Jun 3 07:11:05 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Maintz:2016:SNU,
  author =       "Stefan Maintz and Volker L. Deringer and Andrei L.
                 Tchougr{\'e}eff and Richard Dronskowski",
  title =        "Software News and Updates: {LOBSTER}: a tool to
                 extract chemical bonding from plane-wave based {DFT}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "11",
  pages =        "1030--1035",
  day =          "30",
  month =        apr,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24300",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Jun 3 07:11:05 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2016:CIVba,
  author =       "Anonymous",
  title =        "Cover Image, Volume 37, Issue 12",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "12",
  pages =        "i--i",
  day =          "5",
  month =        may,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24366",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Jun 3 07:11:06 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2016:CIVbb,
  author =       "Anonymous",
  title =        "Cover Image, Volume 37, Issue 12",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "12",
  pages =        "ii--ii",
  day =          "5",
  month =        may,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24377",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Jun 3 07:11:06 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2016:IICw,
  author =       "Anonymous",
  title =        "Issue Information --- Coming Soon: Volume 37, Issue
                 12",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "12",
  pages =        "1037--1037",
  day =          "5",
  month =        may,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24077",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Jun 3 07:11:06 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2016:IICx,
  author =       "Anonymous",
  title =        "Issue Information --- Copyright: Volume 37, Issue 12",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "12",
  pages =        "1038--1038",
  day =          "5",
  month =        may,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24080",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Jun 3 07:11:06 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2016:IIEl,
  author =       "Anonymous",
  title =        "Issue Information --- Editorial Board: Volume 37,
                 Issue 12",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "12",
  pages =        "1039--1039",
  day =          "5",
  month =        may,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24079",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Jun 3 07:11:06 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2016:IITl,
  author =       "Anonymous",
  title =        "Issue Information --- Table of Contents: Volume 37,
                 Issue 12",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "12",
  pages =        "1040--1042",
  day =          "5",
  month =        may,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24078",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Jun 3 07:11:06 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Su:2016:TDT,
  author =       "Jiaye Su and Keda Yang",
  title =        "Temperature dependence of the transport of single-file
                 water molecules through a hydrophobic channel",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "12",
  pages =        "1043--1047",
  day =          "5",
  month =        may,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24303",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Jun 3 07:11:06 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Traore:2016:FSA,
  author =       "Seydou Traor{\'e} and Kyle E. Roberts and David
                 Allouche and Bruce R. Donald and Isabelle Andr{\'e} and
                 Thomas Schiex and Sophie Barbe",
  title =        "Fast search algorithms for computational protein
                 design",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "12",
  pages =        "1048--1058",
  day =          "5",
  month =        may,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24290",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Jun 3 07:11:06 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Brabec:2016:RCS,
  author =       "Jiri Brabec and Chao Yang and Evgeny Epifanovsky and
                 Anna I. Krylov and Esmond Ng",
  title =        "Reduced-cost sparsity-exploiting algorithm for solving
                 coupled-cluster equations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "12",
  pages =        "1059--1067",
  day =          "5",
  month =        may,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24293",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Jun 3 07:11:06 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Ortega:2016:CEN,
  author =       "Daniela E. Ortega and Quynh Nhu N. Nguyen and Dean J.
                 Tantillo and Alejandro Toro-Labb{\'e}",
  title =        "The catalytic effect of the {NH$_3$} base on the
                 chemical events in the caryolene-forming carbocation
                 cascade",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "12",
  pages =        "1068--1081",
  day =          "5",
  month =        may,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24294",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Jun 3 07:11:06 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Rossini:2016:PSP,
  author =       "Emanuele Rossini and Ernst-Walter Knapp",
  title =        "Proton solvation in protic and aprotic solvents",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "12",
  pages =        "1082--1091",
  day =          "5",
  month =        may,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24297",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Jun 3 07:11:06 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  note =         "See erratum \cite{Rossini:2016:EPS}.",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Heuser:2016:WFF,
  author =       "Johannes Heuser and Sebastian H{\"o}fener",
  title =        "Wave-function frozen-density embedding: {Approximate}
                 analytical nuclear ground-state gradients",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "12",
  pages =        "1092--1101",
  day =          "5",
  month =        may,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24301",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Jun 3 07:11:06 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Aoun:2016:FRB,
  author =       "Bachir Aoun",
  title =        "{Fullrmc}, a rigid body reverse {Monte Carlo} modeling
                 package enabled with machine learning and artificial
                 intelligence",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "12",
  pages =        "1102--1111",
  day =          "5",
  month =        may,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24304",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Jun 3 07:11:06 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Hills:2016:MPS,
  author =       "Ronald D. {Hills Jr.} and Nicholas McGlinchey",
  title =        "Model parameters for simulation of physiological
                 lipids",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "12",
  pages =        "1112--1118",
  day =          "5",
  month =        may,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24324",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Jun 3 07:11:06 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Hoque:2016:SNU,
  author =       "Md Tamjidul Hoque and Yuedong Yang and Avdesh Mishra
                 and Yaoqi Zhou",
  title =        "Software News and Updates: {sDFIRE}:
                 {Sequence}-specific statistical energy function for
                 protein structure prediction by decoy selections",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "12",
  pages =        "1119--1124",
  day =          "5",
  month =        may,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24298",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Jun 3 07:11:06 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Takano:2016:SNU,
  author =       "Yu Takano and Kazuto Nakata and Yasushige Yonezawa and
                 Haruki Nakamura",
  title =        "Software News and Updates: Development of massive
                 multilevel molecular dynamics simulation program,
                 {PLATYpus} {(PLATform for dYnamic protein unified
                 simulation)}, for the elucidation of protein
                 functions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "12",
  pages =        "1125--1132",
  day =          "5",
  month =        may,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24318",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Jun 3 07:11:06 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2016:CIVbc,
  author =       "Anonymous",
  title =        "Cover Image, Volume 37, Issue 13",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "13",
  pages =        "i--ii",
  day =          "15",
  month =        may,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24387",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Jun 3 07:11:06 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2016:IICy,
  author =       "Anonymous",
  title =        "Issue Information --- Coming Soon: Volume 37, Issue
                 13",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "13",
  pages =        "1133--1133",
  day =          "15",
  month =        may,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24145",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Jun 3 07:11:06 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2016:IICz,
  author =       "Anonymous",
  title =        "Issue Information --- Copyright: Volume 37, Issue 13",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "13",
  pages =        "1134--1134",
  day =          "15",
  month =        may,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24148",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Jun 3 07:11:06 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2016:IIEm,
  author =       "Anonymous",
  title =        "Issue Information --- Editorial Board: Volume 37,
                 Issue 13",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "13",
  pages =        "1135--1135",
  day =          "15",
  month =        may,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24147",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Jun 3 07:11:06 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2016:IITm,
  author =       "Anonymous",
  title =        "Issue Information --- Table of Contents: Volume 37,
                 Issue 13",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "13",
  pages =        "1136--1138",
  day =          "15",
  month =        may,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24146",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Jun 3 07:11:06 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Yonezawa:2016:MPP,
  author =       "Yasushige Yonezawa",
  title =        "A method for predicting protein conformational
                 pathways by using molecular dynamics simulations guided
                 by difference distance matrices",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "13",
  pages =        "1139--1146",
  day =          "15",
  month =        may,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24296",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Jun 3 07:11:06 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Ginex:2016:DVH,
  author =       "Tiziana Ginex and Jordi Mu{\~n}oz-Muriedas and Enric
                 Herrero and Enric Gibert and Pietro Cozzini and F. J.
                 Luque",
  title =        "Development and validation of hydrophobic molecular
                 fields derived from the quantum mechanical {IEF\slash
                 PCM-MST} solvation models in {$3$D-QSAR}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "13",
  pages =        "1147--1162",
  day =          "15",
  month =        may,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24305",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Jun 3 07:11:06 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Zhang:2016:CQD,
  author =       "Xin Zhang and Yuan Zhao and Honggao Yan and Zexing Cao
                 and Yirong Mo",
  title =        "Combined {{QM(DFT)\slash} MM} molecular dynamics
                 simulations of the deamination of cytosine by yeast
                 cytosine deaminase {(yCD)}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "13",
  pages =        "1163--1174",
  day =          "15",
  month =        may,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24306",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Jun 3 07:11:06 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Zhou:2016:IBH,
  author =       "Yuwei Zhou and Jianming Wu and Xin Xu",
  title =        "Improving {B3LYP} heats of formation with
                 three-dimensional molecular descriptors",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "13",
  pages =        "1175--1190",
  day =          "15",
  month =        may,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24308",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Jun 3 07:11:06 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Artemova:2016:AMS,
  author =       "Svetlana Artemova and L{\'e}onard Jaillet and Stephane
                 Redon",
  title =        "Automatic molecular structure perception for the
                 universal force field",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "13",
  pages =        "1191--1205",
  day =          "15",
  month =        may,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24309",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Jun 3 07:11:06 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Sviatenko:2016:SEP,
  author =       "Liudmyla K. Sviatenko and Leonid Gorb and Frances C.
                 Hill and Danuta Leszczynska and Jerzy Leszczynski",
  title =        "Structure and electrochemical properties for complexes
                 of nitrocompounds with inorganic ions: a theoretical
                 approach",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "13",
  pages =        "1206--1213",
  day =          "15",
  month =        may,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24310",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Jun 3 07:11:06 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Ru:2016:GAE,
  author =       "Xiao Ru and Ce Song and Zijing Lin",
  title =        "A genetic algorithm encoded with the structural
                 information of amino acids and dipeptides for efficient
                 conformational searches of oligopeptides",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "13",
  pages =        "1214--1222",
  day =          "15",
  month =        may,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24311",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Jun 3 07:11:06 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Taherzadeh:2016:SBP,
  author =       "Ghazaleh Taherzadeh and Yuedong Yang and Tuo Zhang and
                 Alan Wee-Chung Liew and Yaoqi Zhou",
  title =        "Sequence-based prediction of protein--peptide binding
                 sites using support vector machine",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "13",
  pages =        "1223--1229",
  day =          "15",
  month =        may,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24314",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Jun 3 07:11:06 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Rezac:2016:SNU,
  author =       "Jan {\v{R}}ez{\'a}{\v{c}}",
  title =        "Software News and Updates: {Cuby}: an integrative
                 framework for computational chemistry",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "13",
  pages =        "1230--1237",
  day =          "15",
  month =        may,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24312",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Jun 3 07:11:06 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Cardona-Serra:2016:SNU,
  author =       "Salvador Cardona-Serra and Luis Escalera-Moreno and
                 Jos{\'e} J. Baldov{\'\i} and Alejandro Gaita-Ari{\~n}o
                 and Juan M. Clemente-Juan and Eugenio Coronado",
  title =        "Software News and Updates: {SIMPRE1.2}: Considering
                 the hyperfine and quadrupolar couplings and the nuclear
                 spin bath decoherence",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "13",
  pages =        "1238--1244",
  day =          "15",
  month =        may,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24313",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Jun 3 07:11:06 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2016:CIVbd,
  author =       "Anonymous",
  title =        "Cover Image, Volume 37, Issue 14",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "14",
  pages =        "i--ii",
  day =          "30",
  month =        may,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24388",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Jun 3 07:11:06 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2016:IICba,
  author =       "Anonymous",
  title =        "Issue Information --- Coming Soon: Volume 37, Issue
                 14",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "14",
  pages =        "1245--1245",
  day =          "30",
  month =        may,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24081",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Jun 3 07:11:06 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2016:IICbb,
  author =       "Anonymous",
  title =        "Issue Information --- Copyright: Volume 37, Issue 14",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "14",
  pages =        "1246--1246",
  day =          "30",
  month =        may,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24084",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Jun 3 07:11:06 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2016:IIEn,
  author =       "Anonymous",
  title =        "Issue Information --- Editorial Board: Volume 37,
                 Issue 14",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "14",
  pages =        "1247--1247",
  day =          "30",
  month =        may,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24083",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Jun 3 07:11:06 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2016:IITn,
  author =       "Anonymous",
  title =        "Issue Information --- Table of Contents: Volume 37,
                 Issue 14",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "14",
  pages =        "1248--1250",
  day =          "30",
  month =        may,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24082",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Jun 3 07:11:06 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Liu:2016:ISV,
  author =       "Hanzhong Liu and Minghai Li and Jue Fan and Shuanghong
                 Huo",
  title =        "Inherent structure versus geometric metric for state
                 space discretization",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "14",
  pages =        "1251--1258",
  day =          "30",
  month =        may,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24315",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Jun 3 07:11:06 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Pomogaeva:2016:TCL,
  author =       "Anna V. Pomogaeva and Keiji Morokuma and Alexey Y.
                 Timoshkin",
  title =        "Trimeric cluster of lithium amidoborane --- the
                 smallest unit for the modeling of hydrogen release
                 mechanism",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "14",
  pages =        "1259--1264",
  day =          "30",
  month =        may,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24316",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Jun 3 07:11:06 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Fernandez:2016:IBA,
  author =       "Israel Fern{\'a}ndez and Fernando P. Coss{\'\i}o",
  title =        "Interplay between aromaticity and strain in double
                 group transfer reactions to 1,2-benzyne",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "14",
  pages =        "1265--1273",
  day =          "30",
  month =        may,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24317",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Jun 3 07:11:06 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Tomlinson:2016:NAS,
  author =       "David G. Tomlinson and Andrey Asadchev and Mark S.
                 Gordon",
  title =        "A new approach for second-order perturbation theory",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "14",
  pages =        "1274--1282",
  day =          "30",
  month =        may,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24319",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Jun 3 07:11:06 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Opron:2016:FRI,
  author =       "Kristopher Opron and Kelin Xia and Zach Burton and
                 Guo-Wei Wei",
  title =        "Flexibility--rigidity index for protein--nucleic acid
                 flexibility and fluctuation analysis",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "14",
  pages =        "1283--1295",
  day =          "30",
  month =        may,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24320",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Jun 3 07:11:06 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Shaghaghi:2016:SGA,
  author =       "Hoora Shaghaghi and Hossein Pasha Ebrahimi and Fariba
                 Fathi and Niloufar Bahrami Panah and Mehdi
                 Jalali-Heravi and Mohsen Tafazzoli",
  title =        "A simple graphical approach to predict local residue
                 conformation using {NMR} chemical shifts and density
                 functional theory",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "14",
  pages =        "1296--1305",
  day =          "30",
  month =        may,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24323",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Jun 3 07:11:06 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Chan:2016:POC,
  author =       "Bun Chan and Jong-Won Song and Yukio Kawashima and
                 Kimihiko Hirao",
  title =        "Performance of the {OP} correlation functional in
                 relation to its formulation: Influence of the exchange
                 component and the effect of incorporating same-spin
                 correlations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "14",
  pages =        "1306--1312",
  day =          "30",
  month =        may,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24327",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Jun 3 07:11:06 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Lei:2016:CDA,
  author =       "Shulai Lei and Beate Paulus and Shujuan Li and
                 Burkhard Schmidt",
  title =        "Curvature-dependent adsorption of water inside and
                 outside armchair carbon nanotubes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "14",
  pages =        "1313--1320",
  day =          "30",
  month =        may,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24342",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Jun 3 07:11:06 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Gao:2016:CSG,
  author =       "Lei Gao and Yanli Zeng and Xueying Zhang and Lingpeng
                 Meng",
  title =        "Comparative studies on group {III} $ \sigma $-hole and
                 $ \pi $-hole interactions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "14",
  pages =        "1321--1327",
  day =          "30",
  month =        may,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24347",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Jun 3 07:11:06 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2016:CIVbe,
  author =       "Anonymous",
  title =        "Cover Image, Volume 37, Issue 15",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "15",
  pages =        "i--i",
  day =          "5",
  month =        jun,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24399",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Jun 3 07:11:06 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2016:CIVbf,
  author =       "Anonymous",
  title =        "Cover Image, Volume 37, Issue 15",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "15",
  pages =        "ii--ii",
  day =          "5",
  month =        jun,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24400",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Jun 3 07:11:06 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2016:IIa,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "15",
  pages =        "1329--1333",
  day =          "5",
  month =        jun,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24149",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Jun 3 07:11:06 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Bruckner:2016:TDC,
  author =       "Charlotte Br{\"u}ckner and Bernd Engels",
  title =        "A theoretical description of charge reorganization
                 energies in molecular organic {P}-type semiconductors",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "15",
  pages =        "1335--1344",
  day =          "5",
  month =        jun,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24325",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Jun 3 07:11:06 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Sergentu:2016:SIA,
  author =       "Dumitru-Claudiu Sergentu and Gr{\'e}goire David and
                 Gilles Montavon and R{\'e}mi Maurice and Nicolas
                 Galland",
  title =        "Scrutinizing ``Invisible'' astatine: a challenge for
                 modern density functionals",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "15",
  pages =        "1345--1354",
  day =          "5",
  month =        jun,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24326",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Jun 3 07:11:06 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{El-Hamdi:2016:CAB,
  author =       "Majid El-Hamdi and Miquel Sol{\`a} and Jordi Poater
                 and Alexey Y. Timoshkin",
  title =        "Complexes of adamantane-based group 13 {Lewis} acids
                 and superacids: {Bonding} analysis and thermodynamics
                 of hydrogen splitting",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "15",
  pages =        "1355--1362",
  day =          "5",
  month =        jun,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24328",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Jun 3 07:11:06 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Wang:2016:RMR,
  author =       "Wei-Wei Wang and Jing-Shuang Dang and Xiang Zhao and
                 Shigeru Nagase",
  title =        "Regioselective multistep reconstructions of
                 half-saturated zigzag carbon nanotubes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "15",
  pages =        "1363--1366",
  day =          "5",
  month =        jun,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24343",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Jun 3 07:11:06 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Rusakova:2016:FEC,
  author =       "Irina L. Rusakova and Yury Yu. Rusakov and Leonid B.
                 Krivdin",
  title =        "First example of the correlated calculation of the
                 one-bond tellurium--carbon spin--spin coupling
                 constants: Relativistic effects, vibrational
                 corrections, and solvent effects",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "15",
  pages =        "1367--1372",
  day =          "5",
  month =        jun,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24345",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Jun 3 07:11:06 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Cukrowski:2016:IQF,
  author =       "Ignacy Cukrowski and Paidamwoyo Mangondo",
  title =        "Interacting quantum fragments-rooted
                 preorganized-interacting fragments attributed relative
                 molecular stability of the {Be$^{II}$} complexes of
                 nitrilotriacetic acid and nitrilotri-$3$-propionic
                 acid",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "15",
  pages =        "1373--1387",
  day =          "5",
  month =        jun,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24346",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Jun 3 07:11:06 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Hagras:2016:ETP,
  author =       "Muhammad A. Hagras and Alexei A. Stuchebrukhov",
  title =        "Electron tunneling in proteins program",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "15",
  pages =        "1388--1395",
  day =          "5",
  month =        jun,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24348",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Jun 3 07:11:06 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Martinez:2016:TER,
  author =       "Juan Pablo Mart{\'\i}nez and Miquel Sol{\`a} and
                 Alexander A. Voityuk",
  title =        "Theoretical estimation of the rate of photoinduced
                 charge transfer reactions in triphenylamine {C$_{60}$}
                 donor--acceptor conjugate",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "15",
  pages =        "1396--1405",
  day =          "5",
  month =        jun,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24355",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Jun 3 07:11:06 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2016:CIVbg,
  author =       "Anonymous",
  title =        "Cover Image, Volume 37, Issue 16",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "16",
  pages =        "i--i",
  day =          "15",
  month =        jun,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24406",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Jun 3 07:11:07 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2016:IIb,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "16",
  pages =        "1407--1412",
  day =          "15",
  month =        jun,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24085",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Jun 3 07:11:07 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Awasthi:2016:SFE,
  author =       "Shalini Awasthi and Venkat Kapil and Nisanth N. Nair",
  title =        "Sampling free energy surfaces as slices by combining
                 umbrella sampling and metadynamics",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "16",
  pages =        "1413--1424",
  day =          "15",
  month =        jun,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24349",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Jun 3 07:11:07 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Cao:2016:HEI,
  author =       "Yixiang Cao and Thomas Hughes and Dave Giesen and
                 Mathew D. Halls and Alexander Goldberg and Tati Reddy
                 Vadicherla and Madhavi Sastry and Bhargav Patel and
                 Woody Sherman and Andrew L. Weisman and Richard A.
                 Friesner",
  title =        "Highly efficient implementation of pseudospectral
                 time-dependent density-functional theory for the
                 calculation of excitation energies of large molecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "16",
  pages =        "1425--1441",
  day =          "15",
  month =        jun,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24350",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Jun 3 07:11:07 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Porsev:2016:TDS,
  author =       "Vitaly V. Porsev and Andrei V. Bandura and Robert A.
                 Evarestov",
  title =        "Temperature dependence of strain energy and
                 thermodynamic properties of {V$_2$O$_5$}-based
                 single-walled nanotubes: Zone-folding approach",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "16",
  pages =        "1442--1450",
  day =          "15",
  month =        jun,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24354",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Jun 3 07:11:07 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Tsuneda:2016:RBO,
  author =       "Takao Tsuneda and Raman K. Singh and Ayako Nakata",
  title =        "Relationship between orbital energy gaps and
                 excitation energies for long-chain systems",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "16",
  pages =        "1451--1462",
  day =          "15",
  month =        jun,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24357",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Jun 3 07:11:07 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Lombardi:2016:ETD,
  author =       "Andrea Lombardi and Fernando Pirani and Antonio
                 Lagan{\`a} and Massimiliano Bartolomei",
  title =        "Energy transfer dynamics and kinetics of elementary
                 processes (promoted) by gas-phase {CO$_2$--N$_2$}
                 collisions: Selectivity control by the anisotropy of
                 the interaction",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "16",
  pages =        "1463--1475",
  day =          "15",
  month =        jun,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24359",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Jun 3 07:11:07 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Chen:2016:NMA,
  author =       "Zhenlian Chen and Jun Li",
  title =        "A new method applicable to study solid compounds with
                 multiple polyhedral structures",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "16",
  pages =        "1476--1483",
  day =          "15",
  month =        jun,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24360",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Jun 3 07:11:07 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Borthakur:2016:TST,
  author =       "Bitupon Borthakur and Bernard Silvi and Rian D.
                 Dewhurst and Ashwini K. Phukan",
  title =        "Theoretical strategies toward stabilization of singlet
                 remote {N}-heterocyclic carbenes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "16",
  pages =        "1484--1490",
  day =          "15",
  month =        jun,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24362",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Jun 3 07:11:07 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Kendrick:2016:SNU,
  author =       "John Kendrick and Andrew D. Burnett",
  title =        "Software News and Updates: {PDielec}: the calculation
                 of infrared and terahertz absorption for powdered
                 crystals",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "16",
  pages =        "1491--1504",
  day =          "15",
  month =        jun,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24344",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Jun 3 07:11:07 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Nath:2016:SNU,
  author =       "Shilpa R. Nath and Sudheer S. Kurup and Kaustubh A.
                 Joshi",
  title =        "Software News and Updates: {PyGlobal}: a toolkit for
                 automated compilation of {DFT-based} descriptors",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "16",
  pages =        "1505--1510",
  day =          "15",
  month =        jun,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24356",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Jun 3 07:11:07 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Hermann:2016:SNU,
  author =       "Gunter Hermann and Vincent Pohl and Jean Christophe
                 Tremblay and Beate Paulus and Hans-Christian Hege and
                 Axel Schild",
  title =        "Software News and Updates: {ORBKIT}: a modular
                 {Python} toolbox for cross-platform postprocessing of
                 quantum chemical wavefunction data",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "16",
  pages =        "1511--1520",
  day =          "15",
  month =        jun,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24358",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Jun 3 07:11:07 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 https://www.math.utah.edu/pub/tex/bib/python.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Mogo:2016:SNU,
  author =       "C{\'e}sar Mogo and Jo{\~a}o Brand{\~a}o",
  title =        "Software News and Updates: {$N$}-dimensional switch
                 function for energy conservation in multiprocess
                 reaction dynamics",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "16",
  pages =        "1521--1524",
  day =          "15",
  month =        jun,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24361",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Jun 3 07:11:07 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2016:CIVbh,
  author =       "Anonymous",
  title =        "Cover Image, Volume 37, Issue 17",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "17",
  pages =        "i--i",
  day =          "30",
  month =        jun,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24413",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Jun 3 07:11:07 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2016:IId,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "17",
  pages =        "1525--1530",
  day =          "30",
  month =        jun,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24153",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Jun 3 07:11:07 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Moreira:2016:QMC,
  author =       "N. L. Moreira and B. G. A. Brito and J. N. Teixeira
                 Rabelo and Ladir C{\^a}ndido",
  title =        "Quantum {Monte Carlo} study of the energetics of small
                 hydrogenated and fluoride lithium clusters",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "17",
  pages =        "1531--1536",
  day =          "30",
  month =        jun,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24363",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Jun 3 07:11:07 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Alekseenko:2016:SGI,
  author =       "Andrey Alekseenko and Olga Kononova and Yaroslav
                 Kholodov and Kenneth A. Marx and Valeri Barsegov",
  title =        "{SOP}-{GPU}: influence of solvent-induced hydrodynamic
                 interactions on dynamic structural transitions in
                 protein assemblies",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "17",
  pages =        "1537--1551",
  day =          "30",
  month =        jun,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24368",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Jun 3 07:11:07 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Zarycz:2016:CSB,
  author =       "Natalia Zarycz and Patricio F. Provasi and Gabriel I.
                 Pagola and Marta B. Ferraro and Stefano Pelloni and
                 Paolo Lazzeretti",
  title =        "Computational study of basis set and electron
                 correlation effects on anapole magnetizabilities of
                 chiral molecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "17",
  pages =        "1552--1558",
  day =          "30",
  month =        jun,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24369",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Jun 3 07:11:07 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Xu:2016:STS,
  author =       "Xianjin Xu and Zhiwei Ma and Hongmin Sun and Xiaoqin
                 Zou",
  title =        "{SM-TF}: a structural database of small
                 molecule-transcription factor complexes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "17",
  pages =        "1559--1564",
  day =          "30",
  month =        jun,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24370",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Jun 3 07:11:07 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Chen:2016:WFE,
  author =       "Changjun Chen and Yanzhao Huang",
  title =        "Walking freely in the energy and temperature space by
                 the modified replica exchange molecular dynamics
                 method",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "17",
  pages =        "1565--1575",
  day =          "30",
  month =        jun,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24371",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Jun 3 07:11:07 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Deb:2016:RTL,
  author =       "Indrajit Deb and Rupak Pal and Joanna Sarzynska and
                 Ansuman Lahiri",
  title =        "Reparameterizations of the $ \chi $ torsion and
                 {Lennard-Jones} $ \sigma $ parameters improve the
                 conformational characteristics of modified uridines",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "17",
  pages =        "1576--1588",
  day =          "30",
  month =        jun,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24374",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Jun 3 07:11:07 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Olsson:2016:CLB,
  author =       "Martin A. Olsson and P{\"a}r S{\"o}derhjelm and Ulf
                 Ryde",
  title =        "Converging ligand-binding free energies obtained with
                 free-energy perturbations at the quantum mechanical
                 level",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "17",
  pages =        "1589--1600",
  day =          "30",
  month =        jun,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24375",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Jun 3 07:11:07 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Bellinger:2016:IPS,
  author =       "Daniel Bellinger and Volker Settels and Wenlan Liu and
                 Reinhold F. Fink and Bernd Engels",
  title =        "Influence of a polarizable surrounding on the
                 electronically excited states of aggregated perylene
                 materials",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "17",
  pages =        "1601--1610",
  day =          "30",
  month =        jun,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24376",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Jun 3 07:11:07 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Tusar:2016:HBH,
  author =       "Simona Tu{\v{s}}ar and Antonija Lesar",
  title =        "Hydrogen bonding in the hydroxysulfinyl radical-formic
                 acid-water system: a theoretical study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "17",
  pages =        "1611--1625",
  day =          "30",
  month =        jun,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24378",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Jun 3 07:11:07 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Akimov:2016:SNU,
  author =       "Alexey V. Akimov",
  title =        "Software News and Updates: {Libra}: an open-source
                 ``methodology discovery'' library for quantum and
                 classical dynamics simulations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "17",
  pages =        "1626--1649",
  day =          "30",
  month =        jun,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24367",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Jun 3 07:11:07 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/gnu.bib;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2016:CIVbi,
  author =       "Anonymous",
  title =        "Cover Image, Volume 37, Issue 18",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "18",
  pages =        "i--i",
  day =          "5",
  month =        jul,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24429",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Sep 2 10:22:22 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2016:IIf,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "18",
  pages =        "1651--1656",
  day =          "5",
  month =        jul,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24089",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Sep 2 10:22:22 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Sahoo:2016:CGQ,
  author =       "Sudhir K. Sahoo and Nisanth N. Nair",
  title =        "{CPMD\slash GULP QM\slash MM} interface for modeling
                 periodic solids: Implementation and its application in
                 the study of {Y}-zeolite supported {Rh$_n$} clusters",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "18",
  pages =        "1657--1667",
  day =          "5",
  month =        jul,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24379",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Sep 2 10:22:22 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Yu:2016:PPA,
  author =       "Donghai Yu and Ruobing Du and Ji-Chang Xiao",
  title =        "{pK} a prediction for acidic phosphorus-containing
                 compounds using multiple linear regression with
                 computational descriptors",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "18",
  pages =        "1668--1671",
  day =          "5",
  month =        jul,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24381",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Sep 2 10:22:22 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Zaccaria:2016:IST,
  author =       "Francesco Zaccaria and Lando P. Wolters and C{\'e}lia
                 Fonseca Guerra and Laura Orian",
  title =        "Insights on selenium and tellurium
                 diaryldichalcogenides: a benchmark {DFT} study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "18",
  pages =        "1672--1680",
  day =          "5",
  month =        jul,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24383",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Sep 2 10:22:22 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Harris:2016:PEE,
  author =       "Travis V. Harris and Robert K. Szilagyi",
  title =        "Protein environmental effects on iron-sulfur clusters:
                 a set of rules for constructing computational models
                 for inner and outer coordination spheres",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "18",
  pages =        "1681--1696",
  day =          "5",
  month =        jul,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24384",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Sep 2 10:22:22 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Jones:2016:MHD,
  author =       "Leighton Jones and Benjamin J. Whitaker",
  title =        "Modeling a halogen dance reaction mechanism: a density
                 functional theory study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "18",
  pages =        "1697--1703",
  day =          "5",
  month =        jul,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24385",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Sep 2 10:22:22 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Holmes:2016:ABV,
  author =       "Sean T. Holmes and Fahri Alkan and Robbie J. Iuliucci
                 and Karl T. Mueller and Cecil Dybowski",
  title =        "Analysis of the bond-valence method for calculating
                 {$^{29}$Si} and {$^{31}$P} magnetic shielding in
                 covalent network solids",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "18",
  pages =        "1704--1710",
  day =          "5",
  month =        jul,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24389",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Sep 2 10:22:22 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Reif:2016:RAC,
  author =       "Maria M. Reif and Martin Zacharias",
  title =        "Rapid approximate calculation of water binding free
                 energies in the whole hydration domain of
                 (bio)macromolecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "18",
  pages =        "1711--1724",
  day =          "5",
  month =        jul,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24390",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Sep 2 10:22:22 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Jia:2016:NHR,
  author =       "Zhiguang Jia and Jianhan Chen",
  title =        "Necessity of high-resolution for coarse-grained
                 modeling of flexible proteins",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "18",
  pages =        "1725--1733",
  day =          "5",
  month =        jul,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24391",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Sep 2 10:22:22 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Yang:2016:SNUb,
  author =       "Yuedong Yang and Jian Zhan and Yaoqi Zhou",
  title =        "Software News and Updates: {SPOT-Ligand}: Fast and
                 effective structure-based virtual screening by binding
                 homology search according to ligand and receptor
                 similarity",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "18",
  pages =        "1734--1739",
  day =          "5",
  month =        jul,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24380",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Sep 2 10:22:22 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{deVaca:2016:SNU,
  author =       "Israel Cabeza de Vaca and Sandra Acebes and Victor
                 Guallar",
  title =        "Software News and Updates: Ecoupling server: a tool to
                 compute and analyze electronic couplings",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "18",
  pages =        "1740--1745",
  day =          "5",
  month =        jul,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24392",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Sep 2 10:22:22 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2016:CIVbj,
  author =       "Anonymous",
  title =        "Cover Image, Volume 37, Issue 19",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "19",
  pages =        "i--i",
  day =          "15",
  month =        jul,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24432",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Sep 2 10:22:23 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2016:IIg,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "19",
  pages =        "1747--1747",
  day =          "15",
  month =        jul,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24157",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Sep 2 10:22:23 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Holguin-Gallego:2016:ECI,
  author =       "Fernando Jos{\'e} Holgu{\'\i}n-Gallego and Rodrigo
                 Ch{\'a}vez-Calvillo and Marco Garc{\'\i}a-Revilla and
                 Evelio Francisco and {\'A}ngel Mart{\'\i}n Pend{\'a}s
                 and Tom{\'a}s Rocha-Rinza",
  title =        "Electron correlation in the interacting quantum atoms
                 partition via coupled-cluster {Lagrangian} densities",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "19",
  pages =        "1753--1765",
  day =          "15",
  month =        jul,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24372",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Sep 2 10:22:23 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Zabojnikova:2016:IPS,
  author =       "Tereza Z{\'a}bojn{\'\i}kov{\'a} and Radim Cajzl and
                 Jakob Kljun and Zden{\v{e}}k Chval and Iztok Turel and
                 Jaroslav V. Burda",
  title =        "Interactions of the ``piano-stool'' {[ruthenium(II)($
                 \eta^6$-arene)(quinolone)Cl]$^+$} complexes with water;
                 {DFT} computational study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "19",
  pages =        "1766--1780",
  day =          "15",
  month =        jul,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24373",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Sep 2 10:22:23 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Mignon:2016:CTS,
  author =       "David Mignon and Thomas Simonson",
  title =        "Comparing three stochastic search algorithms for
                 computational protein design: {Monte Carlo}, replica
                 exchange {Monte Carlo}, and a multistart,
                 steepest-descent heuristic",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "19",
  pages =        "1781--1793",
  day =          "15",
  month =        jul,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24393",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Sep 2 10:22:23 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Vogt-Geisse:2016:CPR,
  author =       "Stefan Vogt-Geisse and Alejandro Toro-Labb{\'e}",
  title =        "Chemical potential and reaction electronic flux in
                 symmetry controlled reactions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "19",
  pages =        "1794--1800",
  day =          "15",
  month =        jul,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24394",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Sep 2 10:22:23 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Vasilevskaya:2016:MAQ,
  author =       "Tatiana Vasilevskaya and Maria G. Khrenova and
                 Alexander V. Nemukhin and Walter Thiel",
  title =        "Methodological aspects of {QM\slash MM} calculations:
                 a case study on matrix metalloproteinase-2",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "19",
  pages =        "1801--1809",
  day =          "15",
  month =        jul,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24395",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Sep 2 10:22:23 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Blomberg:2016:IFE,
  author =       "Margareta R. A. Blomberg and Per E. M. Siegbahn",
  title =        "Improved free energy profile for reduction of {NO} in
                 cytochrome c dependent nitric oxide reductase
                 {(cNOR)}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "19",
  pages =        "1810--1818",
  day =          "15",
  month =        jul,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24396",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Sep 2 10:22:23 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Procacci:2016:REC,
  author =       "Piero Procacci",
  title =        "Reformulating the entropic contribution in molecular
                 docking scoring functions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "19",
  pages =        "1819--1827",
  day =          "15",
  month =        jul,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24397",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Sep 2 10:22:23 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Koster:2016:AAI,
  author =       "Andreas K{\"o}ster and Thomas Spura and G{\'a}bor
                 Rutkai and Jan Kessler and Hendrik Wiebeler and Jadran
                 Vrabec and Thomas D. K{\"u}hne",
  title =        "Assessing the accuracy of improved force-matched water
                 models derived from ab initio molecular dynamics
                 simulations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "19",
  pages =        "1828--1838",
  day =          "15",
  month =        jul,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24398",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Sep 2 10:22:23 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Kwon:2016:SCE,
  author =       "Junpyo Kwon and Myeongsang Lee and Sungsoo Na",
  title =        "Sodium chloride's effect on self-assembly of
                 diphenylalanine bilayer",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "19",
  pages =        "1839--1846",
  day =          "15",
  month =        jul,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24404",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Sep 2 10:22:23 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Kosenkov:2016:SNU,
  author =       "Dmytro Kosenkov",
  title =        "Software News and Updates: {PyFREC}: Software for
                 {F{\"o}rster} electronic coupling evaluation in
                 molecular fragments",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "19",
  pages =        "1847--1854",
  day =          "15",
  month =        jul,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24401",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Sep 2 10:22:23 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2016:CIVbk,
  author =       "Anonymous",
  title =        "Cover Image, Volume 37, Issue 20",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "20",
  pages =        "i--i",
  day =          "30",
  month =        jul,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24445",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Sep 2 10:22:23 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2016:IIh,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "20",
  pages =        "1855--1855",
  day =          "30",
  month =        jul,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24093",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Sep 2 10:22:23 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Kingsley:2016:RPP,
  author =       "Laura J. Kingsley and Juan Esquivel-Rodr{\'\i}guez and
                 Ying Yang and Daisuke Kihara and Markus A. Lill",
  title =        "Ranking protein--protein docking results using steered
                 molecular dynamics and potential of mean force
                 calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "20",
  pages =        "1861--1865",
  day =          "30",
  month =        jul,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24412",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Sep 2 10:22:23 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Scemama:2016:QMC,
  author =       "Anthony Scemama and Thomas Applencourt and Emmanuel
                 Giner and Michel Caffarel",
  title =        "Quantum {Monte Carlo} with very large multideterminant
                 wavefunctions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "20",
  pages =        "1866--1875",
  day =          "30",
  month =        jul,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24382",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Sep 2 10:22:23 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Makarewicz:2016:NIF,
  author =       "Emilia Makarewicz and Jan Lundell and Agnieszka J.
                 Gordon and Slawomir Berski",
  title =        "On the nature of interactions in the
                 {F$_2$OXe$^{\ldots }$NCCH$_3$} complex: Is there the
                 {Xe(IV)\bond N} bond?",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "20",
  pages =        "1876--1886",
  day =          "30",
  month =        jul,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24402",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Sep 2 10:22:23 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Norby:2016:MME,
  author =       "Morten S. N{\o}rby and J{\'o}gvan Magnus Haugaard
                 Olsen and Jacob Kongsted and Hans J{\o}rgen Aagard
                 Jensen",
  title =        "Multipole moments for embedding potentials:
                 {Exploring} different atomic allocation algorithms",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "20",
  pages =        "1887--1896",
  day =          "30",
  month =        jul,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24403",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Sep 2 10:22:23 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Huwald:2016:CMD,
  author =       "Jan Huwald and Stephan Richter and Bashar Ibrahim and
                 Peter Dittrich",
  title =        "Compressing molecular dynamics trajectories: Breaking
                 the one-bit-per-sample barrier",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "20",
  pages =        "1897--1906",
  day =          "30",
  month =        jul,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24405",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Sep 2 10:22:23 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Gan:2016:SIR,
  author =       "Li-Hua Gan and Dan Lei and Patrick W. Fowler",
  title =        "Structural interconnections and the role of heptagonal
                 rings in endohedral trimetallic nitride template
                 fullerenes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "20",
  pages =        "1907--1913",
  day =          "30",
  month =        jul,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24407",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Sep 2 10:22:23 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Herrmann:2016:QCS,
  author =       "Nils Herrmann and Norah Heinz and Michael Dolg and
                 Xiaoyan Cao",
  title =        "Quantum chemical study of the autoxidation of
                 ascorbate",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "20",
  pages =        "1914--1923",
  day =          "30",
  month =        jul,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24408",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Sep 2 10:22:23 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Nozaki:2016:TSL,
  author =       "Hiroo Nozaki and Yosuke Fujii and Kazuhide Ichikawa
                 and Taku Watanabe and Yuichi Aihara and Akitomo
                 Tachibana",
  title =        "Theoretical study of lithium ionic conductors by
                 electronic stress tensor density and electronic kinetic
                 energy density",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "20",
  pages =        "1924--1934",
  day =          "30",
  month =        jul,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24409",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Sep 2 10:22:23 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Tahat:2016:MEV,
  author =       "Amani Tahat and Jordi Mart{\'\i}",
  title =        "Multistate empirical valence bond study of temperature
                 and confinement effects on proton transfer in water
                 inside hydrophobic nanochannels",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "20",
  pages =        "1935--1946",
  day =          "30",
  month =        jul,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24411",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Sep 2 10:22:23 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2016:CIVbl,
  author =       "Anonymous",
  title =        "Cover Image, Volume 37, Issue 21",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "21",
  pages =        "i--i",
  day =          "05",
  month =        aug,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24450",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Sep 2 10:22:24 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2016:CIVbm,
  author =       "Anonymous",
  title =        "Cover Image, Volume 37, Issue 21",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "21",
  pages =        "ii--ii",
  day =          "05",
  month =        aug,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24451",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Sep 2 10:22:24 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2016:IIi,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "21",
  pages =        "1947--1952",
  day =          "05",
  month =        aug,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24161",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Sep 2 10:22:24 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Torres:2016:SAA,
  author =       "Ana M. Torres and Steve Scheiner and Ajit K. Roy and
                 Andr{\'e}s M. Garay-Tapia and John Bustamante and Tapas
                 Kar",
  title =        "Segmentation and additive approach: a reliable
                 technique to study noncovalent interactions of large
                 molecules at the surface of single-wall carbon
                 nanotubes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "21",
  pages =        "1953--1961",
  day =          "05",
  month =        aug,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24414",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Sep 2 10:22:24 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Urquiza-Carvalho:2016:ASE,
  author =       "Gabriel Aires Urquiza-Carvalho and Wallace Duarte
                 Fragoso and Gerd Bruno Rocha",
  title =        "Assessment of semiempirical enthalpy of formation in
                 solution as an effective energy function to
                 discriminate native-like structures in protein decoy
                 sets",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "21",
  pages =        "1962--1972",
  day =          "05",
  month =        aug,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24415",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Sep 2 10:22:24 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Abramyan:2016:CAM,
  author =       "Tigran M. Abramyan and James A. Snyder and Aby A.
                 Thyparambil and Steven J. Stuart and Robert A. Latour",
  title =        "Cluster analysis of molecular simulation trajectories
                 for systems where both conformation and orientation of
                 the sampled states are important",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "21",
  pages =        "1973--1982",
  day =          "05",
  month =        aug,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24416",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Sep 2 10:22:24 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Nishizawa:2016:TPA,
  author =       "Hiroaki Nishizawa and Yoshifumi Nishimura and Masato
                 Kobayashi and Stephan Irle and Hiromi Nakai",
  title =        "Three pillars for achieving quantum mechanical
                 molecular dynamics simulations of huge systems:
                 Divide-and-conquer, density-functional tight-binding,
                 and massively parallel computation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "21",
  pages =        "1983--1992",
  day =          "05",
  month =        aug,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24419",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Sep 2 10:22:24 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Janesko:2016:TAE,
  author =       "Benjamin G. Janesko",
  title =        "Topological analysis of the electron delocalization
                 range",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "21",
  pages =        "1993--2005",
  day =          "05",
  month =        aug,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24421",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Sep 2 10:22:24 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Lamiable:2016:CAH,
  author =       "A. Lamiable and P. Thevenet and P. Tuff{\'e}ry",
  title =        "A critical assessment of hidden {Markov} model
                 sub-optimal sampling strategies applied to the
                 generation of peptide {$3$D} models",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "21",
  pages =        "2006--2016",
  day =          "05",
  month =        aug,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24422",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Sep 2 10:22:24 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Nagai:2016:UMS,
  author =       "Tetsuro Nagai and George A. Pantelopulos and Takuya
                 Takahashi and John E. Straub",
  title =        "On the use of mass scaling for stable and efficient
                 simulated tempering with molecular dynamics",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "21",
  pages =        "2017--2028",
  day =          "05",
  month =        aug,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24430",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Sep 2 10:22:24 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Ramsey:2016:SNU,
  author =       "Steven Ramsey and Crystal Nguyen and Romelia
                 Salomon-Ferrer and Ross C. Walker and Michael K. Gilson
                 and Tom Kurtzman",
  title =        "Software News and Updates: Solvation thermodynamic
                 mapping of molecular surfaces in {AmberTools}: {GIST}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "21",
  pages =        "2029--2037",
  day =          "05",
  month =        aug,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24417",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Sep 2 10:22:24 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Wolf:2016:ECG,
  author =       "Maarten G. Wolf and Martin Hoefling and Camilo
                 Aponte-Santamar{\'\i}a and Helmut Grubm{\"u}ller and
                 Gerrit Groenhof",
  title =        "Erratum: {Corrigendum: {\tt g\_membed}: Efficient
                 insertion of a membrane protein into an equilibrated
                 lipid bilayer with minimal perturbation}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "21",
  pages =        "2038--2038",
  day =          "05",
  month =        aug,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24386",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Sep 2 10:22:24 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  note =         "See \cite{Wolf:2010:GEI}.",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2016:CIVbn,
  author =       "Anonymous",
  title =        "Cover Image, Volume 37, Issue 22",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "22",
  pages =        "i--i",
  day =          "15",
  month =        aug,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24454",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Sep 2 10:22:24 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2016:IIj,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "22",
  pages =        "2039--2043",
  day =          "15",
  month =        aug,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24097",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Sep 2 10:22:24 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Klimenko:2016:NEA,
  author =       "Kyrylo Klimenko and Victor Kuz'min and Liudmila
                 Ognichenko and Leonid Gorb and Manoj Shukla and Natalia
                 Vinas and Edward Perkins and Pavel Polishchuk and
                 Anatoly Artemenko and Jerzy Leszczynski",
  title =        "Novel enhanced applications of {QSPR} models:
                 Temperature dependence of aqueous solubility",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "22",
  pages =        "2045--2051",
  day =          "15",
  month =        aug,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24424",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Sep 2 10:22:24 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Schroder:2016:EDA,
  author =       "Heiner Schr{\"o}der and Tobias Schwabe",
  title =        "Efficient determination of accurate atomic
                 polarizabilities for polarizeable embedding
                 calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "22",
  pages =        "2052--2059",
  day =          "15",
  month =        aug,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24425",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Sep 2 10:22:24 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Rick:2016:PCT,
  author =       "Steven W. Rick",
  title =        "A polarizable, charge transfer model of water using
                 the {Drude} oscillator",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "22",
  pages =        "2060--2066",
  day =          "15",
  month =        aug,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24426",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Sep 2 10:22:24 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Elking:2016:TAF,
  author =       "Dennis M. Elking",
  title =        "Torque and atomic forces for {Cartesian} tensor atomic
                 multipoles with an application to crystal unit cell
                 optimization",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "22",
  pages =        "2067--2080",
  day =          "15",
  month =        aug,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24427",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Sep 2 10:22:24 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Smiga:2016:AKS,
  author =       "Szymon {\'S}miga and Fabio Della Sala and Adam
                 Buksztel and Ireneusz Grabowski and Eduardo Fabiano",
  title =        "Accurate {Kohn--Sham} ionization potentials from
                 scaled-opposite-spin second-order optimized effective
                 potential methods",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "22",
  pages =        "2081--2090",
  day =          "15",
  month =        aug,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24436",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Sep 2 10:22:24 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Weidlich:2016:SNU,
  author =       "Iwona E. Weidlich and Igor V. Filippov",
  title =        "Software News and Updates: Using the {Gini}
                 coefficient to measure the chemical diversity of
                 small-molecule libraries",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "22",
  pages =        "2091--2097",
  day =          "15",
  month =        aug,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24423",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Sep 2 10:22:24 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Kuttel:2016:SNU,
  author =       "Michelle M. Kuttel and Jonas St{\aa}hle and G{\"o}ran
                 Widmalm",
  title =        "Software News and Updates: {CarbBuilder}: Software for
                 building molecular models of complex oligo- and
                 polysaccharide structures",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "22",
  pages =        "2098--2105",
  day =          "15",
  month =        aug,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24428",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Sep 2 10:22:24 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Ioannidis:2016:SNU,
  author =       "Efthymios I. Ioannidis and Terry Z. H. Gani and
                 Heather J. Kulik",
  title =        "Software News and Updates: {molSimplify}: a toolkit
                 for automating discovery in inorganic chemistry",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "22",
  pages =        "2106--2117",
  day =          "15",
  month =        aug,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24437",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Sep 2 10:22:24 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2016:CIVbo,
  author =       "Anonymous",
  title =        "Cover Image, Volume 37, Issue 23",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "23",
  pages =        "i--i",
  day =          "5",
  month =        sep,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24458",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Sep 2 10:22:24 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2016:CIVbp,
  author =       "Anonymous",
  title =        "Cover Image, Volume 37, Issue 23",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "23",
  pages =        "ii--ii",
  day =          "5",
  month =        sep,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24459",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Sep 2 10:22:24 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2016:CIVbq,
  author =       "Anonymous",
  title =        "Cover Image, Volume 37, Issue 23",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "23",
  pages =        "iii--iii",
  day =          "5",
  month =        sep,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24460",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Sep 2 10:22:24 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2016:IIk,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "23",
  pages =        "2119--2123",
  day =          "5",
  month =        sep,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24165",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Sep 2 10:22:24 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Loboda:2016:DQP,
  author =       "Oleksandr Loboda and Francesca Ingrosso and Manuel F.
                 Ruiz-L{\'o}pez and Heribert Reis and Claude Millot",
  title =        "Dipole and quadrupole polarizabilities of the water
                 molecule as a function of geometry",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "23",
  pages =        "2125--2132",
  day =          "5",
  month =        sep,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24431",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Sep 2 10:22:24 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Tantardini:2016:SFP,
  author =       "Christian Tantardini and Davide Ceresoli and Enrico
                 Benassi",
  title =        "Source function and plane waves: Toward complete
                 {Bader} analysis",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "23",
  pages =        "2133--2139",
  day =          "5",
  month =        sep,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24433",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Sep 2 10:22:24 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Kanematsu:2016:IUE,
  author =       "Yusuke Kanematsu and Masanori Tachikawa and Yu
                 Takano",
  title =        "Inverse {Ubbelohde} effect in the short hydrogen bond
                 of photosystem {II}: Relation between {H\slash D}
                 isotope effect and symmetry in potential energy
                 profile",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "23",
  pages =        "2140--2145",
  day =          "5",
  month =        sep,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24438",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Sep 2 10:22:24 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Stehr:2016:CCM,
  author =       "Vera Stehr and Reinhold F. Fink and Carsten Deibel and
                 Bernd Engels",
  title =        "Charge carrier mobilities in organic semiconductor
                 crystals based on the spectral overlap",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "23",
  pages =        "2146--2156",
  day =          "5",
  month =        sep,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24441",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Sep 2 10:22:24 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Gong:2016:ACD,
  author =       "Xiping Gong and Zhenhua Chen and Wei Wu",
  title =        "The application of {Cholesky} decomposition in valence
                 bond calculation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "23",
  pages =        "2157--2162",
  day =          "5",
  month =        sep,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24442",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Sep 2 10:22:24 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Rossini:2016:EPS,
  author =       "Emanuele Rossini and Ernst-Walter Knapp",
  title =        "Erratum: {Proton solvation in protic and aprotic
                 solvents [J. Comput. Chem. 2015, 37, 1082--1091]}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "23",
  pages =        "2163--2164",
  day =          "5",
  month =        sep,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24434",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Sep 2 10:22:24 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  note =         "See \cite{Rossini:2016:PSP}.",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2016:CIVbr,
  author =       "Anonymous",
  title =        "Cover Image, Volume 37, Issue 24",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "24",
  pages =        "i--i",
  day =          "15",
  month =        sep,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24471",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Sep 2 10:22:25 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2016:CIVbs,
  author =       "Anonymous",
  title =        "Cover Image, Volume 37, Issue 24",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "24",
  pages =        "ii--ii",
  day =          "15",
  month =        sep,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24472",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Sep 2 10:22:25 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2016:IIl,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "24",
  pages =        "2165--2169",
  day =          "15",
  month =        sep,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24101",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Sep 2 10:22:25 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Arthur:2016:EIC,
  author =       "Evan J. Arthur and Charles L. {Brooks III}",
  title =        "Efficient implementation of constant {pH} molecular
                 dynamics on modern graphics processors",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "24",
  pages =        "2171--2180",
  day =          "15",
  month =        sep,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24435",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Sep 2 10:22:25 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Witte:2016:ORC,
  author =       "Matthias Witte and Benjamin Grimm-Lebsanft and Arne
                 Goos and Stephan Binder and Michael R{\"u}bhausen and
                 Martin Bernard and Adam Neuba and Serge Gorelsky and
                 Uwe Gerstmann and Gerald Henkel and Wolf Gero Schmidt
                 and Sonja Herres-Pawlis",
  title =        "Optical response of the {Cu$_2$S$_2$} diamond core in
                 {Cu2II(NGuaS)$_2$Cl$_2$}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "24",
  pages =        "2181--2192",
  day =          "15",
  month =        sep,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24439",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Sep 2 10:22:25 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Choi:2016:PHC,
  author =       "Sunghwan Choi and Oh-Kyoung Kwon and Jaewook Kim and
                 Woo Youn Kim",
  title =        "Performance of heterogeneous computing with graphics
                 processing unit and many integrated core for {Hartree}
                 potential calculations on a numerical grid",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "24",
  pages =        "2193--2201",
  day =          "15",
  month =        sep,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24443",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Sep 2 10:22:25 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Ghara:2016:SSN,
  author =       "Manas Ghara and Sudip Pan and Anand Kumar and Gabriel
                 Merino and Pratim K. Chattaraj",
  title =        "Structure, stability, and nature of bonding in carbon
                 monoxide bound {EX3+} complexes {(E = group 14 element;
                 X = H, F, Cl, Br, I)}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "24",
  pages =        "2202--2211",
  day =          "15",
  month =        sep,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24446",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Sep 2 10:22:25 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Liu:2016:TSP,
  author =       "Li-Hong Liu and Dan Wu and Shu-Hua Xia and Ganglong
                 Cui",
  title =        "Theoretical study on photooxidation mechanism of
                 ruthenium complex {[Ru(II)-(bpy)$_2$
                 (TMBiimH$_2$)]$^{2+}$} with molecular oxygen",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "24",
  pages =        "2212--2219",
  day =          "15",
  month =        sep,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24448",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Sep 2 10:22:25 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Erlebach:2016:TCA,
  author =       "Andreas Erlebach and Timm Ott and Christoph Otzen and
                 Stephanie Schubert and Justyna Czaplewska and Ulrich S.
                 Schubert and Marek Sierka",
  title =        "Thermodynamic compatibility of actives encapsulated
                 into {PEG-PLA} nanoparticles: In silico predictions and
                 experimental verification",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "24",
  pages =        "2220--2227",
  day =          "15",
  month =        sep,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24449",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Sep 2 10:22:25 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Liu:2016:DTI,
  author =       "Pingying Liu and Qiufeng Chen and Jing Ma",
  title =        "Design of [2]rotaxane through image threshold
                 segmentation of electrostatic potential image",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "24",
  pages =        "2228--2241",
  day =          "15",
  month =        sep,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24452",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Sep 2 10:22:25 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2016:CIVbt,
  author =       "Anonymous",
  title =        "Cover Image, Volume 37, Issue 25",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "25",
  pages =        "i--i",
  day =          "30",
  month =        sep,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24479",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Sep 2 10:22:25 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2016:CIVbu,
  author =       "Anonymous",
  title =        "Cover Image, Volume 37, Issue 25",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "25",
  pages =        "ii--ii",
  day =          "30",
  month =        sep,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24480",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Sep 2 10:22:25 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2016:IIm,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "25",
  pages =        "2243--2247",
  day =          "30",
  month =        sep,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24169",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Sep 2 10:22:25 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Dolbundalchok:2016:GCI,
  author =       "Praphasiri Dolbundalchok and Daniel Pel{\'a}ez and
                 Emad F. Aziz and Annika Bande",
  title =        "Geometrical control of the interatomic {Coulombic}
                 decay process in quantum dots for infrared
                 photodetectors",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "25",
  pages =        "2249--2259",
  day =          "30",
  month =        sep,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24410",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Sep 2 10:22:25 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Gross:2016:LED,
  author =       "Lynn Gro{\ss} and Carmen Herrmann",
  title =        "Local electric dipole moments: a generalized
                 approach",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "25",
  pages =        "2260--2265",
  day =          "30",
  month =        sep,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24440",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Sep 2 10:22:25 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Li:2016:SFC,
  author =       "Jingbai Li and Giovana da Silva Ramos and Andrey Yu
                 Rogachev",
  title =        "Stability of functionalized corannulene cations
                 {[R-C$_{20}$H$_{10}$]$^+$}: an influence of the nature
                 of {R-Group}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "25",
  pages =        "2266--2278",
  day =          "30",
  month =        sep,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24444",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Sep 2 10:22:25 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Martinez-Araya:2016:GOF,
  author =       "Jorge I. Mart{\'\i}nez-Araya",
  title =        "A generalized operational formula based on total
                 electronic densities to obtain {$3$D} pictures of the
                 dual descriptor to reveal nucleophilic and
                 electrophilic sites accurately on closed-shell
                 molecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "25",
  pages =        "2279--2303",
  day =          "30",
  month =        sep,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24453",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Sep 2 10:22:25 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Seino:2016:IBE,
  author =       "Junji Seino and Hiromi Nakai",
  title =        "Informatics-Based Energy Fitting Scheme for
                 Correlation Energy at Complete Basis Set Limit",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "25",
  pages =        "2304--2315",
  day =          "30",
  month =        sep,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24455",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Sep 2 10:22:25 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Li:2016:NSB,
  author =       "Xiaojun Li and Zhijun Yan and Shuna Li",
  title =        "The nature of structure and bonding between transition
                 metal and mixed {Si\bond Ge} tetramers: a $
                 20$-electron superatom system",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "25",
  pages =        "2316--2323",
  day =          "30",
  month =        sep,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24456",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Sep 2 10:22:25 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Gross:2016:SNU,
  author =       "Lynn Gro{\ss} and Carmen Herrmann",
  title =        "Software News and Updates: {GenLocDip}: a Generalized
                 Program to Calculate and Visualize Local Electric
                 Dipole Moments",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "25",
  pages =        "2324--2334",
  day =          "30",
  month =        sep,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24420",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Sep 2 10:22:25 MDT 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2016:CIVbv,
  author =       "Anonymous",
  title =        "Cover Image, Volume 37, Issue 26",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "26",
  pages =        "i--i",
  day =          "5",
  month =        oct,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24484",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 17 09:16:23 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2016:CIVbw,
  author =       "Anonymous",
  title =        "Cover Image, Volume 37, Issue 26",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "26",
  pages =        "ii--ii",
  day =          "5",
  month =        oct,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24485",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 17 09:16:23 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2016:IIn,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "26",
  pages =        "2335--2339",
  day =          "5",
  month =        oct,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24105",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 17 09:16:23 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Ueno-Noto:2016:WMI,
  author =       "Kaori Ueno-Noto and Keiko Takano",
  title =        "Water molecules inside protein structure affect
                 binding of monosaccharides with {HIV-1} antibody
                 {2G12}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "26",
  pages =        "2341--2348",
  day =          "5",
  month =        oct,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24447",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 17 09:16:23 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Wang:2016:PHF,
  author =       "Ruixing Wang and Mikhail Ozhgibesov and Hajime Hirao",
  title =        "Partial {Hessian} fitting for determining force
                 constant parameters in molecular mechanics",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "26",
  pages =        "2349--2359",
  day =          "5",
  month =        oct,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24457",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 17 09:16:23 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Paschoal:2016:PPN,
  author =       "D. Paschoal and C. Fonseca Guerra and M. A. L. de
                 Oliveira and T. C. Ramalho and H. F. {Dos Santos}",
  title =        "Predicting {Pt-195 NMR} chemical shift using new
                 relativistic all-electron basis set",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "26",
  pages =        "2360--2373",
  day =          "5",
  month =        oct,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24461",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 17 09:16:23 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Boese:2016:AAE,
  author =       "A. Daniel Boese and Joachim Sauer",
  title =        "Accurate adsorption energies for small molecules on
                 oxide surfaces: {CH$_4$ \slash MgO(001)} and
                 {C$_2$H$_6$ \slash MgO(001)}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "26",
  pages =        "2374--2385",
  day =          "5",
  month =        oct,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24462",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 17 09:16:23 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Liu:2016:MIM,
  author =       "Jiahui Liu and Yiying Zheng and Ying Liu and Haiyan
                 Yuan and Jingping Zhang",
  title =        "Mechanistic insight on ({E})-methyl
                 3-(2-aminophenyl)acrylate cyclization reaction by
                 multicatalysis of solvent and substrate",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "26",
  pages =        "2386--2394",
  day =          "5",
  month =        oct,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24463",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 17 09:16:23 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Koput:2016:IPE,
  author =       "Jacek Koput",
  title =        "Ab initio potential energy surface and
                 vibration-rotation energy levels of silicon dicarbide,
                 {SiC$_2$}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "26",
  pages =        "2395--2402",
  day =          "5",
  month =        oct,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24464",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 17 09:16:23 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2016:CIVbx,
  author =       "Anonymous",
  title =        "Cover Image, Volume 37, Issue 27",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "27",
  pages =        "i--i",
  day =          "15",
  month =        oct,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24490",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 17 09:16:24 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2016:IIo,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "27",
  pages =        "2403--2407",
  day =          "15",
  month =        oct,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24173",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 17 09:16:24 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Davie:2016:ILS,
  author =       "Stuart J. Davie and Nicodemo {Di Pasquale} and Paul L.
                 A. Popelier",
  title =        "Incorporation of local structure into kriging models
                 for the prediction of atomistic properties in the water
                 decamer",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "27",
  pages =        "2409--2422",
  day =          "15",
  month =        oct,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24465",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 17 09:16:24 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Xiao:2016:AEM,
  author =       "Xingqing Xiao and Michelle E. Hung and Joshua N.
                 Leonard and Carol K. Hall",
  title =        "Adding energy minimization strategy to peptide-design
                 algorithm enables better search for {RNA}-binding
                 peptides: Redesigned {$ \lambda N $} peptide binds
                 {boxB RNA}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "27",
  pages =        "2423--2435",
  day =          "15",
  month =        oct,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24466",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 17 09:16:24 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Wang:2016:CPL,
  author =       "Changhao Wang and Peter H. Nguyen and Kevin Pham and
                 Danielle Huynh and Thanh-Binh Nancy Le and Hongli Wang
                 and Pengyu Ren and Ray Luo",
  title =        "Calculating protein--ligand binding affinities with
                 {MMPBSA}: Method and error analysis",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "27",
  pages =        "2436--2446",
  day =          "15",
  month =        oct,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24467",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 17 09:16:24 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Ohnishi:2016:ECF,
  author =       "Yu-ya Ohnishi and Seiichiro Ten-no",
  title =        "Explicitly correlated frequency-independent
                 second-order {Green}'s function for accurate ionization
                 energies",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "27",
  pages =        "2447--2453",
  day =          "15",
  month =        oct,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24468",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 17 09:16:24 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Fumanal:2016:DES,
  author =       "Maria Fumanal and Chantal Daniel",
  title =        "Description of excited states in
                 {[Re(Imidazole)(CO)$_3$ (Phen)]$^+$} including solvent
                 and spin-orbit coupling effects: Density functional
                 theory versus multiconfigurational wavefunction
                 approach",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "27",
  pages =        "2454--2466",
  day =          "15",
  month =        oct,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24469",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 17 09:16:24 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Quapp:2016:RRT,
  author =       "Wolfgang Quapp and Josep Maria Bofill",
  title =        "Reaction rates in a theory of mechanochemical
                 pathways",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "27",
  pages =        "2467--2478",
  day =          "15",
  month =        oct,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24470",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 17 09:16:24 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2016:CIVby,
  author =       "Anonymous",
  title =        "Cover Image, Volume 37, Issue 28",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "28",
  pages =        "i--i",
  day =          "30",
  month =        oct,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24492",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 17 09:16:24 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2016:IIp,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "28",
  pages =        "2479--2483",
  day =          "30",
  month =        oct,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24109",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 17 09:16:24 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Bazgier:2016:ERI,
  author =       "V{\'a}clav Bazgier and Karel Berka and Michal Otyepka
                 and Pavel Ban{\'a}{\v{s}}",
  title =        "Exponential repulsion improves structural
                 predictability of molecular docking",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "28",
  pages =        "2485--2494",
  day =          "30",
  month =        oct,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24473",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 17 09:16:24 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Chakavorty:2016:ECB,
  author =       "Arghya Chakavorty and Lin Li and Emil Alexov",
  title =        "Electrostatic component of binding energy:
                 Interpreting predictions from {Poisson--Boltzmann}
                 equation and modeling protocols",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "28",
  pages =        "2495--2507",
  day =          "30",
  month =        oct,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24475",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 17 09:16:24 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Jiajun:2016:STQ,
  author =       "D. Jiajun and J. R. Maza and Y. Xu and T. Xu and R.
                 Momen and S. R. Kirk and S. Jenkins",
  title =        "A stress tensor and {QTAIM} perspective on the
                 substituent effects of biphenyl subjected to torsion",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "28",
  pages =        "2508--2517",
  day =          "30",
  month =        oct,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24476",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 17 09:16:24 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Lazarski:2016:DFT,
  author =       "Roman {\L}azarski and Asbj{\"o}rn Manfred Burow and
                 Luk{\'a}{\v{s}} Grajciar and Marek Sierka",
  title =        "Density functional theory for molecular and periodic
                 systems using density fitting and continuous fast
                 multipole method: Analytical gradients",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "28",
  pages =        "2518--2526",
  day =          "30",
  month =        oct,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24477",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 17 09:16:24 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/bibnet/subjects/fastmultipole.bib;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Gutsev:2016:SPI,
  author =       "Gennady L. Gutsev and Kalayu G. Belay and Lavrenty G.
                 Gutsev and Bala R. Ramachandran",
  title =        "Structure and properties of iron oxide clusters: From
                 {Fe$_6$} to {Fe$_6$O$_{20}$} and from {Fe$_7$} to
                 {Fe$_7$O$_{24}$}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "28",
  pages =        "2527--2536",
  day =          "30",
  month =        oct,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24478",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 17 09:16:24 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Pritchard:2016:HVE,
  author =       "Benjamin P. Pritchard and Edmond Chow",
  title =        "Horizontal vectorization of electron repulsion
                 integrals",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "28",
  pages =        "2537--2546",
  day =          "30",
  month =        oct,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24483",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 17 09:16:24 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2016:CIVbz,
  author =       "Anonymous",
  title =        "Cover Image, Volume 37, Issue 29",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "29",
  pages =        "i--i",
  day =          "5",
  month =        nov,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24510",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 17 09:16:24 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2016:IIq,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "29",
  pages =        "2547--2551",
  day =          "5",
  month =        nov,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24177",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 17 09:16:24 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Howell:2016:MCS,
  author =       "Steven C. Howell and Xiangyun Qiu and Joseph E.
                 Curtis",
  title =        "{Monte Carlo} simulation algorithm for {B-DNA}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "29",
  pages =        "2553--2563",
  day =          "5",
  month =        nov,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24474",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 17 09:16:24 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Hubin:2016:PRR,
  author =       "Pierre O. Hubin and Denis Jacquemin and Laurence
                 Leherte and Daniel P. Vercauteren",
  title =        "Parameterization of the {ReaxFF} reactive force field
                 for a proline-catalyzed aldol reaction",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "29",
  pages =        "2564--2572",
  day =          "5",
  month =        nov,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24481",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 17 09:16:24 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Spassov:2016:PDC,
  author =       "Velin Z. Spassov and Lisa Yan",
  title =        "A {pH}-dependent computational approach to the effect
                 of mutations on protein stability",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "29",
  pages =        "2573--2587",
  day =          "5",
  month =        nov,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24482",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 17 09:16:24 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Hu:2016:QST,
  author =       "Ming Xing Hu and Tianlv Xu and Roya Momen and Guo Huan
                 and Steven R. Kirk and Samantha Jenkins and Michael
                 Filatov",
  title =        "A {QTAIM} and stress tensor investigation of the
                 torsion path of a light-driven fluorene molecular
                 rotary motor",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "29",
  pages =        "2588--2596",
  day =          "5",
  month =        nov,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24487",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 17 09:16:24 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Graf:2016:FEC,
  author =       "Michael M. H. Graf and Manuela Maurer and Chris
                 Oostenbrink",
  title =        "Free-energy calculations of residue mutations in a
                 tripeptide using various methods to overcome
                 inefficient sampling",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "29",
  pages =        "2597--2605",
  day =          "5",
  month =        nov,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24488",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 17 09:16:24 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{DiPasquale:2016:SNU,
  author =       "Nicodemo {Di Pasquale} and Michael Bane and Stuart J.
                 Davie and Paul L. A. Popelier",
  title =        "Software News and Updates: {FEREBUS}: Highly
                 parallelized engine for kriging training",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "29",
  pages =        "2606--2616",
  day =          "5",
  month =        nov,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24486",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 17 09:16:24 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2016:CIVca,
  author =       "Anonymous",
  title =        "Cover Image, Volume 37, Issue 30",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "30",
  pages =        "i--i",
  day =          "15",
  month =        nov,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24514",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 17 09:16:25 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2016:IIr,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "30",
  pages =        "2617--2621",
  day =          "15",
  month =        nov,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24113",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 17 09:16:25 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Katouda:2016:MPA,
  author =       "Michio Katouda and Akira Naruse and Yukihiko Hirano
                 and Takahito Nakajima",
  title =        "Massively parallel algorithm and implementation of
                 {RI-MP2} energy calculation for peta-scale many-core
                 supercomputers",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "30",
  pages =        "2623--2633",
  day =          "15",
  month =        nov,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24491",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 17 09:16:25 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Liu:2016:KCG,
  author =       "Hong Liu and You-Liang Zhu and Zhong-Yuan Lu and
                 Florian M{\"u}ller-Plathe",
  title =        "A kinetic chain growth algorithm in coarse-grained
                 simulations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "30",
  pages =        "2634--2646",
  day =          "15",
  month =        nov,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24495",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 17 09:16:25 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{SilvaLopez:2016:AAR,
  author =       "Carlos {Silva Lopez} and Olalla {Nieto Faza} and Frank
                 {De Proft} and Antonios Kolocouris",
  title =        "Assessing the attractive\slash repulsive force balance
                 in axial cyclohexane {C--H$_{ax}$
                 \dottedbond{}Y$_{ax}$} contacts: a combined
                 computational analysis in monosubstituted
                 cyclohexanes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "30",
  pages =        "2647--2658",
  day =          "15",
  month =        nov,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24496",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 17 09:16:25 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Signorile:2016:RDF,
  author =       "Matteo Signorile and Alessandro Damin and Francesca
                 Bonino and Valentina Crocell{\`a} and Carlo Lamberti
                 and Silvia Bordiga",
  title =        "The role of dispersive forces determining the
                 energetics of adsorption in {Ti} zeolites",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "30",
  pages =        "2659--2666",
  day =          "15",
  month =        nov,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24509",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 17 09:16:25 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Holec:2016:SNU,
  author =       "Patrick V. Holec and Benjamin J. Hackel",
  title =        "Software News and Updates: {PyMOL360}: Multi-user
                 gamepad control of molecular visualization software",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "30",
  pages =        "2667--2669",
  day =          "15",
  month =        nov,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24489",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 17 09:16:25 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2016:CIVcb,
  author =       "Anonymous",
  title =        "Cover Image, Volume 37, Issue 31",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "31",
  pages =        "i--i",
  day =          "5",
  month =        dec,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24525",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 17 09:16:25 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2016:IIs,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "31",
  pages =        "2671--2671",
  day =          "5",
  month =        dec,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24181",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 17 09:16:25 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Vyboishchikov:2016:CEC,
  author =       "Sergei F. Vyboishchikov",
  title =        "Correlation energy, correlated electron density, and
                 exchange-correlation potential in some spherically
                 confined atoms",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "31",
  pages =        "2677--2686",
  day =          "5",
  month =        dec,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24493",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 17 09:16:25 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Iida:2016:VFE,
  author =       "Shinji Iida and Tadaaki Mashimo and Takashi Kurosawa
                 and Hironobu Hojo and Hiroya Muta and Yuji Goto and
                 Yoshifumi Fukunishi and Haruki Nakamura and Junichi
                 Higo",
  title =        "Variation of free-energy landscape of the p53
                 {C}-terminal domain induced by acetylation: Enhanced
                 conformational sampling",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "31",
  pages =        "2687--2700",
  day =          "5",
  month =        dec,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24494",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 17 09:16:25 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Nishizawa:2016:RQM,
  author =       "Hiroaki Nishizawa and Hisashi Okumura",
  title =        "Rapid {QM\slash MM} approach for biomolecular systems
                 under periodic boundary conditions: Combination of the
                 density-functional tight-binding theory and particle
                 mesh {Ewald} method",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "31",
  pages =        "2701--2711",
  day =          "5",
  month =        dec,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24497",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 17 09:16:25 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Xu:2016:QST,
  author =       "Tianlv Xu and James Farrell and Yuning Xu and Roya
                 Momen and Steven R. Kirk and Samantha Jenkins and David
                 J. Wales",
  title =        "{QTAIM} and stress tensor interpretation of the
                 {(H$_2$O)$_5$} potential energy surface",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "31",
  pages =        "2712--2721",
  day =          "5",
  month =        dec,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24498",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 17 09:16:25 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Guo:2016:DQT,
  author =       "Huan Guo and Alejandro Morales-Bayuelo and Tianlv Xu
                 and Roya Momen and Lingling Wang and Ping Yang and
                 Steven R. Kirk and Samantha Jenkins",
  title =        "Distinguishing and quantifying the torquoselectivity
                 in competitive ring-opening reactions using the stress
                 tensor and {QTAIM}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "31",
  pages =        "2722--2733",
  day =          "5",
  month =        dec,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24499",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 17 09:16:25 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Ngo:2016:FAD,
  author =       "Son Tung Ngo and Huynh Minh Hung and Minh Tho Nguyen",
  title =        "Fast and accurate determination of the relative
                 binding affinities of small compounds to {HIV-1}
                 protease using non-equilibrium work",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "31",
  pages =        "2734--2742",
  day =          "5",
  month =        dec,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24502",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 17 09:16:25 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2016:CIVcc,
  author =       "Anonymous",
  title =        "Cover Image, Volume 37, Issue 32",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "32",
  pages =        "i--i",
  day =          "15",
  month =        dec,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24663",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 17 09:16:25 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2016:IIu,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "32",
  pages =        "2743--2747",
  day =          "15",
  month =        dec,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24117",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 17 09:16:25 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Mohamed:2016:ESF,
  author =       "Noor Asidah Mohamed and Richard T. Bradshaw and
                 Jonathan W. Essex",
  title =        "Evaluation of solvation free energies for small
                 molecules with the {AMOEBA} polarizable force field",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "32",
  pages =        "2749--2758",
  day =          "15",
  month =        dec,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24500",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 17 09:16:25 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Maekawa:2016:RIO,
  author =       "Shintaro Maekawa and Krzysztof Moorthi and Yasuteru
                 Shigeta",
  title =        "Refractive indices of organo-metallic and -metalloid
                 compounds: a long-range corrected {DFT} study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "32",
  pages =        "2759--2769",
  day =          "15",
  month =        dec,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24501",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 17 09:16:25 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Gresh:2016:CZM,
  author =       "Nohad Gresh and David Perahia and Benoit de Courcy and
                 Johanna Foret and C{\'e}line Roux and Lea El-Khoury and
                 Jean-Philip Piquemal and Laurent Salmon",
  title =        "Complexes of a {Zn}-metalloenzyme binding site with
                 hydroxamate-containing ligands. {A} case for detailed
                 benchmarkings of polarizable molecular mechanics\slash
                 dynamics potentials when the experimental binding
                 structure is unknown",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "32",
  pages =        "2770--2782",
  day =          "15",
  month =        dec,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24503",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 17 09:16:25 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Cukrowski:2016:SCT,
  author =       "Ignacy Cukrowski and Filip Sagan and Mariusz Pawe{\l}
                 Mitoraj",
  title =        "On the Stability of Cis- and Trans-2-Butene Isomers.
                 {An} Insight Based on the {FAMSEC}, {IQA}, and
                 {ETS-NOCV} Schemes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "32",
  pages =        "2783--2798",
  day =          "15",
  month =        dec,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24504",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 17 09:16:25 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Salehzadeh:2016:NEC,
  author =       "Sadegh Salehzadeh and Farahnaz Maleki",
  title =        "New equation for calculating total interaction energy
                 in one noncyclic {ABC} triad and new insights into
                 cooperativity of noncovalent bonds",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "32",
  pages =        "2799--2807",
  day =          "15",
  month =        dec,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24505",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 17 09:16:25 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Lee:2016:PGA,
  author =       "Youhan Lee and Roberta Poloni and Jihan Kim",
  title =        "Probing gas adsorption in {MOFs} using an efficient ab
                 initio {Widom} insertion {Monte Carlo} method",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "32",
  pages =        "2808--2815",
  day =          "15",
  month =        dec,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24506",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 17 09:16:25 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Fraenkel:2016:ECI,
  author =       "Dan Fraenkel",
  title =        "Erratum: Corrigendum: Ion strength limit of computed
                 excess functions based on the linearized
                 {Poisson--Boltzmann} equation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "37",
  number =       "32",
  pages =        "2816--2816",
  day =          "15",
  month =        dec,
  year =         "2016",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24302",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 17 09:16:25 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  note =         "See \cite{Fraenkel:2015:ISL}.",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2017:CIVa,
  author =       "Anonymous",
  title =        "Cover Image, Volume 38, Issue 1",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "1",
  pages =        "i--i",
  day =          "05",
  month =        jan,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24675",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 17 09:16:26 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2017:IIa,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "1",
  pages =        "1--5",
  day =          "05",
  month =        jan,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24596",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 17 09:16:26 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Nakai:2017:EPS,
  author =       "Hiromi Nakai and Takeshi Yoshikawa and Yutaro Nonaka",
  title =        "Efficient pole-search algorithm for dynamic
                 polarizability: Toward alternative excited-state
                 calculation for large systems",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "1",
  pages =        "7--14",
  day =          "05",
  month =        jan,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24507",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 17 09:16:26 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Wuttke:2017:VDI,
  author =       "Axel Wuttke and Ricardo A. Mata",
  title =        "Visualizing dispersion interactions through the use of
                 local orbital spaces",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "1",
  pages =        "15--23",
  day =          "05",
  month =        jan,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24508",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 17 09:16:26 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Nguyen:2017:ISA,
  author =       "Duc D. Nguyen and Guo-Wei Wei",
  title =        "The impact of surface area, volume, curvature, and
                 {Lennard-Jones} potential to solvation modeling",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "1",
  pages =        "24--36",
  day =          "05",
  month =        jan,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24512",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 17 09:16:26 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Koput:2017:IPEa,
  author =       "Jacek Koput",
  title =        "Ab initio potential energy surface and
                 vibration-rotation energy levels of beryllium
                 monohydroxide",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "1",
  pages =        "37--43",
  day =          "05",
  month =        jan,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24515",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 17 09:16:26 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Munoz-Castro:2017:EBE,
  author =       "Alvaro Mu{\~n}oz-Castro and R. Bruce King",
  title =        "Evaluation of bonding, electron affinity, and optical
                 properties of {M@C$_{28}$ (M = Zr, Hf, Th, and U)}:
                 Role of $d$- and $f$-orbitals in endohedral fullerenes
                 from relativistic {DFT} calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "1",
  pages =        "44--50",
  day =          "05",
  month =        jan,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24518",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 17 09:16:26 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Dohm:2017:SNU,
  author =       "Sebastian Dohm and Eckhard Spohr and Martin Korth",
  title =        "Software News and Updates: Developing adaptive
                 {QM\slash MM} computer simulations for
                 electrochemistry",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "1",
  pages =        "51--58",
  day =          "05",
  month =        jan,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24513",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Thu Nov 17 09:16:26 MST 2016",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2017:CIVb,
  author =       "Anonymous",
  title =        "Cover Image, Volume 38, Issue 2",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "2",
  pages =        "i--i",
  day =          "15",
  month =        jan,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24532",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 20 11:51:03 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2017:IIb,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "2",
  pages =        "59--63",
  day =          "15",
  month =        jan,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24533",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 20 11:51:03 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Sharma:2017:UPP,
  author =       "Ity Sharma and George A. Kaminski",
  title =        "Using polarizable {POSSIM} force field and
                 fuzzy-border continuum solvent model to calculate
                 {pK$_a$} shifts of protein residues",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "2",
  pages =        "65--80",
  day =          "15",
  month =        jan,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24519",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 20 11:51:03 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anderson:2017:RSZ,
  author =       "James S. M. Anderson and Juan I. Rodr{\'\i}guez and
                 Paul W. Ayers and Andreas W. G{\"o}tz",
  title =        "Relativistic {(SR-ZORA)} quantum theory of atoms in
                 molecules properties",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "2",
  pages =        "81--86",
  day =          "15",
  month =        jan,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24520",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 20 11:51:03 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Benassi:2017:BDF,
  author =       "Enrico Benassi",
  title =        "Benchmarking of density functionals for a soft but
                 accurate prediction and assignment of {$^1$H} and
                 {$^{13}$C} {NMR} chemical shifts in organic and
                 biological molecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "2",
  pages =        "87--92",
  day =          "15",
  month =        jan,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24521",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 20 11:51:03 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Kirkpatrick:2017:ECI,
  author =       "Charles C. Kirkpatrick and John N. Truong and Bruce A.
                 Kowert",
  title =        "$d$-electron count, ion-pairing and diagonal twist
                 angles in metallo-bis(dithiolene) complexes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "2",
  pages =        "93--100",
  day =          "15",
  month =        jan,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24524",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 20 11:51:03 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Sumiya:2017:FRC,
  author =       "Yosuke Sumiya and Tetsuya Taketsugu and Satoshi
                 Maeda",
  title =        "Full rate constant matrix contraction method for
                 obtaining branching ratio of unimolecular
                 decomposition",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "2",
  pages =        "101--109",
  day =          "15",
  month =        jan,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24526",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 20 11:51:03 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Walters:2017:DDD,
  author =       "Peter L. Walters and Thomas C. Allen and Nancy Makri",
  title =        "Direct determination of discrete harmonic bath
                 parameters from molecular dynamics simulations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "2",
  pages =        "110--115",
  day =          "15",
  month =        jan,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24527",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 20 11:51:03 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Ehlert:2017:QBS,
  author =       "Christopher Ehlert and Tillmann Klamroth",
  title =        "The quest for best suited references for configuration
                 interaction singles calculations of core excited
                 states",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "2",
  pages =        "116--126",
  day =          "15",
  month =        jan,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24531",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 20 11:51:03 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2017:CIVc,
  author =       "Anonymous",
  title =        "Cover Image, Volume 38, Issue 3",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "3",
  pages =        "i--i",
  day =          "30",
  month =        jan,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24698",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 20 11:51:03 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2017:IIc,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "3",
  pages =        "127--131",
  day =          "30",
  month =        jan,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24600",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 20 11:51:03 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Belzunces:2017:TSA,
  author =       "Bastien Belzunces and Sophie Hoyau and Magali Benoit
                 and Nathalie Tarrat and Fabienne Bessac",
  title =        "Theoretical study of the atrazine pesticide
                 interaction with pyrophyllite and
                 {Ca$^{2+}$}-montmorillonite clay surfaces",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "3",
  pages =        "133--143",
  day =          "30",
  month =        jan,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24530",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 20 11:51:03 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Gan:2017:CCB,
  author =       "Li-Hua Gan and Rui Wu and Jian-Lei Tian and Joseph
                 Clarke and Christopher Gibson and Patrick W. Fowler",
  title =        "From {C$_{58}$} to {C$_{62}$} and back: Stability,
                 structural similarity, and ring current",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "3",
  pages =        "144--151",
  day =          "30",
  month =        jan,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24661",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 20 11:51:03 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Liu:2017:APL,
  author =       "Song Liu and Lizhe Zhu and Fu Kit Sheong and Wei Wang
                 and Xuhui Huang",
  title =        "Adaptive partitioning by local density-peaks: an
                 efficient density-based clustering algorithm for
                 analyzing molecular dynamics trajectories",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "3",
  pages =        "152--160",
  day =          "30",
  month =        jan,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24664",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 20 11:51:03 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Cvitkovic:2017:DME,
  author =       "John P. Cvitkovic and George A. Kaminski",
  title =        "Developing multisite empirical force field models for
                 {Pt(II)} and cisplatin",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "3",
  pages =        "161--168",
  day =          "30",
  month =        jan,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24665",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 20 11:51:03 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Wang:2017:ISD,
  author =       "Cheng Wang and Yingkai Zhang",
  title =        "Improving scoring-docking-screening powers of
                 protein--ligand scoring functions using random forest",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "3",
  pages =        "169--177",
  day =          "30",
  month =        jan,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24667",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 20 11:51:03 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Carvalho-Silva:2017:DTS,
  author =       "Valter H. Carvalho-Silva and Vincenzo Aquilanti and
                 Heibbe C. B. de Oliveira and Kleber C. Mundim",
  title =        "Deformed transition-state theory: Deviation from
                 {Arrhenius} behavior and application to bimolecular
                 hydrogen transfer reaction rates in the tunneling
                 regime",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "3",
  pages =        "178--188",
  day =          "30",
  month =        jan,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24529",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 20 11:51:03 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2017:CIVd,
  author =       "Anonymous",
  title =        "Cover Image, Volume 38, Issue 4",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "4",
  pages =        "i--i",
  day =          "5",
  month =        feb,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24710",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 20 11:51:03 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2017:IId,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "4",
  pages =        "189--193",
  day =          "5",
  month =        feb,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24536",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 20 11:51:03 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Ghasemi:2017:RDS,
  author =       "Fahimeh Ghasemi and Afshin Fassihi and Horacio
                 P{\'e}rez-S{\'a}nchez and Alireza Mehri Dehnavi",
  title =        "The role of different sampling methods in improving
                 biological activity prediction using deep belief
                 network",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "4",
  pages =        "195--203",
  day =          "5",
  month =        feb,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24671",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 20 11:51:03 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Pilme:2017:ELF,
  author =       "Julien Pilm{\'e}",
  title =        "Electron localization function from density
                 components",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "4",
  pages =        "204--210",
  day =          "5",
  month =        feb,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24672",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 20 11:51:03 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Kajiwara:2017:ITM,
  author =       "Yuta Kajiwara and Satoshi Yasuda and Yuuki Takamuku
                 and Takeshi Murata and Masahiro Kinoshita",
  title =        "Identification of thermostabilizing mutations for a
                 membrane protein whose three-dimensional structure is
                 unknown",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "4",
  pages =        "211--223",
  day =          "5",
  month =        feb,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24673",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 20 11:51:03 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Cardona-Serra:2017:IDI,
  author =       "Salvador Cardona-Serra and Stefano Sanvito",
  title =        "Influence of the dipolar interactions on the relative
                 stability in spin crossover systems",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "4",
  pages =        "224--227",
  day =          "5",
  month =        feb,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24676",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 20 11:51:03 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Bykov:2017:GED,
  author =       "Dmytro Bykov and Thomas Kjaergaard",
  title =        "The {GPU}-enabled divide-expand-consolidate {RI-MP2}
                 method {(DEC-RI-MP2)}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "4",
  pages =        "228--237",
  day =          "5",
  month =        feb,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24678",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 20 11:51:03 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Schluns:2017:SNU,
  author =       "Danny Schl{\"u}ns and Mirko Franchini and Andreas W.
                 G{\"o}tz and Johannes Neugebauer and Christoph R. Jacob
                 and Lucas Visscher",
  title =        "Software News and Updates: Analytical gradients for
                 subsystem density functional theory within the
                 {Slater}-function-based {Amsterdam} density functional
                 program",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "4",
  pages =        "238--249",
  day =          "5",
  month =        feb,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24670",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 20 11:51:03 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2017:CIVe,
  author =       "Anonymous",
  title =        "Cover Image, Volume 38, Issue 5",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "5",
  pages =        "i--i",
  day =          "15",
  month =        feb,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24722",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 20 11:51:04 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2017:IIe,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "5",
  pages =        "251--255",
  day =          "15",
  month =        feb,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24604",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 20 11:51:04 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Erba:2017:NRE,
  author =       "Alessandro Erba and Dominique Caglioti and Claudio
                 Marcelo Zicovich-Wilson and Roberto Dovesi",
  title =        "Nuclear-relaxed elastic and piezoelectric constants of
                 materials: Computational aspects of two
                 quantum-mechanical approaches",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "5",
  pages =        "257--264",
  day =          "15",
  month =        feb,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24687",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 20 11:51:04 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Passler:2017:CLM,
  author =       "Peter P. Passler and Thomas S. Hofer",
  title =        "Conserving the linear momentum in stochastic dynamics:
                 Dissipative particle dynamics as a general strategy to
                 achieve local thermostatization in molecular dynamics
                 simulations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "5",
  pages =        "265--275",
  day =          "15",
  month =        feb,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24677",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 20 11:51:04 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Labonte:2017:RCM,
  author =       "Jason W. Labonte and Jared Adolf-Bryfogle and William
                 R. Schief and Jeffrey J. Gray",
  title =        "Residue-centric modeling and design of saccharide and
                 glycoconjugate structures",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "5",
  pages =        "276--287",
  day =          "15",
  month =        feb,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24679",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 20 11:51:04 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Szczepaniak:2017:ARB,
  author =       "Marek Szczepaniak and Jerzy Moc",
  title =        "Anomerization reaction of bare and microhydrated
                 $d$-erythrose via explicitly correlated coupled cluster
                 approach. {Two} water molecules are optimal",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "5",
  pages =        "288--303",
  day =          "15",
  month =        feb,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24680",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 20 11:51:04 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Zhan:2017:ASE,
  author =       "Xiaoling Zhan and Hu Shi and Hongguang Liu and Jin
                 Yong Lee",
  title =        "Applying strong external electric field to
                 thiophene-based oligomers: a promising approach to
                 upgrade semiconducting performance",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "5",
  pages =        "304--311",
  day =          "15",
  month =        feb,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24684",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 20 11:51:04 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2017:CIVf,
  author =       "Anonymous",
  title =        "Cover Image, Volume 38, Issue 6",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "6",
  pages =        "i--i",
  day =          "5",
  month =        mar,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24726",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 20 11:51:04 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2017:IIf,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "6",
  pages =        "313--317",
  day =          "5",
  month =        mar,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24540",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 20 11:51:04 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Pagliai:2017:EAS,
  author =       "Marco Pagliai and Giordano Mancini and Ivan Carnimeo
                 and Nicola {De Mitri} and Vincenzo Barone",
  title =        "Electronic absorption spectra of pyridine and nicotine
                 in aqueous solution with a combined molecular dynamics
                 and polarizable {QM\slash MM} approach",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "6",
  pages =        "319--335",
  day =          "5",
  month =        mar,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24683",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 20 11:51:04 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Fletcher:2017:TAA,
  author =       "Timothy L. Fletcher and Paul L. A. Popelier",
  title =        "Toward amino acid typing for proteins in {FFLUX}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "6",
  pages =        "336--345",
  day =          "5",
  month =        mar,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24686",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 20 11:51:04 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Jorge:2017:PHSa,
  author =       "Miguel Jorge and Nuno M. Garrido and Carlos J. V.
                 Sim{\~o}es and C{\^a}ndida G. Silva and Rui M. M.
                 Brito",
  title =        "Predicting hydrophobic solvation by molecular
                 simulation: 1. {Testing} united-atom alkane models",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "6",
  pages =        "346--358",
  day =          "5",
  month =        mar,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24690",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 20 11:51:04 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Jorge:2017:PHSb,
  author =       "Miguel Jorge",
  title =        "Predicting hydrophobic solvation by molecular
                 simulation: 2. {New} united-atom model for alkanes,
                 alkenes, and alkynes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "6",
  pages =        "359--369",
  day =          "5",
  month =        mar,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24689",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 20 11:51:04 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Karton:2017:HRD,
  author =       "Amir Karton",
  title =        "How reliable is {DFT} in predicting relative energies
                 of polycyclic aromatic hydrocarbon isomers?
                 {Comparison} of functionals from different rungs of
                 {Jacob}'s ladder",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "6",
  pages =        "370--382",
  day =          "5",
  month =        mar,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24669",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 20 11:51:04 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Krause:2017:SNU,
  author =       "Katharina Krause and Wim Klopper",
  title =        "Software News and Updates: Implementation of the
                 {Bethe--Salpeter} equation in the {TURBOMOLE} program",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "6",
  pages =        "383--388",
  day =          "5",
  month =        mar,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24688",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 20 11:51:04 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Heimbach:2017:SNU,
  author =       "Ingo Heimbach and Florian Rhiem and Fabian Beule and
                 David Knodt and Josef Heinen and Robert O. Jones",
  title =        "Software News and Updates: {pyMolDyn}: Identification,
                 structure, and properties of cavities\slash vacancies
                 in condensed matter and molecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "6",
  pages =        "389--394",
  day =          "5",
  month =        mar,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24697",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 20 11:51:04 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2017:CIVg,
  author =       "Anonymous",
  title =        "Cover Image, Volume 38, Issue 7",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "7",
  pages =        "i--i",
  day =          "15",
  month =        mar,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24747",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 20 11:51:04 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2017:IIg,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "7",
  pages =        "395--399",
  day =          "15",
  month =        mar,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24608",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 20 11:51:04 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Davydova:2017:CBA,
  author =       "Elena I. Davydova and Anna S. Lisovenko and Alexey Y.
                 Timoshkin",
  title =        "Complex beryllium amidoboranes: Structures, stability,
                 and evaluation of their potential as hydrogen storage
                 materials",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "7",
  pages =        "401--405",
  day =          "15",
  month =        mar,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24681",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 20 11:51:04 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Nishimoto:2017:TBE,
  author =       "Yoshio Nishimoto and Dmitri G. Fedorov",
  title =        "Three-body expansion of the fragment molecular orbital
                 method combined with density-functional tight-binding",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "7",
  pages =        "406--418",
  day =          "15",
  month =        mar,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24693",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 20 11:51:04 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Oliver:2017:SSI,
  author =       "Antoni Oliver and Christopher A. Hunter and Rafel
                 Prohens and Josep L. Rossell{\'o}",
  title =        "A surface site interaction point methodology for
                 macromolecules and huge molecular databases",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "7",
  pages =        "419--426",
  day =          "15",
  month =        mar,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24695",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 20 11:51:04 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Rubesova:2017:EML,
  author =       "Martina Rube{\v{s}}ov{\'a} and Veronika
                 Jur{\'a}skov{\'a} and Petr Slav{\'\i}{\v{c}}ek",
  title =        "Efficient modeling of liquid phase photoemission
                 spectra and reorganization energies: Difficult case of
                 multiply charged anions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "7",
  pages =        "427--437",
  day =          "15",
  month =        mar,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24696",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 20 11:51:04 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Yuan:2017:MID,
  author =       "Haiyan Yuan and Jingping Zhang",
  title =        "Mechanistic insights on {DBU} catalyzed $ \beta
                 $-amination of {NBS} to chalcone driving by water:
                 Multiple roles of water",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "7",
  pages =        "438--445",
  day =          "15",
  month =        mar,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24700",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 20 11:51:04 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Liu:2017:SNU,
  author =       "Beibei Liu and Bao Wang and Rundong Zhao and Yiying
                 Tong and Guo-Wei Wei",
  title =        "Software News and Updates: {ESES}: Software for
                 {Eulerian} solvent excluded surface",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "7",
  pages =        "446--466",
  day =          "15",
  month =        mar,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24682",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 20 11:51:04 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Valdebenito-Maturana:2017:SNU,
  author =       "Braulio Valdebenito-Maturana and Jose Antonio
                 Reyes-Suarez and Jaime Henriquez and David S. Holmes
                 and Raquel Quatrini and Ehmke Pohl and Mauricio
                 Arenas-Salinas",
  title =        "Software News and Updates: {Mutantelec}: An In Silico
                 mutation simulation platform for comparative
                 electrostatic potential profiling of proteins",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "7",
  pages =        "467--474",
  day =          "15",
  month =        mar,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24712",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 20 11:51:04 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2017:CIVh,
  author =       "Anonymous",
  title =        "Cover Image, Volume 38, Issue 8",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "8",
  pages =        "i--i",
  day =          "30",
  month =        mar,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24753",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 20 11:51:05 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2017:IIh,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "8",
  pages =        "475--479",
  day =          "30",
  month =        mar,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24544",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 20 11:51:05 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Pino-Rios:2017:PSE,
  author =       "Ricardo Pino-Rios and Osvaldo Ya{\~n}ez and Diego
                 Inostroza and Lina Ruiz and Carlos Cardenas and
                 Patricio Fuentealba and William Tiznado",
  title =        "Proposal of a simple and effective local reactivity
                 descriptor through a topological analysis of an
                 orbital-weighted {Fukui} function",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "8",
  pages =        "481--488",
  day =          "30",
  month =        mar,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24699",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 20 11:51:05 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Katouda:2017:MOH,
  author =       "Michio Katouda and Takahito Nakajima",
  title =        "{MPI\slash OpenMP} hybrid parallel algorithm for
                 resolution of identity second-order
                 {M{\o}ller--Plesset} perturbation calculation of
                 analytical energy gradient for massively parallel
                 multicore supercomputers",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "8",
  pages =        "489--507",
  day =          "30",
  month =        mar,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24701",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 20 11:51:05 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 https://www.math.utah.edu/pub/tex/bib/pvm.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Visscher:2017:SAC,
  author =       "Koen M. Visscher and C. Ruben Vosmeer and Rosa A.
                 Luirink and Daan P. Geerke",
  title =        "A systematic approach to calibrate a transferable
                 polarizable force field parameter set for primary
                 alcohols",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "8",
  pages =        "508--517",
  day =          "30",
  month =        mar,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24702",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 20 11:51:05 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Bellafont:2017:PCL,
  author =       "No{\`e}lia Pueyo Bellafont and Francesc Vi{\~n}es and
                 Wolfgang Hieringer and Francesc Illas",
  title =        "Predicting core level binding energies shifts:
                 Suitability of the projector augmented wave approach as
                 implemented in {VASP}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "8",
  pages =        "518--522",
  day =          "30",
  month =        mar,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24704",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 20 11:51:05 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Vines:2017:ESS,
  author =       "Francesc Vi{\~n}es and Francesc Illas",
  title =        "Electronic structure of stoichiometric and reduced
                 {ZnO} from periodic relativistic all electron hybrid
                 density functional calculations using numeric
                 atom-centered orbitals",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "8",
  pages =        "523--529",
  day =          "30",
  month =        mar,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24705",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 20 11:51:05 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Lage-Estebanez:2017:RER,
  author =       "Isabel Lage-Estebanez and Lourdes del Olmo and Rafael
                 L{\'o}pez and Jos{\'e} Manuel Garc{\'\i}a de la Vega",
  title =        "The role of errors related to {DFT} methods in
                 calculations involving ion pairs of ionic liquids",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "8",
  pages =        "530--540",
  day =          "30",
  month =        mar,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24707",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 20 11:51:05 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Xie:2017:SNU,
  author =       "Yang Xie and Jinyong Ying and Dexuan Xie",
  title =        "Software News and Updates: {SMPBS}: {Web} server for
                 computing biomolecular electrostatics using finite
                 element solvers of size modified {Poisson--Boltzmann}
                 equation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "8",
  pages =        "541--552",
  day =          "30",
  month =        mar,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24703",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 20 11:51:05 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Sieradzan:2017:SNU,
  author =       "Adam K. Sieradzan and Rafa{\l} Jakubowski",
  title =        "Software News and Updates: Introduction of steered
                 molecular dynamics into {UNRES} coarse-grained
                 simulations package",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "8",
  pages =        "553--562",
  day =          "30",
  month =        mar,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24685",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 20 11:51:05 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2017:CIVi,
  author =       "Anonymous",
  title =        "Cover Image, Volume 38, Issue 9",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "9",
  pages =        "i--i",
  day =          "5",
  month =        apr,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24771",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 20 11:51:05 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2017:IIi,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "9",
  pages =        "563--567",
  day =          "5",
  month =        apr,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24612",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 20 11:51:05 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Hu:2017:PES,
  author =       "Zhubin Hu and Bin Zhou and Zhenrong Sun and Haitao
                 Sun",
  title =        "Prediction of excited-state properties of oligoacene
                 crystals using polarizable continuum model-tuned
                 range-separated hybrid functional approach",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "9",
  pages =        "569--575",
  day =          "5",
  month =        apr,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24736",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 20 11:51:05 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{vonRudorff:2017:CSP,
  author =       "Guido F. von Rudorff and Tobias Watermann and
                 Xiang-Yang Guo and Daniel Sebastiani",
  title =        "Conformational Space of a Polyphilic Molecule with a
                 Fluorophilic Side Chain Integrated in a {DPPC}
                 Bilayer",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "9",
  pages =        "576--583",
  day =          "5",
  month =        apr,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24711",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 20 11:51:05 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Li:2017:DTE,
  author =       "Lin Li and Arghya Chakravorty and Emil Alexov",
  title =        "{DelPhiForce}, a tool for electrostatic force
                 calculations: Applications to macromolecular binding",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "9",
  pages =        "584--593",
  day =          "5",
  month =        apr,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24715",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 20 11:51:05 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Wang:2017:ARS,
  author =       "Chao Wang and Yizhong Yuan and Xiaohui Tian",
  title =        "Assessment of range-separated exchange functionals and
                 nonempirical functional tuning for calculating the
                 static second hyperpolarizabilities of
                 streptocyanines",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "9",
  pages =        "594--600",
  day =          "5",
  month =        apr,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24716",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 20 11:51:05 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Witzke:2017:APP,
  author =       "Sarah Witzke and Nanna Holmgaard List and J{\'o}gvan
                 Magnus Haugaard Olsen and Casper Steinmann and Michael
                 Petersen and Maarten T. P. Beerepoot and Jacob
                 Kongsted",
  title =        "An averaged polarizable potential for multiscale
                 modeling in phospholipid membranes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "9",
  pages =        "601--611",
  day =          "5",
  month =        apr,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24718",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 20 11:51:05 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Gao:2017:TSC,
  author =       "Jingyuan Gao and Wenliang Li and Jingping Zhang",
  title =        "Theoretical simulation of {CO$_2$} capture in organic
                 cage impregnated with polyoxometalates",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "9",
  pages =        "612--619",
  day =          "5",
  month =        apr,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24721",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 20 11:51:05 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Esser:2017:AFP,
  author =       "Marc Esser and Stefan Maintz and Richard Dronskowski",
  title =        "Automated first-principles mapping for phase-change
                 materials",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "9",
  pages =        "620--628",
  day =          "5",
  month =        apr,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24724",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 20 11:51:05 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Lesch:2017:SNU,
  author =       "Volker Lesch and Diddo Diddens and Carlos E. S.
                 Bernardes and Benjamin Golub and Alain Dequidt and
                 Veronika Zeindlhofer and Marcello Sega and Christian
                 Schr{\"o}der",
  title =        "Software News and Updates: {ForConX}: a forcefield
                 conversion tool based on {XML}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "9",
  pages =        "629--638",
  day =          "5",
  month =        apr,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24708",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Feb 20 11:51:05 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2017:CIVj,
  author =       "Anonymous",
  title =        "Cover Image, Volume 38, Issue 10",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "10",
  pages =        "i--i",
  day =          "15",
  month =        apr,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24773",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 31 06:48:51 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2017:IIj,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "10",
  pages =        "639--644",
  day =          "15",
  month =        apr,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24548",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 31 06:48:51 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Jafari:2017:RER,
  author =       "Mina Jafari and Paul M. Zimmerman",
  title =        "Reliable and efficient reaction path and transition
                 state finding for surface reactions with the growing
                 string method",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "10",
  pages =        "645--658",
  day =          "15",
  month =        apr,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24720",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 31 06:48:51 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Martins-Costa:2017:RMN,
  author =       "Marilia T. C. Martins-Costa and Manuel F.
                 Ruiz-L{\'o}pez",
  title =        "Reaching multi-nanosecond timescales in combined
                 {QM\slash MM} molecular dynamics simulations through
                 parallel horsetail sampling",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "10",
  pages =        "659--668",
  day =          "15",
  month =        apr,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24723",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 31 06:48:51 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Ohno:2017:GEI,
  author =       "Koichi Ohno and Naoki Kishimoto and Takeaki Iwamoto
                 and Hiroko Satoh",
  title =        "Global exploration of isomers and isomerization
                 channels on the quantum chemical potential energy
                 surface of {H$_3$CNO$_3$}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "10",
  pages =        "669--687",
  day =          "15",
  month =        apr,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24732",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 31 06:48:51 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Miriyala:2017:DNC,
  author =       "Vijay Madhav Miriyala and Jan {\v{R}}ez{\'a}{\v{c}}",
  title =        "Description of non-covalent interactions in {SCC-DFTB}
                 methods",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "10",
  pages =        "688--697",
  day =          "15",
  month =        apr,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24725",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 31 06:48:51 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Partovi-Azar:2017:TDD,
  author =       "Pouya Partovi-Azar and Payam Kaghazchi",
  title =        "Time-dependent density functional theory study on
                 direction-dependent electron and hole transfer
                 processes in molecular systems",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "10",
  pages =        "698--703",
  day =          "15",
  month =        apr,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24730",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 31 06:48:51 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Andoh:2017:EAP,
  author =       "Yoshimichi Andoh and Noriyuki Yoshii and Atsushi
                 Yamada and Susumu Okazaki",
  title =        "Evaluation of atomic pressure in the multiple
                 time-step integration algorithm",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "10",
  pages =        "704--713",
  day =          "15",
  month =        apr,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24731",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 31 06:48:51 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Margreitter:2017:UPC,
  author =       "Christian Margreitter and Maria M. Reif and Chris
                 Oostenbrink",
  title =        "Update on phosphate and charged post-translationally
                 modified amino acid parameters in the {GROMOS} force
                 field",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "10",
  pages =        "714--720",
  day =          "15",
  month =        apr,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24733",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 31 06:48:51 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Yu:2017:PDS,
  author =       "Xiaojuan Yu and Hua Hou and Baoshan Wang",
  title =        "Prediction on dielectric strength and boiling point of
                 gaseous molecules for replacement of {SF$_6$}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "10",
  pages =        "721--729",
  day =          "15",
  month =        apr,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24741",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 31 06:48:51 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Yuan:2017:VWH,
  author =       "Kun Yuan and Rui-Sheng Zhao and Jia-Jia Zheng and Hong
                 Zheng and Shigeru Nagase and Sheng-Dun Zhao and Yan-Zhi
                 Liu and Xiang Zhao",
  title =        "{Van der Waals} heterogeneous layer-layer carbon
                 nanostructures involving {$ \pi \cdots $H-C-C-H$ \cdots
                 \pi \cdots $H-C-C-H} stacking based on graphene and
                 graphane sheets",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "10",
  pages =        "730--739",
  day =          "15",
  month =        apr,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24743",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 31 06:48:51 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Zhang:2017:EGD,
  author =       "Baofeng Zhang and Denise Kilburg and Peter Eastman and
                 Vijay S. Pande and Emilio Gallicchio",
  title =        "Efficient {Gaussian} density formulation of volume and
                 surface areas of macromolecules on graphical processing
                 units",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "10",
  pages =        "740--752",
  day =          "15",
  month =        apr,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24745",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 31 06:48:51 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Bernardes:2017:SNU,
  author =       "Carlos E. S. Bernardes",
  title =        "Software News and Updates: {AGGREGATES}: Finding
                 structures in simulation results of solutions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "10",
  pages =        "753--765",
  day =          "15",
  month =        apr,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24735",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 31 06:48:51 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2017:CIVk,
  author =       "Anonymous",
  title =        "Cover Image, Volume 38, Issue 11",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "11",
  pages =        "i--i",
  day =          "30",
  month =        apr,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24778",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 31 06:48:51 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2017:IIk,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "11",
  pages =        "767--771",
  day =          "30",
  month =        apr,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24616",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 31 06:48:51 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Yourdkhani:2017:RPN,
  author =       "Sirous Yourdkhani and Miros{\l}aw Jab{\l}o{\'n}ski",
  title =        "Revealing the physical nature and the strength of
                 charge-inverted hydrogen bonds by {SAPT(DFT)}, {MP2},
                 {SCS-MP2}, {MP2C}, and {CCSD(T)} methods",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "11",
  pages =        "773--780",
  day =          "30",
  month =        apr,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24739",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 31 06:48:51 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Vines:2017:SSE,
  author =       "Francesc Vi{\~n}es and Oriol Lamiel-Garc{\'\i}a and
                 Kyoung Chul Ko and Jin Yong Lee and Francesc Illas",
  title =        "Systematic study of the effect of {HSE} functional
                 internal parameters on the electronic structure and
                 band gap of a representative set of metal oxides",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "11",
  pages =        "781--789",
  day =          "30",
  month =        apr,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24744",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 31 06:48:51 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Harada:2017:CFP,
  author =       "Ryuhei Harada and Yu Takano and Yasuteru Shigeta",
  title =        "Common folding processes of mini-proteins: Partial
                 formations of secondary structures initiate the
                 immediate protein folding",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "11",
  pages =        "790--797",
  day =          "30",
  month =        apr,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24748",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 31 06:48:51 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Zhou:2017:BHH,
  author =       "Xiaojun Zhou and Fan Wang",
  title =        "Barrier heights of hydrogen-transfer reactions with
                 diffusion quantum {Monte Carlo} method",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "11",
  pages =        "798--806",
  day =          "30",
  month =        apr,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24750",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 31 06:48:51 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Vega-Vega:2017:MMC,
  author =       "{\'A}lvaro Vega-Vega and Carmen Barrientos and Antonio
                 Largo",
  title =        "Metallic monoboronyl compounds: {Prediction} of their
                 structure and comparison with the cyanide analogues",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "11",
  pages =        "807--815",
  day =          "30",
  month =        apr,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24752",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 31 06:48:51 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Francisco:2017:MAI,
  author =       "Evelio Francisco and Daniel Men{\'e}ndez Crespo and
                 Aurora Costales and {\'A}ngel Mart{\'\i}n Pend{\'a}s",
  title =        "A multipolar approach to the interatomic covalent
                 interaction energy",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "11",
  pages =        "816--829",
  day =          "30",
  month =        apr,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24758",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 31 06:48:51 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Fought:2017:STE,
  author =       "Ellie L. Fought and Vaibhav Sundriyal and Masha
                 Sosonkina and Theresa L. Windus",
  title =        "Saving time and energy with oversubscription and
                 semi-direct {M{\o}ller--Plesset} second order
                 perturbation methods",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "11",
  pages =        "830--841",
  day =          "30",
  month =        apr,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24756",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 31 06:48:51 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Kaliman:2017:SNU,
  author =       "Ilya A. Kaliman and Anna I. Krylov",
  title =        "Software News and Updates: New algorithm for tensor
                 contractions on multi-core {CPUs}, {GPUs}, and
                 accelerators enables {CCSD} and {EOM-CCSD} calculations
                 with over 1000 basis functions on a single compute
                 node",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "11",
  pages =        "842--853",
  day =          "30",
  month =        apr,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24713",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 31 06:48:51 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2017:CIVl,
  author =       "Anonymous",
  title =        "Cover Image, Volume 38, Issue 12",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "12",
  pages =        "i--i",
  day =          "5",
  month =        may,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24787",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 31 06:48:52 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2017:IIl,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "12",
  pages =        "855--859",
  day =          "5",
  month =        may,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24552",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 31 06:48:52 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Gross:2017:MAI,
  author =       "Lynn Gro{\ss} and Marc Philipp Bahlke and Torben
                 Steenbock and Christian Klinke and Carmen Herrmann",
  title =        "Modeling adsorbate-induced property changes of carbon
                 nanotubes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "12",
  pages =        "861--868",
  day =          "5",
  month =        may,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24760",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 31 06:48:52 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Dasgupta:2017:SGH,
  author =       "Saswata Dasgupta and John M. Herbert",
  title =        "Standard grids for high-precision integration of
                 modern density functionals: {SG-2} and {SG-3}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "12",
  pages =        "869--882",
  day =          "5",
  month =        may,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24761",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 31 06:48:52 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Orenha:2017:HCM,
  author =       "Renato Pereira Orenha and R{\'e}gis Tadeu Santiago and
                 Roberto Luiz Andrade Haiduke and S{\'e}rgio Emanuel
                 Galembeck",
  title =        "How computational methods and relativistic effects
                 influence the study of chemical reactions involving
                 {Ru--NO} complexes?",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "12",
  pages =        "883--891",
  day =          "5",
  month =        may,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24762",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 31 06:48:52 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Koput:2017:IPEb,
  author =       "Jacek Koput",
  title =        "Ab initio potential energy surface and
                 vibration-rotation energy levels of sulfur dioxide",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "12",
  pages =        "892--900",
  day =          "5",
  month =        may,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24765",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 31 06:48:52 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Surakhot:2017:TRR,
  author =       "Yaowarat Surakhot and Viktor Laszlo and Chirawat
                 Chitpakdee and Vinich Promarak and Taweesak Sudyoadsuk
                 and Nawee Kungwan and Tim Kowalczyk and Stephan Irle
                 and Siriporn Jungsuttiwong",
  title =        "Theoretical rationalization for reduced charge
                 recombination in bulky carbazole-based sensitizers in
                 solar cells",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "12",
  pages =        "901--909",
  day =          "5",
  month =        may,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24751",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 31 06:48:52 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Matsuzaki:2017:OCS,
  author =       "Rei Matsuzaki and Satoshi Yabushita",
  title =        "Optimization of complex {Slater}-type functions with
                 analytic derivative methods for describing
                 photoionization differential cross sections",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "12",
  pages =        "910--925",
  day =          "5",
  month =        may,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24766",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 31 06:48:52 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Raskovalov:2017:SNU,
  author =       "Anton Raskovalov",
  title =        "Software News and Updates: a new extension of
                 classical molecular dynamics: an electron transfer
                 algorithm",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "12",
  pages =        "926--932",
  day =          "5",
  month =        may,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24755",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 31 06:48:52 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Hogan:2017:ECC,
  author =       "Simon W. L. Hogan and Tanja van Mourik",
  title =        "Erratum: Corrigendum: {Competition between Hydrogen
                 and Halogen Bonding in Halogenated 1-Methyluracil:Water
                 Systems}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "12",
  pages =        "933--933",
  day =          "5",
  month =        may,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24759",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 31 06:48:52 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  note =         "See \cite{Hogan:2016:CBH}.",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2017:CIVm,
  author =       "Anonymous",
  title =        "Cover Image, Volume 38, Issue 13",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "13",
  pages =        "i--i",
  day =          "15",
  month =        may,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24797",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 31 06:48:52 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2017:IIm,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "13",
  pages =        "935--939",
  day =          "15",
  month =        may,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24620",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 31 06:48:52 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Nguyen:2017:ARR,
  author =       "Duc D. Nguyen and Bao Wang and Guo-Wei Wei",
  title =        "Accurate, robust, and reliable calculations of
                 {Poisson--Boltzmann} binding energies",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "13",
  pages =        "941--948",
  day =          "15",
  month =        may,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24757",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 31 06:48:52 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Holmes:2017:CSS,
  author =       "Sean T. Holmes and Shi Bai and Robbie J. Iuliucci and
                 Karl T. Mueller and Cecil Dybowski",
  title =        "Calculations of solid-state {$^{43}$Ca} {NMR}
                 parameters: a comparison of periodic and cluster
                 approaches and an evaluation of {DFT} functionals",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "13",
  pages =        "949--956",
  day =          "15",
  month =        may,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24763",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 31 06:48:52 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Jara-Cortes:2017:CBE,
  author =       "Jes{\'u}s Jara-Cort{\'e}s and Jos{\'e} Manuel
                 Guevara-Vela and {\'A}ngel Mart{\'\i}n Pend{\'a}s and
                 Jes{\'u}s Hern{\'a}ndez-Trujillo",
  title =        "Chemical bonding in excited states: Energy transfer
                 and charge redistribution from a real space
                 perspective",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "13",
  pages =        "957--970",
  day =          "15",
  month =        may,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24769",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 31 06:48:52 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Shen:2017:ECC,
  author =       "Hujun Shen and Mingsen Deng and Yachao Zhang",
  title =        "Extension of {CAVS} coarse-grained model to
                 phospholipid membranes: the importance of
                 electrostatics",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "13",
  pages =        "971--980",
  day =          "15",
  month =        may,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24770",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 31 06:48:52 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{deLange:2017:TDD,
  author =       "Jurgens Hendrik de Lange and Ignacy Cukrowski",
  title =        "Toward deformation densities for intramolecular
                 interactions without radical reference states using the
                 fragment, atom, localized, delocalized, and interatomic
                 {(FALDI)} charge density decomposition scheme",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "13",
  pages =        "981--997",
  day =          "15",
  month =        may,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24772",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 31 06:48:52 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{DiTommaso:2017:TAP,
  author =       "Stefania {Di Tommaso} and Diane Bousquet and Delphine
                 Moulin and Fr{\'e}d{\'e}ric Baltenneck and Priscilla
                 Riva and Herv{\'e} David and Aziz Fadli and
                 J{\'e}r{\^o}me Gomar and Ilaria Ciofini and Carlo
                 Adamo",
  title =        "Theoretical approaches for predicting the color of
                 rigid dyes in solution",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "13",
  pages =        "998--1004",
  day =          "15",
  month =        may,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24774",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 31 06:48:52 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Fletcher:2017:FTP,
  author =       "Timothy L. Fletcher and Paul L. A. Popelier",
  title =        "{FFLUX}: Transferability of polarizable
                 machine-learned electrostatics in peptide chains",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "13",
  pages =        "1005--1014",
  day =          "15",
  month =        may,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24775",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 31 06:48:52 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2017:E,
  author =       "Anonymous",
  title =        "Erratum",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "13",
  pages =        "1015--1015",
  day =          "15",
  month =        may,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24777",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Fri Mar 31 06:48:52 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2017:CIVn,
  author =       "Anonymous",
  title =        "Cover Image, Volume 38, Issue 14",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "14",
  pages =        "i--i",
  day =          "30",
  month =        may,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24808",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Jul 24 08:31:01 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2017:IIn,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "14",
  pages =        "1017--1021",
  day =          "30",
  month =        may,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24556",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Jul 24 08:31:01 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Krausbeck:2017:SAF,
  author =       "Florian Krausbeck and Jan-Grimo Sobez and Markus
                 Reiher",
  title =        "Stabilization of activated fragments by shell-wise
                 construction of an embedding environment",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "14",
  pages =        "1023--1038",
  day =          "30",
  month =        may,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24749",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Jul 24 08:31:01 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Volpi:2017:SCC,
  author =       "Riccardo Volpi and Mathieu Linares",
  title =        "Study of the cold charge transfer state separation at
                 the {TQ1\slash PC$_{71}$ BM} interface",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "14",
  pages =        "1039--1048",
  day =          "30",
  month =        may,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24776",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Jul 24 08:31:01 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Jerbi:2017:CSR,
  author =       "Jih{\`e}ne Jerbi and Michael Springborg",
  title =        "Computational study of the reactivity of cytosine
                 derivatives",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "14",
  pages =        "1049--1056",
  day =          "30",
  month =        may,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24781",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Jul 24 08:31:01 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Wang:2017:NIM,
  author =       "Changhao Wang and Li Xiao and Ray Luo",
  title =        "Numerical interpretation of molecular surface field in
                 dielectric modeling of solvation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "14",
  pages =        "1057--1070",
  day =          "30",
  month =        may,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24782",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Jul 24 08:31:01 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Rubez:2017:GAI,
  author =       "Ga{\"e}tan Rubez and Jean-Matthieu Etancelin and
                 Xavier Vigouroux and Michael Krajecki and Jean-Charles
                 Boisson and Eric H{\'e}non",
  title =        "{GPU} accelerated implementation of {NCI} calculations
                 using promolecular density",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "14",
  pages =        "1071--1083",
  day =          "30",
  month =        may,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24786",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Jul 24 08:31:01 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Savarese:2017:CPT,
  author =       "Marika Savarese and Umberto Raucci and Ryoichi Fukuda
                 and Carlo Adamo and Masahiro Ehara and Nadia Rega and
                 Ilaria Ciofini",
  title =        "Comparing the performance of {TD-DFT} and {SAC-CI}
                 methods in the description of excited states potential
                 energy surfaces: an excited state proton transfer
                 reaction as case study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "14",
  pages =        "1084--1092",
  day =          "30",
  month =        may,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24780",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Jul 24 08:31:01 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Ly:2017:DFT,
  author =       "Uyen Q. Ly and My-Phuong Pham and Maurice J. Marks and
                 Thanh N. Truong",
  title =        "Density functional theory study of mechanism of
                 epoxy-carboxylic acid curing reaction",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "14",
  pages =        "1093--1102",
  day =          "30",
  month =        may,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24779",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Jul 24 08:31:01 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2017:CIVo,
  author =       "Anonymous",
  title =        "Cover Image, Volume 38, Issue 15",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "15",
  pages =        "i--i",
  day =          "5",
  month =        jun,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24823",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Jul 24 08:31:02 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2017:CIVp,
  author =       "Anonymous",
  title =        "Cover Image, Volume 38, Issue 15",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "15",
  pages =        "ii--ii",
  day =          "5",
  month =        jun,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24824",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Jul 24 08:31:02 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2017:IIo,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "15",
  pages =        "1103--1110",
  day =          "5",
  month =        jun,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24624",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Jul 24 08:31:02 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Hirst:2017:ISB,
  author =       "Jonathan Hirst and Wonpil Im and Joan-Emma Shea",
  title =        "Introduction: Simulating Biomolecules: {Festschrift}
                 to commemorate the 60th birthday of {Charles L. Brooks
                 III}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "15",
  pages =        "1111--1113",
  day =          "5",
  month =        jun,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24790",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Jul 24 08:31:02 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Jo:2017:RCG,
  author =       "Sunhwan Jo and Xi Cheng and Jumin Lee and Seonghoon
                 Kim and Sang-Jun Park and Dhilon S. Patel and Andrew
                 H. Beaven and Kyu Il Lee and Huan Rui and Soohyung Park
                 and Hui Sun Lee and Beno{\^\i}t Roux and Alexander
                 D. {MacKerell, Jr.} and Jeffrey B. Klauda and Yifei Qi
                 and Wonpil Im",
  title =        "Review: {CHARMM--GUI} 10 years for biomolecular
                 modeling and simulation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "15",
  pages =        "1114--1124",
  day =          "5",
  month =        jun,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24660",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Jul 24 08:31:02 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Sesmero:2017:MSD,
  author =       "Ester Sesmero and Jodian A. Brown and Ian F. Thorpe",
  title =        "Molecular simulations to delineate functional
                 conformational transitions in the {HCV} polymerase",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "15",
  pages =        "1125--1137",
  day =          "5",
  month =        jun,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24662",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Jul 24 08:31:02 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Dickson:2017:OAS,
  author =       "Alex Dickson and Christopher T. Bailey and John
                 Karanicolas",
  title =        "Optimal allosteric stabilization sites using contact
                 stabilization analysis",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "15",
  pages =        "1138--1146",
  day =          "5",
  month =        jun,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24517",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Jul 24 08:31:02 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Xu:2017:FEL,
  author =       "You Xu and Alessandra Villa and Lennart Nilsson",
  title =        "The free energy of locking a ring: Changing a
                 deoxyribonucleoside to a locked nucleic acid",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "15",
  pages =        "1147--1157",
  day =          "5",
  month =        jun,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24692",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Jul 24 08:31:02 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Mohammadiarani:2017:IMP,
  author =       "Hossein Mohammadiarani and Harish Vashisth",
  title =        "Insulin mimetic peptide {S371} folds into a helical
                 structure",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "15",
  pages =        "1158--1166",
  day =          "5",
  month =        jun,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24746",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Jul 24 08:31:02 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Mori:2017:CCU,
  author =       "Yoshiharu Mori and Yuko Okamoto",
  title =        "Conformational changes of ubiquitin under high
                 pressure conditions: a pressure simulated tempering
                 molecular dynamics study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "15",
  pages =        "1167--1173",
  day =          "5",
  month =        jun,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24767",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Jul 24 08:31:02 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Huang:2017:EBE,
  author =       "Qi Huang and Jocelyn M. Rodgers and Russell J. Hemley
                 and Toshiko Ichiye",
  title =        "Extreme biophysics: Enzymes under pressure",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "15",
  pages =        "1174--1182",
  day =          "5",
  month =        jun,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24737",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Jul 24 08:31:02 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Jia:2017:EMI,
  author =       "Zhe Jia and Christine Ackroyd and Tingting Han and
                 Vibhor Agrawal and Yinling Liu and Kenneth Christensen
                 and Brian Dominy",
  title =        "Effects from metal ion in tumor endothelial marker 8
                 and anthrax protective antigen: {BioLayer
                 Interferometry} experiment and molecular dynamics
                 simulation study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "15",
  pages =        "1183--1190",
  day =          "5",
  month =        jun,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24768",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Jul 24 08:31:02 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Myers:2017:PLP,
  author =       "Christopher G. Myers and B. Montgomery Pettitt",
  title =        "Phage-like packing structures with mean field sequence
                 dependence",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "15",
  pages =        "1191--1197",
  day =          "5",
  month =        jun,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24727",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Jul 24 08:31:02 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Harris:2017:CCF,
  author =       "Robert C. Harris and Nanjie Deng and Ronald M. Levy
                 and Ryosuke Ishizuka and Nobuyuki Matubayasi",
  title =        "Computing conformational free energy differences in
                 explicit solvent: an efficient thermodynamic cycle
                 using an auxiliary potential and a free energy
                 functional constructed from the end points",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "15",
  pages =        "1198--1208",
  day =          "5",
  month =        jun,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24668",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Jul 24 08:31:02 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Sakkal:2017:PCB,
  author =       "Leon A. Sakkal and Kyle Z. Rajkowski and Roger S.
                 Armen",
  title =        "Prediction of consensus binding mode geometries for
                 related chemical series of positive allosteric
                 modulators of adenosine and muscarinic acetylcholine
                 receptors",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "15",
  pages =        "1209--1228",
  day =          "5",
  month =        jun,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24728",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Jul 24 08:31:02 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Gao:2017:IFP,
  author =       "Cen Gao and Jeremy Desaphy and Michal Vieth",
  title =        "Are induced fit protein conformational changes caused
                 by ligand-binding predictable? {A} molecular dynamics
                 investigation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "15",
  pages =        "1229--1237",
  day =          "5",
  month =        jun,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24714",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Jul 24 08:31:02 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Raman:2017:ERF,
  author =       "E. Prabhu Raman and Sirish Kaushik Lakkaraju and
                 Rajiah Aldrin Denny and Alexander D. MacKerell Jr",
  title =        "Estimation of relative free energies of binding using
                 pre-computed ensembles based on the single-step free
                 energy perturbation and the site-identification by
                 ligand competitive saturation approaches",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "15",
  pages =        "1238--1251",
  day =          "5",
  month =        jun,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24522",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Jul 24 08:31:02 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Tonddast-Navaei:2017:ICP,
  author =       "Sam Tonddast-Navaei and Bharath Srinivasan and Jeffrey
                 Skolnick",
  title =        "On the importance of composite protein multiple ligand
                 interactions in protein pockets",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "15",
  pages =        "1252--1259",
  day =          "5",
  month =        jun,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24523",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Jul 24 08:31:02 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Ellis:2017:CDC,
  author =       "Christopher R. Ellis and Cheng-Chieh Tsai and Fang-Yu
                 Lin and Jana Shen",
  title =        "Conformational dynamics of cathepsin {D} and binding
                 to a small-molecule {BACE1} inhibitor",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "15",
  pages =        "1260--1269",
  day =          "5",
  month =        jun,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24719",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Jul 24 08:31:02 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Wei:2017:RSA,
  author =       "Shuai Wei and Charles L. {Brooks III} and Aaron T.
                 Frank",
  title =        "A rapid solvent accessible surface area estimator for
                 coarse grained molecular simulations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "15",
  pages =        "1270--1274",
  day =          "5",
  month =        jun,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24709",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Jul 24 08:31:02 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Felberg:2017:POS,
  author =       "Lisa E. Felberg and David H. Brookes and Eng-Hui Yap
                 and Elizabeth Jurrus and Nathan A. Baker and Teresa
                 Head-Gordon",
  title =        "{PB-AM}: an open-source, fully analytical linear
                 {Poisson--Boltzmann} solver",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "15",
  pages =        "1275--1282",
  day =          "5",
  month =        jun,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24528",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Jul 24 08:31:02 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2017:CIVq,
  author =       "Anonymous",
  title =        "Cover Image, Volume 38, Issue 16",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "16",
  pages =        "i--i",
  day =          "15",
  month =        jun,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24825",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Jul 24 08:31:02 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2017:CIVr,
  author =       "Anonymous",
  title =        "Cover Image, Volume 38, Issue 16",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "16",
  pages =        "ii--ii",
  day =          "15",
  month =        jun,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24826",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Jul 24 08:31:02 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2017:IIp,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "16",
  pages =        "1283--1290",
  day =          "15",
  month =        jun,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24560",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Jul 24 08:31:02 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Goh:2017:RDL,
  author =       "Garrett B. Goh and Nathan O. Hodas and Abhinav
                 Vishnu",
  title =        "Review: Deep learning for computational chemistry",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "16",
  pages =        "1291--1307",
  day =          "15",
  month =        jun,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24764",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Jul 24 08:31:02 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Dutagaci:2017:HDG,
  author =       "Bercem Dutagaci and Maryam Sayadi and Michael Feig",
  title =        "Heterogeneous dielectric generalized {Born} model with
                 a {van der Waals} term provides improved association
                 energetics of membrane-embedded transmembrane helices",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "16",
  pages =        "1308--1320",
  day =          "15",
  month =        jun,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24691",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Jul 24 08:31:02 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Bazzoli:2017:SHB,
  author =       "Andrea Bazzoli and John Karanicolas",
  title =        "``{Solvent} hydrogen-bond occlusion'': a new model of
                 polar desolvation for biomolecular energetics",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "16",
  pages =        "1321--1331",
  day =          "15",
  month =        jun,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24740",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Jul 24 08:31:02 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Lee:2017:OGI,
  author =       "Kuo Hao Lee and Jianhan Chen",
  title =        "Optimization of the {GBMV2} implicit solvent force
                 field for accurate simulation of protein conformational
                 equilibria",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "16",
  pages =        "1332--1341",
  day =          "15",
  month =        jun,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24734",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Jul 24 08:31:02 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Olson:2017:MIF,
  author =       "Mark A. Olson and Michael S. Lee and In-Chul Yeh",
  title =        "Membrane insertion of fusion peptides from {Ebola} and
                 {Marburg} viruses studied by replica-exchange molecular
                 dynamics simulations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "16",
  pages =        "1342--1352",
  day =          "15",
  month =        jun,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24717",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Jul 24 08:31:02 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Song:2017:SDI,
  author =       "Bin Song and Nathaniel Charest and Herbert Alexander
                 Morriss-Andrews and Valeria Molinero and Joan-Emma
                 Shea",
  title =        "Systematic derivation of implicit solvent models for
                 the study of polymer collapse",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "16",
  pages =        "1353--1361",
  day =          "15",
  month =        jun,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24754",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Jul 24 08:31:02 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Husseini:2017:CIS,
  author =       "Fouad S. Husseini and David Robinson and Neil T. Hunt
                 and Anthony W. Parker and Jonathan D. Hirst",
  title =        "Computing infrared spectra of proteins using the
                 exciton model",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "16",
  pages =        "1362--1375",
  day =          "15",
  month =        jun,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24674",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Jul 24 08:31:02 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Kearns:2017:CCF,
  author =       "Fiona L. Kearns and Phillip S. Hudson and Henry L.
                 Woodcock and Stefan Boresch",
  title =        "Computing converged free energy differences between
                 levels of theory via nonequilibrium work methods:
                 Challenges and opportunities",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "16",
  pages =        "1376--1388",
  day =          "15",
  month =        jun,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24706",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Jul 24 08:31:02 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Sinha:2017:CEF,
  author =       "Sudipta Kumar Sinha and Mohit Mehta and Sandeep
                 Patel",
  title =        "A charge equilibration formalism for treating charge
                 transfer effects in {MD} simulations: Application to
                 water clusters",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "16",
  pages =        "1389--1409",
  day =          "15",
  month =        jun,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24789",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Jul 24 08:31:02 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Jung:2017:MPM,
  author =       "Jaewoon Jung and Yuji Sugita",
  title =        "Multiple program\slash multiple data molecular
                 dynamics method with multiple time step integrator for
                 large biological systems",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "16",
  pages =        "1410--1418",
  day =          "15",
  month =        jun,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24511",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Jul 24 08:31:02 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Johnston:2017:SDA,
  author =       "Travis Johnston and Boyu Zhang and Adam Liwo and
                 Silvia Crivelli and Michela Taufer",
  title =        "In situ data analytics and indexing of protein
                 trajectories",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "16",
  pages =        "1419--1430",
  day =          "15",
  month =        jun,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24729",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Jul 24 08:31:02 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Hurd:2017:QMS,
  author =       "Catherine A. Hurd and Nicholas A. Besley and David
                 Robinson",
  title =        "A {QM\slash MM} study of the nature of the entatic
                 state in plastocyanin",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "16",
  pages =        "1431--1437",
  day =          "15",
  month =        jun,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24666",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Jul 24 08:31:02 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Ng:2017:RFT,
  author =       "Cathy Ng and Padmavathy Nandha Premnath and Olgun
                 Guvench",
  title =        "Rigidity and flexibility in the tetrasaccharide linker
                 of proteoglycans from atomic-resolution molecular
                 simulation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "16",
  pages =        "1438--1446",
  day =          "15",
  month =        jun,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24738",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Jul 24 08:31:02 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Miyashita:2017:FFC,
  author =       "Osamu Miyashita and Chigusa Kobayashi and Takaharu
                 Mori and Yuji Sugita and Florence Tama",
  title =        "Flexible fitting to cryo-{EM} density map using
                 ensemble molecular dynamics simulations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "16",
  pages =        "1447--1461",
  day =          "15",
  month =        jun,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24785",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Jul 24 08:31:02 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Ward:2017:EHR,
  author =       "Michael D. Ward and Shivangi Nangia and Eric R. May",
  title =        "Evaluation of the hybrid resolution {PACE} model for
                 the study of folding, insertion, and pore formation of
                 membrane associated peptides",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "16",
  pages =        "1462--1471",
  day =          "15",
  month =        jun,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24694",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Jul 24 08:31:02 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Starek:2017:GEV,
  author =       "Greg Starek and J. Alfredo Freites and Simon
                 Bern{\`e}che and Douglas J. Tobias",
  title =        "Gating energetics of a voltage-dependent {K$^+$}
                 channel pore domain",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "16",
  pages =        "1472--1478",
  day =          "15",
  month =        jun,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24742",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Jul 24 08:31:02 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Bandara:2017:ESS,
  author =       "Asanga Bandara and Afra Panahi and George A.
                 Pantelopulos and John E. Straub",
  title =        "Exploring the structure and stability of cholesterol
                 dimer formation in multicomponent lipid bilayers",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "16",
  pages =        "1479--1488",
  day =          "15",
  month =        jun,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24516",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Jul 24 08:31:02 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2017:CIVs,
  author =       "Anonymous",
  title =        "Cover Image, Volume 38, Issue 17",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "17",
  pages =        "i--i",
  day =          "30",
  month =        jun,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24834",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Jul 24 08:31:03 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2017:IIq,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "17",
  pages =        "1489--1494",
  day =          "30",
  month =        jun,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24628",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Jul 24 08:31:03 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Suess:2017:QCC,
  author =       "Christian J. Suess and Jonathan D. Hirst and Nicholas
                 A. Besley",
  title =        "Quantum chemical calculations of tryptophan heme
                 electron and excitation energy transfer rates in
                 myoglobin",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "17",
  pages =        "1495--1502",
  day =          "30",
  month =        jun,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24793",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Jul 24 08:31:03 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Tachikawa:2017:EZP,
  author =       "Hiroto Tachikawa",
  title =        "Effects of zero point vibration on the reaction
                 dynamics of water dimer cations following ionization",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "17",
  pages =        "1503--1508",
  day =          "30",
  month =        jun,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24783",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Jul 24 08:31:03 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Sancho-Garcia:2017:DRU,
  author =       "Juan Carlos Sancho-Garc{\'\i}a and {\'A}ngel Jos{\'e}
                 P{\'e}rez-Jim{\'e}nez and Marika Savarese and {\'E}ric
                 Br{\'e}mond and Carlo Adamo",
  title =        "Determining the role of the underlying
                 orbital-dependence of {PBE0-DH} and {PBE-QIDH}
                 double-hybrid density functionals",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "17",
  pages =        "1509--1514",
  day =          "30",
  month =        jun,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24788",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Jul 24 08:31:03 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Pohl:2017:OSF,
  author =       "Vincent Pohl and Gunter Hermann and Jean Christophe
                 Tremblay",
  title =        "An open-source framework for analyzing {$N$}-electron
                 dynamics. {I}. {Multideterminantal} wave functions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "17",
  pages =        "1515--1527",
  day =          "30",
  month =        jun,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24792",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Jul 24 08:31:03 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Yang:2017:ERV,
  author =       "Chong Yang and Andreas Dreuw",
  title =        "Evaluation of the restricted virtual space
                 approximation in the algebraic-diagrammatic
                 construction scheme for the polarization propagator to
                 speed-up excited-state calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "17",
  pages =        "1528--1537",
  day =          "30",
  month =        jun,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24794",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Jul 24 08:31:03 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{deVries:2017:FAG,
  author =       "Sjoerd J. de Vries and Martin Zacharias",
  title =        "Fast and accurate grid representations for atom-based
                 docking with partner flexibility",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "17",
  pages =        "1538--1546",
  day =          "30",
  month =        jun,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24795",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Jul 24 08:31:03 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Opletal:2017:RMC,
  author =       "George Opletal and Timothy C. Petersen and Amanda S.
                 Barnard and Salvy P. Russo",
  title =        "On reverse {Monte Carlo} constraints and model
                 reproduction",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "17",
  pages =        "1547--1551",
  day =          "30",
  month =        jun,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24799",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Jul 24 08:31:03 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Dieterich:2017:SNU,
  author =       "Johannes M. Dieterich and William C. Witt and Emily A.
                 Carter",
  title =        "Software News and Updates: {libKEDF}: an accelerated
                 library of kinetic energy density functionals",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "17",
  pages =        "1552--1559",
  day =          "30",
  month =        jun,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24806",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Jul 24 08:31:03 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2017:CIVt,
  author =       "Anonymous",
  title =        "Cover Image, Volume 38, Issue 18",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "18",
  pages =        "i--i",
  day =          "5",
  month =        jul,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24840",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Jul 24 08:31:03 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2017:IIr,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "18",
  pages =        "1561--1565",
  day =          "5",
  month =        jul,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24564",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Jul 24 08:31:03 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Hirano:2017:PAC,
  author =       "Kenji Hirano and Hiroshi Nakano and Yoshihide Nakao
                 and Hirofumi Sato and Shigeyoshi Sakaki",
  title =        "Photo absorption of $p$-coumaric acid in aqueous
                 solution: {RISM--SCF--SEDD} theory approach",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "18",
  pages =        "1567--1573",
  day =          "5",
  month =        jul,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24784",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Jul 24 08:31:03 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Lin:2017:TID,
  author =       "Zhifeng Lin and Tian Lu and Xun-Lei Ding",
  title =        "A theoretical investigation on doping superalkali for
                 triggering considerable nonlinear optical properties of
                 {Si$_{12}$ C$_{12}$} nanostructure",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "18",
  pages =        "1574--1582",
  day =          "5",
  month =        jul,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24796",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Jul 24 08:31:03 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Ferguson:2017:BBA,
  author =       "Andrew L. Ferguson",
  title =        "{BayesWHAM}: a {Bayesian} approach for free energy
                 estimation, reweighting, and uncertainty quantification
                 in the weighted histogram analysis method",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "18",
  pages =        "1583--1605",
  day =          "5",
  month =        jul,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24800",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Jul 24 08:31:03 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Kumar:2017:CBD,
  author =       "Anand Kumar and Miquel Duran and Miquel Sol{\`a}",
  title =        "Is coronene better described by {Clar}'s aromatic {$
                 \pi $}-sextet model or by the {AdNDP} representation?",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "18",
  pages =        "1606--1611",
  day =          "5",
  month =        jul,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24801",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Jul 24 08:31:03 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Gillet:2017:TER,
  author =       "Natacha Gillet and Bernard L{\'e}vy and Vicent Moliner
                 and Isabelle Demachy and Aur{\'e}lien de la Lande",
  title =        "Theoretical estimation of redox potential of
                 biological quinone cofactors",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "18",
  pages =        "1612--1621",
  day =          "5",
  month =        jul,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24802",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Jul 24 08:31:03 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Mahajan:2017:JBP,
  author =       "Swapnil Mahajan and Yves-Henri Sanejouand",
  title =        "Jumping between protein conformers using normal
                 modes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "18",
  pages =        "1622--1630",
  day =          "5",
  month =        jul,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24803",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Jul 24 08:31:03 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Pirojsirikul:2017:CQM,
  author =       "Teerapong Pirojsirikul and Andreas W. G{\"o}tz and
                 John Weare and Ross C. Walker and Karol Kowalski and
                 Marat Valiev",
  title =        "Combined quantum-mechanical molecular mechanics
                 calculations with {NWChem} and {AMBER}: {Excited} state
                 properties of green fluorescent protein chromophore
                 analogue in aqueous solution",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "18",
  pages =        "1631--1639",
  day =          "5",
  month =        jul,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24804",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Jul 24 08:31:03 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Szczepanik:2017:RLR,
  author =       "Dariusz W. Szczepanik and Miquel Sol{\`a} and Marcin
                 Andrzejak and Barbara Pawe{\l}ek and Justyna
                 Dominikowska and Mercedes Kuku{\l}ka and Karol Dyduch
                 and Tadeusz M. Krygowski and Halina Szatylowicz",
  title =        "The role of the long-range exchange corrections in the
                 description of electron delocalization in aromatic
                 species",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "18",
  pages =        "1640--1654",
  day =          "5",
  month =        jul,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24805",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Jul 24 08:31:03 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2017:CIVu,
  author =       "Anonymous",
  title =        "Cover Image, Volume 38, Issue 19",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "19",
  pages =        "i--i",
  day =          "15",
  month =        jul,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24852",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Jul 24 08:31:04 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2017:IIs,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "19",
  pages =        "1655--1659",
  day =          "15",
  month =        jul,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24632",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Jul 24 08:31:04 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Munoz-Castro:2017:FSB,
  author =       "Alvaro Mu{\~n}oz-Castro and R. Bruce King",
  title =        "On the formation of smaller $p$-block endohedral
                 fullerenes: Bonding analysis in the {E@C$_{20}$ (E =
                 Si, Ge, Sn, Pb)} series from relativistic {DFT}
                 calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "19",
  pages =        "1661--1667",
  day =          "15",
  month =        jul,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24809",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Jul 24 08:31:04 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Yanez:2017:FFG,
  author =       "Osvaldo Ya{\~n}ez and Alejandro V{\'a}squez-Espinal
                 and Diego Inostroza and Lina Ruiz and Ricardo Pino-Rios
                 and William Tiznado",
  title =        "A {Fukui} function-guided genetic algorithm.
                 {Assessment} on structural prediction of {Si$_n$ ($ n =
                 12$--$ 20$)} clusters",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "19",
  pages =        "1668--1677",
  day =          "15",
  month =        jul,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24810",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Jul 24 08:31:04 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Liu:2017:AFD,
  author =       "Kuan-Yu Liu and Jie Liu and John M. Herbert",
  title =        "Accuracy of finite-difference harmonic frequencies in
                 density functional theory",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "19",
  pages =        "1678--1684",
  day =          "15",
  month =        jul,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24811",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Jul 24 08:31:04 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Nozaki:2017:CDA,
  author =       "Daijiro Nozaki and Wolf Gero Schmidt",
  title =        "Current density analysis of electron transport through
                 molecular wires in open quantum systems",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "19",
  pages =        "1685--1692",
  day =          "15",
  month =        jul,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24812",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Jul 24 08:31:04 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Schieschke:2017:CFD,
  author =       "Nils Schieschke and Roberto {Di Remigio} and Luca
                 Frediani and Johannes Heuser and Sebastian
                 H{\"o}fener",
  title =        "Combining frozen-density embedding with the
                 conductor-like screening model using {Lagrangian}
                 techniques for response properties",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "19",
  pages =        "1693--1703",
  day =          "15",
  month =        jul,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24813",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Jul 24 08:31:04 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Remya:2017:TEB,
  author =       "Premaja R. Remya and Cherumuttathu H. Suresh",
  title =        "Theoretical evidence for bond stretch isomerism in
                 {Grubbs} olefin metathesis",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "19",
  pages =        "1704--1711",
  day =          "15",
  month =        jul,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24814",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Jul 24 08:31:04 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Papp:2017:TIN,
  author =       "Tamara Papp and L{\'a}szl{\'o} Koll{\'a}r and
                 Tam{\'a}s K{\'e}gl",
  title =        "Theoretical insights into the nature of {Pt--Sn} bond:
                 {Reevaluating} the bonding\slash back-bonding
                 properties of trichlorostannate with comparison to the
                 cyano ligand",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "19",
  pages =        "1712--1726",
  day =          "15",
  month =        jul,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24815",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Jul 24 08:31:04 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Shah:2017:SNU,
  author =       "Jindal K. Shah and Eliseo Marin-Rimoldi and Ryan
                 Gotchy Mullen and Brian P. Keene and Sandip Khan and
                 Andrew S. Paluch and Neeraj Rai and Lucienne L.
                 Romanielo and Thomas W. Rosch and Brian Yoo and Edward
                 J. Maginn",
  title =        "Software News and Updates: {Cassandra}: an open source
                 {Monte Carlo} package for molecular simulation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "19",
  pages =        "1727--1739",
  day =          "15",
  month =        jul,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24807",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Jul 24 08:31:04 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2017:CIVv,
  author =       "Anonymous",
  title =        "Cover Image, Volume 38, Issue 20",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "20",
  pages =        "i--i",
  day =          "30",
  month =        jul,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24860",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Jul 24 08:31:04 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2017:IIt,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "20",
  pages =        "1741--1745",
  day =          "30",
  month =        jul,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24568",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Jul 24 08:31:04 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Gamez:2017:ADF,
  author =       "Jos{\'e} A. G{\'a}mez and Markus H{\"o}lscher and
                 Walter Leitner",
  title =        "On the applicability of density functional theory to
                 manganese-based complexes with catalytic activity
                 toward water oxidation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "20",
  pages =        "1747--1751",
  day =          "30",
  month =        jul,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24819",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Jul 24 08:31:04 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Witte:2017:CNO,
  author =       "Matthias Witte and Martin Rohrm{\"u}ller and Uwe
                 Gerstmann and Gerald Henkel and Wolf Gero Schmidt and
                 Sonja Herres-Pawlis",
  title =        "{[Cu$_6$ (NGuaS)$_6$]$^{2+}$} and its oxidized and
                 reduced derivatives: Confining electrons on a torus",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "20",
  pages =        "1752--1761",
  day =          "30",
  month =        jul,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24798",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Jul 24 08:31:04 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Papp:2017:FFI,
  author =       "D{\'o}ra Papp and Petra Rov{\'o} and Imre J{\'a}kli
                 and Attila G. Cs{\'a}sz{\'a}r and Andr{\'a}s Perczel",
  title =        "Four faces of the interaction between ions and
                 aromatic rings",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "20",
  pages =        "1762--1773",
  day =          "30",
  month =        jul,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24816",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Jul 24 08:31:04 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Mezey:2017:ASP,
  author =       "Paul G. Mezey and Zoltan Antal",
  title =        "An alternative to the {``Star Path''} enhancement of
                 the {ADMA} linear scaling method for protein modeling",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "20",
  pages =        "1774--1779",
  day =          "30",
  month =        jul,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24817",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Jul 24 08:31:04 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Tsipis:2017:EPR,
  author =       "Athanassios C. Tsipis",
  title =        "Exploring possible reaction pathways for the o-atom
                 transfer reactions to unsaturated substrates catalyzed
                 by a {[Ni-NO$_2$] [Ni-NO]} redox couple using {DFT}
                 methods",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "20",
  pages =        "1780--1788",
  day =          "30",
  month =        jul,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24818",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Jul 24 08:31:04 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Rogers:2017:PDM,
  author =       "Ian L. Rogers and Kevin J. Naidoo",
  title =        "Producing {DFT\slash MM} enzyme reaction trajectories
                 from {SCC-DFTB\slash MM} driving forces to probe the
                 underlying electronics of a glycosyltransferase
                 reaction",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "20",
  pages =        "1789--1798",
  day =          "30",
  month =        jul,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24820",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Jul 24 08:31:04 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Szefczyk:2017:ESM,
  author =       "Borys Szefczyk and Dawid Grabarek and El{\.z}bieta
                 Walczak and Tadeusz Andruni{\'o}w",
  title =        "Excited-state minima and emission energies of retinal
                 chromophore analogues: Performance of {CASSCF} and
                 {CC2} methods as compared with {CASPT2}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "20",
  pages =        "1799--1810",
  day =          "30",
  month =        jul,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24821",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Jul 24 08:31:04 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Rombouts:2017:QAL,
  author =       "Jeroen A. Rombouts and Andreas W. Ehlers and Koop
                 Lammertsma",
  title =        "A quantitative analysis of light-driven charge
                 transfer processes using {Voronoi} partitioning of time
                 dependent {DFT}-derived electron densities",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "20",
  pages =        "1811--1818",
  day =          "30",
  month =        jul,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24822",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Jul 24 08:31:04 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2017:CIVw,
  author =       "Anonymous",
  title =        "Cover Image, Volume 38, Issue 21",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "21",
  pages =        "i--i",
  day =          "5",
  month =        aug,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24872",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Jul 24 08:31:05 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2017:IIu,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "21",
  pages =        "1819--1823",
  day =          "5",
  month =        aug,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24636",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Jul 24 08:31:05 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Yamaguchi:2017:RRA,
  author =       "Shigeru Yamaguchi and Takahiro Nishimura and Yuta Hibe
                 and Masaki Nagai and Hirofumi Sato and Ian Johnston",
  title =        "Regularized regression analysis of digitized molecular
                 structures in organic reactions for quantification of
                 steric effects",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "21",
  pages =        "1825--1833",
  day =          "5",
  month =        aug,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24791",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Jul 24 08:31:05 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Masetti:2017:DMM,
  author =       "Matteo Masetti and Francesco Musiani and Mattia
                 Bernetti and Federico Falchi and Andrea Cavalli and
                 Stefano Ciurli and Maurizio Recanatini",
  title =        "Development of a multisite model for {Ni(II)} ion in
                 solution from thermodynamic and kinetic data",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "21",
  pages =        "1834--1843",
  day =          "5",
  month =        aug,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24827",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Jul 24 08:31:05 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Vikramaditya:2017:ARH,
  author =       "Talapunur Vikramaditya and Shiang-Tai Lin",
  title =        "Assessing the role of {Hartree--Fock} exchange,
                 correlation energy and long range corrections in
                 evaluating ionization potential, and electron affinity
                 in density functional theory",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "21",
  pages =        "1844--1852",
  day =          "5",
  month =        aug,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24828",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Jul 24 08:31:05 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Krupicka:2017:TAG,
  author =       "Martin Krupi{\v{c}}ka and Kantharuban Sivalingam and
                 Lee Huntington and Alexander A. Auer and Frank Neese",
  title =        "A toolchain for the automatic generation of computer
                 codes for correlated wavefunction calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "21",
  pages =        "1853--1868",
  day =          "5",
  month =        aug,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24833",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Jul 24 08:31:05 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Calbo:2017:DCS,
  author =       "Joaqu{\'\i}n Calbo and Juan C. Sancho-Garc{\'\i}a and
                 Enrique Ort{\'\i} and Juan Arag{\'o}",
  title =        "{DLPNO-CCSD(T)} scaled methods for the accurate
                 treatment of large supramolecular complexes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "21",
  pages =        "1869--1878",
  day =          "5",
  month =        aug,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24835",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Jul 24 08:31:05 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Kim:2017:SNU,
  author =       "Seonghoon Kim and Jumin Lee and Sunhwan Jo and Charles
                 L. {Brooks III} and Hui Sun Lee and Wonpil Im",
  title =        "Software News and Updates: {CHARMM}-{GUI} ligand
                 reader and modeler for {CHARMM} force field generation
                 of small molecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "21",
  pages =        "1879--1886",
  day =          "5",
  month =        aug,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24829",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Jul 24 08:31:05 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Cheron:2017:SNU,
  author =       "Jean-Baptiste Ch{\'e}ron and Martin Zacharias and
                 Serge Antonczak and S{\'e}bastien Fiorucci",
  title =        "Software News and Updates: Update of the {ATTRACT}
                 force field for the prediction of protein--protein
                 binding affinity",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "21",
  pages =        "1887--1890",
  day =          "5",
  month =        aug,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24836",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Jul 24 08:31:05 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2017:CIVx,
  author =       "Anonymous",
  title =        "Cover Image, Volume 38, Issue 22",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "22",
  pages =        "i--i",
  day =          "15",
  month =        aug,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24873",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Jul 24 08:31:05 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2017:IIv,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "22",
  pages =        "1891--1895",
  day =          "15",
  month =        aug,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24572",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Jul 24 08:31:05 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{ElKhoury:2017:IES,
  author =       "L{\'e}a {El Khoury} and Sehr Naseem-Khan and Karolina
                 Kwapien and Zeina Hobaika and Richard G. Maroun and
                 Jean-Philip Piquemal and Nohad Gresh",
  title =        "Importance of explicit smeared lone-pairs in
                 anisotropic polarizable molecular mechanics. {Torture}
                 track angular tests for exchange-repulsion and charge
                 transfer contributions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "22",
  pages =        "1897--1920",
  day =          "15",
  month =        aug,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24830",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Jul 24 08:31:05 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Harada:2017:SDS,
  author =       "Ryuhei Harada and Yasuteru Shigeta",
  title =        "Structural dissimilarity sampling with dynamically
                 self-guiding selection",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "22",
  pages =        "1921--1929",
  day =          "15",
  month =        aug,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24837",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Jul 24 08:31:05 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Sanchez:2017:RTC,
  author =       "Hern{\'a}n R. S{\'a}nchez",
  title =        "Revisiting the thermochemistry of chlorine fluorides",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "22",
  pages =        "1930--1940",
  day =          "15",
  month =        aug,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24838",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Jul 24 08:31:05 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Cheron:2017:ESB,
  author =       "Nicolas Ch{\'e}ron and Eugene I. Shakhnovich",
  title =        "Effect of sampling on {BACE-1} ligands binding free
                 energy predictions via {MM--PBSA} calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "22",
  pages =        "1941--1951",
  day =          "15",
  month =        aug,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24839",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Jul 24 08:31:05 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Ghazouani:2017:SCV,
  author =       "Anis Ghazouani and Jalel M'halla",
  title =        "Simple computing of the viscosity of water--dioxane
                 mixtures, according to a fluctuating {SPC\slash
                 E-I$_h$} interstitial model",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "22",
  pages =        "1952--1965",
  day =          "15",
  month =        aug,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24841",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Jul 24 08:31:05 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Algarra:2017:CIT,
  author =       "Andr{\'e}s G. Algarra",
  title =        "Computational insights into the {S$_3$} transfer
                 reaction: a special case of double group transfer
                 reaction featuring bicyclically delocalized aromatic
                 transition state geometries",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "22",
  pages =        "1966--1973",
  day =          "15",
  month =        aug,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24844",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Jul 24 08:31:05 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Jia:2017:SNU,
  author =       "Zhe Jia and Lin Li and Arghya Chakravorty and Emil
                 Alexov",
  title =        "Software News and Updates: Treating ion distribution
                 with {Gaussian}-based smooth dielectric function in
                 {DelPhi}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "22",
  pages =        "1974--1979",
  day =          "15",
  month =        aug,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24831",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Jul 24 08:31:05 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2017:CIVy,
  author =       "Anonymous",
  title =        "Cover Image, Volume 38, Issue 23",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "23",
  pages =        "i--i",
  day =          "5",
  month =        sep,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24889",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Jul 24 08:31:06 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2017:IIw,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "23",
  pages =        "1981--1986",
  day =          "5",
  month =        sep,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24640",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Jul 24 08:31:06 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Morao:2017:RAA,
  author =       "Inaki Morao and Dmitri G. Fedorov and Roger Robinson
                 and Michelle Southey and Andrea Townsend-Nicholson and
                 Mike J. Bodkin and Alexander Heifetz",
  title =        "Rapid and accurate assessment of {GPCR}--ligand
                 interactions using the fragment molecular orbital-based
                 density-functional tight-binding method",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "23",
  pages =        "1987--1990",
  day =          "5",
  month =        sep,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24850",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Jul 24 08:31:06 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Sun:2017:AVW,
  author =       "Lei Sun and Li Yang and Ya-Dong Zhang and Qi Shi and
                 Rui-Feng Lu and Wei-Qiao Deng",
  title =        "Accurate {van der Waals} force field for gas
                 adsorption in porous materials",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "23",
  pages =        "1991--1999",
  day =          "5",
  month =        sep,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24832",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Jul 24 08:31:06 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Le:2017:IDL,
  author =       "Nguyen-Quoc-Khanh Le and Quang-Thai Ho and Yu-Yen Ou",
  title =        "Incorporating deep learning with convolutional neural
                 networks and position specific scoring matrices for
                 identifying electron transport proteins",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "23",
  pages =        "2000--2006",
  day =          "5",
  month =        sep,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24842",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Jul 24 08:31:06 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Huang:2017:EEB,
  author =       "Ming Huang and Wenjun Huang and Fei Wen and Ronald G.
                 Larson",
  title =        "Efficient estimation of binding free energies between
                 peptides and an {MHC} class {II} molecule using
                 coarse-grained molecular dynamics simulations with a
                 weighted histogram analysis method",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "23",
  pages =        "2007--2019",
  day =          "5",
  month =        sep,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24845",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Jul 24 08:31:06 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Tsuneda:2017:LLE,
  author =       "Takao Tsuneda and Raman K. Singh and Ayako Nakata",
  title =        "On low-lying excited states of extended
                 nanographenes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "23",
  pages =        "2020--2029",
  day =          "5",
  month =        sep,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24846",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Jul 24 08:31:06 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Matsuzaki:2017:CPD,
  author =       "Rei Matsuzaki and Satoshi Yabushita",
  title =        "Calculation of photoionization differential cross
                 sections using complex {Gauss}-type orbitals",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "23",
  pages =        "2030--2040",
  day =          "5",
  month =        sep,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24848",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Jul 24 08:31:06 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Lin:2017:NDC,
  author =       "I-Hsiang Lin and Yu-Huan Lu and Hsin-Tsung Chen",
  title =        "Nitrogen-doped {C$_{60}$} as a robust catalyst for
                 {CO} oxidation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "23",
  pages =        "2041--2046",
  day =          "5",
  month =        sep,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24851",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Jul 24 08:31:06 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Harger:2017:TOA,
  author =       "Matthew Harger and Daniel Li and Zhi Wang and Kevin
                 Dalby and Louis Lagard{\`e}re and Jean-Philip Piquemal
                 and Jay Ponder and Pengyu Ren",
  title =        "{Tinker--OpenMM}: Absolute and relative alchemical
                 free energies using {AMOEBA} on {GPUs}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "23",
  pages =        "2047--2055",
  day =          "5",
  month =        sep,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24853",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Jul 24 08:31:06 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2017:CIVz,
  author =       "Anonymous",
  title =        "Cover Image, Volume 38, Issue 24",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "24",
  pages =        "i--i",
  day =          "15",
  month =        sep,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24901",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sun Oct 1 09:37:21 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2017:IIx,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "24",
  pages =        "2057--2061",
  day =          "15",
  month =        sep,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24576",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sun Oct 1 09:37:21 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Karton:2017:WDH,
  author =       "Amir Karton and Nitai Sylvetsky and Jan M. L. Martin",
  title =        "{W4-17}: a diverse and high-confidence dataset of
                 atomization energies for benchmarking high-level
                 electronic structure methods",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "24",
  pages =        "2063--2075",
  day =          "15",
  month =        sep,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24854",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sun Oct 1 09:37:21 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Diaz:2017:END,
  author =       "Silvia D{\'\i}az and Mateusz Z. Brela and Soledad
                 Guti{\'e}rrez-Oliva and Alejandro Toro-Labb{\'e} and
                 Artur Michalak",
  title =        "{ETS-NOCV} Decomposition of the Reaction Force: The
                 {HCN\slash CNH} Isomerization Reaction Assisted by
                 Water",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "24",
  pages =        "2076--2087",
  day =          "15",
  month =        sep,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24856",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sun Oct 1 09:37:21 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Evarestov:2017:FPM,
  author =       "Robert A. Evarestov and Andrei V. Bandura and Vitaly
                 V. Porsev and Alexey V. Kovalenko",
  title =        "First-principles modeling of hafnia-based nanotubes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "24",
  pages =        "2088--2099",
  day =          "15",
  month =        sep,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24849",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sun Oct 1 09:37:21 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Pang:2017:GAM,
  author =       "Yujia Pang and Wenliang Li and Jingping Zhang",
  title =        "Gas adsorption in {Mg}-porphyrin-based porous organic
                 frameworks: a computational simulation by
                 first-principles derived force field",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "24",
  pages =        "2100--2107",
  day =          "15",
  month =        sep,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24858",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sun Oct 1 09:37:21 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Hrsak:2017:OTN,
  author =       "Dalibor Hr{\v{s}}ak and J{\'o}gvan Magnus Haugaard
                 Olsen and Jacob Kongsted",
  title =        "Optimization and transferability of non-electrostatic
                 repulsion in the polarizable density embedding model",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "24",
  pages =        "2108--2117",
  day =          "15",
  month =        sep,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24859",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sun Oct 1 09:37:21 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Pedregal:2017:SNU,
  author =       "Jaime Rodr{\'\i}guez-Guerra Pedregal and Giuseppe
                 Sciortino and Jordi Guasp and Mart{\'\i} Municoy and
                 Jean-Didier Mar{\'e}chal",
  title =        "Software News and Updates: {GaudiMM}: a modular
                 multi-objective platform for molecular modeling",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "24",
  pages =        "2118--2126",
  day =          "15",
  month =        sep,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24847",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sun Oct 1 09:37:21 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Steinmann:2017:LEM,
  author =       "Stephan N. Steinmann and Paul Fleurat-Lessard and
                 Andreas W. G{\"o}tz and Carine Michel and Rodrigo
                 Ferreira de Morais and Philippe Sautet",
  title =        "Letters to the {Editor}: Molecular mechanics models
                 for the image charge, a comment on {``Including image
                 charge effects in the molecular dynamics simulations of
                 molecules on metal surfaces''}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "24",
  pages =        "2127--2129",
  day =          "15",
  month =        sep,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24861",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sun Oct 1 09:37:21 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  note =         "See reply \cite{Corni:2017:LER}.",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Corni:2017:LER,
  author =       "Stefano Corni",
  title =        "Letters to the {Editor}: Reply to {``Molecular
                 mechanics models for the image charge''}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "24",
  pages =        "2130--2133",
  day =          "15",
  month =        sep,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24855",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sun Oct 1 09:37:21 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  note =         "See \cite{Steinmann:2017:LEM}.",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2017:CIVba,
  author =       "Anonymous",
  title =        "Cover Image, Volume 38, Issue 25",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "25",
  pages =        "i--i",
  day =          "30",
  month =        sep,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24909",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sun Oct 1 09:37:22 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2017:IIy,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "25",
  pages =        "2135--2139",
  day =          "30",
  month =        sep,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24644",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sun Oct 1 09:37:22 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Weber:2017:IIR,
  author =       "Fabian Weber and Emad F. Aziz and Annika Bande",
  title =        "Interdependence of {ICD} rates in paired quantum dots
                 on geometry",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "25",
  pages =        "2141--2150",
  day =          "30",
  month =        sep,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24843",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sun Oct 1 09:37:22 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Campetella:2017:CTE,
  author =       "Marco Campetella and Federica Maschietto and Mike J.
                 Frisch and Giovanni Scalmani and Ilaria Ciofini and
                 Carlo Adamo",
  title =        "Charge transfer excitations in {TDDFT}: a ghost-hunter
                 index",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "25",
  pages =        "2151--2156",
  day =          "30",
  month =        sep,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24862",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sun Oct 1 09:37:22 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Siegbahn:2017:CSC,
  author =       "Per E. M. Siegbahn and Xichen Li",
  title =        "Cluster size convergence for the energetics of the
                 oxygen evolving complex in {PSII}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "25",
  pages =        "2157--2160",
  day =          "30",
  month =        sep,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24863",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sun Oct 1 09:37:22 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Namsani:2017:IPS,
  author =       "Sadanandam Namsani and Bhasker Gahtori and Sushil
                 Auluck and Jayant K. Singh",
  title =        "An interaction potential to study the thermal
                 structure evolution of a thermoelectric material: {$
                 \beta $-Cu$_2$Se}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "25",
  pages =        "2161--2170",
  day =          "30",
  month =        sep,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24865",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sun Oct 1 09:37:22 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Gruden:2017:BDF,
  author =       "Maja Gruden and Ljubica Andjeklovi{\'c} and
                 Akkarapattiakal Kuriappan Jissy and Stepan
                 Stepanovi{\'c} and Matija Zlatar and Qiang Cui and
                 Marcus Elstner",
  title =        "Benchmarking density functional tight binding models
                 for barrier heights and reaction energetics of organic
                 molecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "25",
  pages =        "2171--2185",
  day =          "30",
  month =        sep,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24866",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sun Oct 1 09:37:22 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Sandhiya:2017:BHH,
  author =       "Lakshmanan Sandhiya and Hendrik Zipse",
  title =        "{O--O} bond homolysis in hydrogen peroxide",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "25",
  pages =        "2186--2192",
  day =          "30",
  month =        sep,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24870",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sun Oct 1 09:37:22 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Kobayashi:2017:SNU,
  author =       "Chigusa Kobayashi and Jaewoon Jung and Yasuhiro
                 Matsunaga and Takaharu Mori and Tadashi Ando and Koichi
                 Tamura and Motoshi Kamiya and Yuji Sugita",
  title =        "Software News and Updates: {GENESIS 1.1}: a
                 hybrid-parallel molecular dynamics simulator with
                 enhanced sampling algorithms on multiple computational
                 platforms",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "25",
  pages =        "2193--2206",
  day =          "30",
  month =        sep,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24874",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sun Oct 1 09:37:22 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2017:CIVbb,
  author =       "Anonymous",
  title =        "Cover Image, Volume 38, Issue 26",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "26",
  pages =        "i--i",
  day =          "5",
  month =        oct,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24921",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sun Oct 1 09:37:22 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2017:IIz,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "26",
  pages =        "2207--2211",
  day =          "5",
  month =        oct,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24580",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sun Oct 1 09:37:22 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Suzuki:2017:MMT,
  author =       "Kimichi Suzuki and Keiji Morokuma and Satoshi Maeda",
  title =        "Multistructural microiteration technique for geometry
                 optimization and reaction path calculation in large
                 systems",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "26",
  pages =        "2213--2221",
  day =          "5",
  month =        oct,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24857",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sun Oct 1 09:37:22 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Deng:2017:EMC,
  author =       "Shi Deng and Qiantao Wang and Pengyu Ren",
  title =        "Estimating and modeling charge transfer from the
                 {SAPT} induction energy",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "26",
  pages =        "2222--2231",
  day =          "5",
  month =        oct,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24864",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sun Oct 1 09:37:22 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Rakhi:2017:DSD,
  author =       "Ramachandran Rakhi and Cherumuttathu H. Suresh",
  title =        "A {DFT} study on 1,4-dihydro-1,4-azaborinine annulated
                 linear polyacenes: Absorption spectra, singlet-triplet
                 energy gap, aromaticity, and {HOMO--LUMO} energy
                 modulation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "26",
  pages =        "2232--2240",
  day =          "5",
  month =        oct,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24868",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sun Oct 1 09:37:22 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Dang:2017:FSW,
  author =       "Jing-Shuang Dang and Wei-Wei Wang and Jia-Jia Zheng
                 and Shigeru Nagase and Xiang Zhao",
  title =        "Formation of {Stone--Wales} edge: Multistep
                 reconstruction and growth mechanisms of zigzag
                 nanographene",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "26",
  pages =        "2241--2247",
  day =          "5",
  month =        oct,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24871",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sun Oct 1 09:37:22 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Bose:2017:IED,
  author =       "Samik Bose and Debashree Ghosh",
  title =        "An interaction energy driven biased sampling
                 technique: a faster route to ionization spectra in
                 condensed phase",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "26",
  pages =        "2248--2257",
  day =          "5",
  month =        oct,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24875",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sun Oct 1 09:37:22 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Borpuzari:2017:NNT,
  author =       "Manash Protim Borpuzari and Rahul Kar",
  title =        "A new nonempirical tuning scheme with single
                 self-consistent field calculation: Comparison with
                 global and {IP}-tuned range-separated functional",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "26",
  pages =        "2258--2267",
  day =          "5",
  month =        oct,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24876",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sun Oct 1 09:37:22 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Cao:2017:MII,
  author =       "Shanshan Cao and Haiyan Yuan and Yang Yang and Mang
                 Wang and Xiaoying Zhang and Jingping Zhang",
  title =        "Mechanistic investigation inspired ``on water''
                 reaction for hydrobromic acid-catalyzed
                 {Friedel--Crafts}-type reaction of $ \beta $-naphthol
                 and formaldehyde",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "26",
  pages =        "2268--2275",
  day =          "5",
  month =        oct,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24877",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sun Oct 1 09:37:22 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Lucke:2017:EPB,
  author =       "Andreas L{\"u}cke and Uwe Gerstmann and Thomas D.
                 K{\"u}hne and Wolf G. Schmidt",
  title =        "Efficient {PAW}-based bond strength analysis for
                 understanding the {In\slash Si(111)}($ 8 \times 2$)--($
                 4 \times 1$) phase transition",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "26",
  pages =        "2276--2282",
  day =          "5",
  month =        oct,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24878",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sun Oct 1 09:37:22 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2017:CIVbc,
  author =       "Anonymous",
  title =        "Cover Image, Volume 38, Issue 27",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "27",
  pages =        "i--i",
  day =          "15",
  month =        oct,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25059",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sun Oct 1 09:37:23 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2017:IIba,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "27",
  pages =        "2283--2287",
  day =          "15",
  month =        oct,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24648",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sun Oct 1 09:37:23 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Yuan:2017:DSM,
  author =       "Haiyan Yuan and Pin Xiao and Yiying Zheng and Jingping
                 Zhang",
  title =        "{DFT} studies on the mechanism of
                 {Ag$_2$CO$_3$}-catalyzed hydroazidation of unactivated
                 terminal alkynes with {TMS-N$_3$}: an insight into the
                 silver({I}) activation mode",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "27",
  pages =        "2289--2297",
  day =          "15",
  month =        oct,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24879",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sun Oct 1 09:37:23 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Chen:2017:CMF,
  author =       "Changjun Chen",
  title =        "Constructing a multidimensional free energy surface
                 like a spider weaving a web",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "27",
  pages =        "2298--2306",
  day =          "15",
  month =        oct,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24881",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sun Oct 1 09:37:23 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Chan:2017:CFS,
  author =       "Bun Chan and Yukio Kawashima and Kimihiko Hirao",
  title =        "Correlation functional in screened-exchange density
                 functional theory procedures",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "27",
  pages =        "2307--2315",
  day =          "15",
  month =        oct,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24882",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sun Oct 1 09:37:23 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Heuser:2017:ANE,
  author =       "Johannes Heuser and Sebastian H{\"o}fener",
  title =        "Analytical nuclear excited-state gradients for the
                 {Tamm--Dancoff} approximation using uncoupled
                 frozen-density embedding",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "27",
  pages =        "2316--2325",
  day =          "15",
  month =        oct,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24885",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sun Oct 1 09:37:23 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Chen:2017:APE,
  author =       "Jun Chen and Neil Qiang Su and Xin Xu and Dong H.
                 Zhang",
  title =        "Accurate potential energy surfaces for hydrogen
                 abstraction reactions: a benchmark study on the {XYG3}
                 doubly hybrid density functional",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "27",
  pages =        "2326--2334",
  day =          "15",
  month =        oct,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24886",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sun Oct 1 09:37:23 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Beu:2017:CFF,
  author =       "Titus Adrian Beu and Alexandra Farca{\c{s}}",
  title =        "{CHARMM} force field and molecular dynamics
                 simulations of protonated polyethylenimine",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "27",
  pages =        "2335--2348",
  day =          "15",
  month =        oct,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24890",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sun Oct 1 09:37:23 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Huhn:2017:IES,
  author =       "Carolin H{\"u}hn and Andreas Erlebach and Dorothea Mey
                 and Lothar Wondraczek and Marek Sierka",
  title =        "Ab {Initio} energetics of {SiO} bond cleavage",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "27",
  pages =        "2349--2353",
  day =          "15",
  month =        oct,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24892",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sun Oct 1 09:37:23 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Hsu:2017:SNU,
  author =       "Pin-Chia Hsu and Bart M. H. Bruininks and Damien
                 Jefferies and Paulo Cesar Telles de Souza and Jumin Lee
                 and Dhilon S. Patel and Siewert J. Marrink and Yifei Qi
                 and Syma Khalid and Wonpil Im",
  title =        "Software News and Updates: {CHARMM-GUI Martini Maker}
                 for modeling and simulation of complex bacterial
                 membranes with lipopolysaccharides",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "27",
  pages =        "2354--2363",
  day =          "15",
  month =        oct,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24895",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sun Oct 1 09:37:23 MDT 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2017:CIVbd,
  author =       "Anonymous",
  title =        "Cover Image, Volume 38, Issue 28",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "28",
  pages =        "i--i",
  day =          "30",
  month =        oct,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25063",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 30 08:26:11 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2017:IIbb,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "28",
  pages =        "2365--2369",
  day =          "30",
  month =        oct,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24584",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 30 08:26:11 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{daSilva:2017:TSS,
  author =       "Vitor H. Menezes da Silva and Ana Paula de Lima
                 Batista and Oscar Navarro and Ataualpa A. C. Braga",
  title =        "Theoretical study on selectivity trends in
                 ({$N$}-heterocyclic carbene)-{Pd} catalyzed
                 {Mizoroki--Heck} reactions: Exploring density
                 functionals methods and molecular models",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "28",
  pages =        "2371--2377",
  day =          "30",
  month =        oct,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24867",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 30 08:26:11 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Hermann:2017:OSF,
  author =       "Gunter Hermann and Vincent Pohl and Jean Christophe
                 Tremblay",
  title =        "An open-source framework for analyzing {$N$}-electron
                 dynamics. {II}. {Hybrid} density functional
                 theory\slash configuration interaction methodology",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "28",
  pages =        "2378--2387",
  day =          "30",
  month =        oct,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24896",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 30 08:26:11 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/gnu.bib;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Liu:2017:TSS,
  author =       "Xiang-Yang Liu and Pin Xiao and Wei-Hai Fang and
                 Ganglong Cui",
  title =        "Theoretical studies of spin state-specific $ [2 + 2] $
                 and $ [5 + 2] $ photocycloaddition reactions of
                 $n$-(1-penten-5-yl)maleimide",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "28",
  pages =        "2388--2395",
  day =          "30",
  month =        oct,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24897",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 30 08:26:11 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Villa:2017:CPA,
  author =       "Francesco Villa and David Mignon and Savvas
                 Polydorides and Thomas Simonson",
  title =        "Comparing pairwise-additive and many-body generalized
                 {Born} models for acid\slash base calculations and
                 protein design",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "28",
  pages =        "2396--2410",
  day =          "30",
  month =        oct,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24898",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 30 08:26:11 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Tanaka:2017:SPS,
  author =       "Yuichi Tanaka and Yukio Kawashima and Norio Yoshida
                 and Haruyuki Nakano",
  title =        "Solvatochromism and preferential solvation of
                 {Brooker}'s merocyanine in water--methanol mixtures",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "28",
  pages =        "2411--2419",
  day =          "30",
  month =        oct,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24902",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 30 08:26:11 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Snamina:2017:PAM,
  author =       "Mateusz Snamina and Grzegorz Mazur and Piotr
                 Petelenz",
  title =        "Partial atomic multipoles for internally consistent
                 microelectrostatic calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "28",
  pages =        "2420--2429",
  day =          "30",
  month =        oct,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24903",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 30 08:26:11 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Liang:2017:PRP,
  author =       "Guangchao Liang and Nathan J. DeYonker and Xuan Zhao
                 and Charles Edwin Webster",
  title =        "Prediction of the reduction potential in
                 transition-metal containing complexes: How expensive?
                 {For} what accuracy?",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "28",
  pages =        "2430--2438",
  day =          "30",
  month =        oct,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24894",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 30 08:26:11 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Lervik:2017:SNU,
  author =       "Anders Lervik and Enrico Riccardi and Titus S. van
                 Erp",
  title =        "Software News and Updates: {PyRETIS}: a well-done,
                 medium-sized {Python} library for rare events",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "28",
  pages =        "2439--2451",
  day =          "30",
  month =        oct,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24900",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 30 08:26:11 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 https://www.math.utah.edu/pub/tex/bib/python.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2017:CIVbe,
  author =       "Anonymous",
  title =        "Cover Image, Volume 38, Issue 29",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "29",
  pages =        "i--i",
  day =          "5",
  month =        nov,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25075",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 30 08:26:11 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2017:IIbc,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "29",
  pages =        "2453--2457",
  day =          "5",
  month =        nov,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24652",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 30 08:26:11 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Maxwell:2017:URR,
  author =       "Peter I. Maxwell and Paul L. A. Popelier",
  title =        "Unfavorable regions in the {Ramachandran} plot: Is it
                 really steric hindrance? {The} interacting quantum
                 atoms perspective",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "29",
  pages =        "2459--2474",
  day =          "5",
  month =        nov,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24904",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 30 08:26:11 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Ibrahim:2017:ESM,
  author =       "Ismail A. M. Ibrahim",
  title =        "Electronic structure, magnetic properties, and mixed
                 valence character of {Ce$_2$Ni$_3$Si$_5$} from first
                 principles calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "29",
  pages =        "2475--2480",
  day =          "5",
  month =        nov,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24906",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 30 08:26:11 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Huang:2017:IIV,
  author =       "Chao Huang and Wenjian Liu and Yunlong Xiao and Mark
                 R. Hoffmann",
  title =        "{iVI}: an iterative vector interaction method for
                 large eigenvalue problems",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "29",
  pages =        "2481--2499",
  day =          "5",
  month =        nov,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24907",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 30 08:26:11 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  note =         "See erratum \cite{Huang:2018:EII}.",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Meitei:2017:IIS,
  author =       "Oinam Romesh Meitei and Andreas He{\ss}elmann",
  title =        "Intramolecular interactions in sterically crowded
                 hydrocarbon molecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "29",
  pages =        "2500--2508",
  day =          "5",
  month =        nov,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24908",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 30 08:26:11 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Michael:2017:SMN,
  author =       "Eleni Michael and Savvas Polydorides and Thomas
                 Simonson and Georgios Archontis",
  title =        "Simple models for nonpolar solvation: Parameterization
                 and testing",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "29",
  pages =        "2509--2519",
  day =          "5",
  month =        nov,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24910",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 30 08:26:11 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Nakano:2017:CIH,
  author =       "Masahiko Nakano and Takeshi Yoshikawa and So Hirata
                 and Junji Seino and Hiromi Nakai",
  title =        "Computerized implementation of higher-order
                 electron-correlation methods and their linear-scaling
                 divide-and-conquer extensions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "29",
  pages =        "2520--2527",
  day =          "5",
  month =        nov,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24912",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 30 08:26:11 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Chakraborty:2017:ESI,
  author =       "Rahul Chakraborty and Samik Bose and Debashree Ghosh",
  title =        "Effect of solvation on the ionization of guanine
                 nucleotide: a hybrid {QM\slash EFP} study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "29",
  pages =        "2528--2537",
  day =          "5",
  month =        nov,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24913",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 30 08:26:11 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Mills:2017:SNU,
  author =       "Matthew J. L. Mills and Kenneth L. Sale and Blake A.
                 Simmons and Paul L. A. Popelier",
  title =        "Software News and Updates: {Rhorix}: an interface
                 between quantum chemical topology and the {$3$D}
                 graphics program blender",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "29",
  pages =        "2538--2552",
  day =          "5",
  month =        nov,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25054",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 30 08:26:11 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2017:CIVbf,
  author =       "Anonymous",
  title =        "Cover Image, Volume 38, Issue 30",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "30",
  pages =        "i--i",
  day =          "15",
  month =        nov,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25078",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 30 08:26:12 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2017:IIbd,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "30",
  pages =        "2553--2557",
  day =          "15",
  month =        nov,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24588",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 30 08:26:12 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Ishizuka:2017:ECI,
  author =       "Ryosuke Ishizuka and Nobuyuki Matubayasi",
  title =        "Effective charges of ionic liquid determined
                 self-consistently through combination of molecular
                 dynamics simulation and density-functional theory",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "30",
  pages =        "2559--2569",
  day =          "15",
  month =        nov,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24880",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 30 08:26:12 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{McConnell:2017:IRC,
  author =       "Sean McConnell and Johannes K{\"a}stner",
  title =        "Instanton rate constant calculations close to and
                 above the crossover temperature",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "30",
  pages =        "2570--2580",
  day =          "15",
  month =        nov,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24914",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 30 08:26:12 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Evarestov:2017:PSE,
  author =       "Robert A. Evarestov and Andrei V. Bandura and Vitaly
                 V. Porsev and Alexey V. Kovalenko",
  title =        "Phonon spectra, electronic, and thermodynamic
                 properties of {WS$_2$} nanotubes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "30",
  pages =        "2581--2593",
  day =          "15",
  month =        nov,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24916",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 30 08:26:12 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Charistos:2017:COC,
  author =       "Nickolas D. Charistos and Anastasios G. Papadopoulos
                 and Thomas A. Nikopoulos and Alvaro Mu{\~n}oz-Castro
                 and Michael P. Sigalas",
  title =        "Canonical orbital contributions to the magnetic fields
                 induced by global and local diatropic and paratropic
                 ring currents",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "30",
  pages =        "2594--2604",
  day =          "15",
  month =        nov,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24917",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 30 08:26:12 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Dahanayake:2017:EES,
  author =       "Jayangika N. Dahanayake and Chandana Kasireddy and
                 Jonathan M. Ellis and Derek Hildebrandt and Olivia A.
                 Hull and Joseph P. Karnes and Dylan Morlan and Katie R.
                 Mitchell-Koch",
  title =        "Evaluating electronic structure methods for accurate
                 calculation of {$^{19}$F} chemical shifts in
                 fluorinated amino acids",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "30",
  pages =        "2605--2617",
  day =          "15",
  month =        nov,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24919",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 30 08:26:12 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Pracht:2017:AEQ,
  author =       "Philipp Pracht and Christoph Alexander Bauer and
                 Stefan Grimme",
  title =        "Automated and efficient quantum chemical determination
                 and energetic ranking of molecular protonation sites",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "30",
  pages =        "2618--2631",
  day =          "15",
  month =        nov,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24922",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 30 08:26:12 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Lee:2017:EIS,
  author =       "Kuo Hao Lee and Jianhan Chen",
  title =        "Efficacy of independence sampling in replica exchange
                 simulations of ordered and disordered proteins",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "30",
  pages =        "2632--2640",
  day =          "15",
  month =        nov,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24923",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 30 08:26:12 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Allen:2017:CND,
  author =       "William J. Allen and Brian C. Fochtman and Trent E.
                 Balius and Robert C. Rizzo",
  title =        "Customizable de novo design strategies for {DOCK}:
                 Application to {HIVgp41} and other therapeutic
                 targets",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "30",
  pages =        "2641--2663",
  day =          "15",
  month =        nov,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25052",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 30 08:26:12 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2017:CIVbg,
  author =       "Anonymous",
  title =        "Cover Image, Volume 38, Issue 31",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "31",
  pages =        "i--i",
  day =          "5",
  month =        dec,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25087",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 30 08:26:12 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2017:IIbe,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "31",
  pages =        "2665--2670",
  day =          "5",
  month =        dec,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24656",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 30 08:26:12 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Harada:2017:TSP,
  author =       "Ryuhei Harada and Yasuteru Shigeta",
  title =        "Temperature-shuffled parallel cascade selection
                 molecular dynamics accelerates the structural
                 transitions of proteins",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "31",
  pages =        "2671--2674",
  day =          "5",
  month =        dec,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25060",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 30 08:26:12 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Schleder:2017:DCB,
  author =       "Gabriel R. Schleder and Adalberto Fazzio and Jeverson
                 T. Arantes",
  title =        "Dynamic covalent bond from first principles:
                 Diarylbibenzofuranone structural, electronic, and
                 oxidation studies",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "31",
  pages =        "2675--2679",
  day =          "5",
  month =        dec,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24899",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 30 08:26:12 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Sebesta:2017:IMC,
  author =       "Filip {\v{S}}ebesta and Mateusz Z. Brela and Silvia
                 Diaz and Sebastian Miranda and Jane S. Murray and
                 Soledad Guti{\'e}rrez-Oliva and Alejandro
                 Toro-Labb{\'e} and Artur Michalak and Jaroslav V.
                 Burda",
  title =        "The influence of the metal cations and microhydration
                 on the reaction trajectory of the {N$_3$O$_2$} thymine
                 proton transfer: Quantum mechanical study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "31",
  pages =        "2680--2692",
  day =          "5",
  month =        dec,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24911",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 30 08:26:12 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Achazi:2017:CSS,
  author =       "Andreas J. Achazi and Dirk Andrae and Hans-Ulrich
                 Reissig and Beate Paulus",
  title =        "A computational study of samarium diiodide-induced
                 cyclizations of {$N$}-oxoalkyl-substituted methyl
                 indole-$3$-carboxylates --- a rationale of the
                 diastereoselectivity",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "31",
  pages =        "2693--2700",
  day =          "5",
  month =        dec,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25055",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 30 08:26:12 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Coe:2017:ICS,
  author =       "Jeremy P. Coe and Nuno M. S. Almeida and Martin J.
                 Paterson",
  title =        "Investigation of challenging spin systems using {Monte
                 Carlo} configuration interaction and the density matrix
                 renormalization group",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "31",
  pages =        "2701--2712",
  day =          "5",
  month =        dec,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25057",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 30 08:26:12 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Ghersi:2017:CQR,
  author =       "Dario Ghersi and Abhishek Parakh and Mihaly Mezei",
  title =        "Comparison of a quantum random number generator with
                 pseudorandom number generators for their use in
                 molecular {Monte Carlo} simulations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "31",
  pages =        "2713--2720",
  day =          "5",
  month =        dec,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25065",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 30 08:26:12 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 https://www.math.utah.edu/pub/tex/bib/prng.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Khanjari:2017:ANB,
  author =       "Neda Khanjari and Hossein Eslami and Florian
                 M{\"u}ller-Plathe",
  title =        "Adaptive-numerical-bias metadynamics",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "31",
  pages =        "2721--2729",
  day =          "5",
  month =        dec,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25066",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 30 08:26:12 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Karczynska:2017:EMQ,
  author =       "Agnieszka S. Karczy{\'n}ska and Cezary Czaplewski and
                 Pawe{\l} Krupa and Magdalena A. Mozolewska and
                 Keehyoung Joo and Jooyoung Lee and Adam Liwo",
  title =        "Ergodicity and model quality in template-restrained
                 canonical and temperature\slash {Hamiltonian} replica
                 exchange coarse-grained molecular dynamics simulations
                 of proteins",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "31",
  pages =        "2730--2746",
  day =          "5",
  month =        dec,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25070",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 30 08:26:12 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2017:CIVbh,
  author =       "Anonymous",
  title =        "Cover Image, Volume 38, Issue 32",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "32",
  pages =        "i--i",
  day =          "15",
  month =        dec,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25103",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 30 08:26:12 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2017:IIbf,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "32",
  pages =        "2747--2751",
  day =          "15",
  month =        dec,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24592",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 30 08:26:12 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Amaouch:2017:BPH,
  author =       "Mohamed Amaouch and Dumitru-Claudiu Sergentu and David
                 Steinmetz and R{\'e}mi Maurice and Nicolas Galland and
                 Julien Pilm{\'e}",
  title =        "The bonding picture in hypervalent {XF$_3$ (X = Cl,
                 Br, I, At)} fluorides revisited with quantum chemical
                 topology",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "32",
  pages =        "2753--2762",
  day =          "15",
  month =        dec,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24905",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 30 08:26:12 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Sode:2017:DFM,
  author =       "Olaseni Sode and Jasmine N. Cherry",
  title =        "Development of a Flexible-Monomer Two-Body Carbon
                 Dioxide Potential and Its Application to Clusters up to
                 {(CO$_2$)$_{13}$}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "32",
  pages =        "2763--2774",
  day =          "15",
  month =        dec,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25053",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 30 08:26:12 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Piccardo:2017:FPA,
  author =       "Matteo Piccardo and Alessandro Soncini",
  title =        "A full-pivoting algorithm for the {Cholesky}
                 decomposition of two-electron repulsion and spin-orbit
                 coupling integrals",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "32",
  pages =        "2775--2783",
  day =          "15",
  month =        dec,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25062",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 30 08:26:12 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Ferreira:2017:TCP,
  author =       "Liz{\'e}-Mari Ferreira and Alan Eaby and Jan Dillen",
  title =        "The topology of the {Coulomb} potential density. {A}
                 comparison with the electron density, the virial energy
                 density, and the {Ehrenfest} force density",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "32",
  pages =        "2784--2790",
  day =          "15",
  month =        dec,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25071",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 30 08:26:12 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{DasGupta:2017:CAF,
  author =       "Debarati DasGupta and Varun Mandalaparthy and
                 Bhyravabhotla Jayaram",
  title =        "A component analysis of the free energies of folding
                 of 35 proteins: a consensus view on the thermodynamics
                 of folding at the molecular level",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "32",
  pages =        "2791--2801",
  day =          "15",
  month =        dec,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25072",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 30 08:26:12 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Varadwaj:2017:HOI,
  author =       "Arpita Varadwaj and Pradeep R. Varadwaj and Koichi
                 Yamashita",
  title =        "Hybrid organic--inorganic {CH$_3$ NH$_3$ PbI$_3$}
                 perovskite building blocks: Revealing ultra-strong
                 hydrogen bonding and {Mulliken} inner complexes and
                 their implications in materials design",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "32",
  pages =        "2802--2818",
  day =          "15",
  month =        dec,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25073",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 30 08:26:12 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Torrent-Sucarrat:2017:RDM,
  author =       "Miquel Torrent-Sucarrat and Sara Navarro and Fernando
                 P. Coss{\'\i}o and Josep M. Anglada and Josep M. Luis",
  title =        "Relevance of the {DFT} method to study expanded
                 porphyrins with different topologies",
  journal =      j-J-COMPUT-CHEM,
  volume =       "38",
  number =       "32",
  pages =        "2819--2828",
  day =          "15",
  month =        dec,
  year =         "2017",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25074",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 30 08:26:12 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2018:CIVa,
  author =       "Anonymous",
  title =        "Cover Image, Volume 39, Issue 1",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "1",
  pages =        "i--i",
  day =          "5",
  month =        jan,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25108",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 30 08:26:13 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2018:CIVb,
  author =       "Anonymous",
  title =        "Cover Image, Volume 39, Issue 1",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "1",
  pages =        "ii--ii",
  day =          "5",
  month =        jan,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25119",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 30 08:26:13 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2018:IIa,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "1",
  pages =        "1--5",
  day =          "5",
  month =        jan,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24924",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 30 08:26:13 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Adam:2018:RCF,
  author =       "Suliman Adam and Michaela Knapp-Mohammady and Jun Yi
                 and Ana-Nicoleta Bondar",
  title =        "Revised {CHARMM} force field parameters for
                 iron-containing cofactors of photosystem {II}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "1",
  pages =        "7--20",
  day =          "5",
  month =        jan,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24918",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 30 08:26:13 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Pelloni:2018:PCM,
  author =       "Stefano Pelloni and Paolo Lazzeretti",
  title =        "Polygonal current models for polycyclic aromatic
                 hydrocarbons and graphene sheets of various shapes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "1",
  pages =        "21--34",
  day =          "5",
  month =        jan,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25076",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 30 08:26:13 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Hamilton:2018:PGR,
  author =       "John Hamilton and Evangelia Kotsikorou",
  title =        "Parameterization of the {GPR119} Receptor Agonist
                 {AR231453}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "1",
  pages =        "35--41",
  day =          "5",
  month =        jan,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25079",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 30 08:26:13 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Sciortino:2018:PIM,
  author =       "Giuseppe Sciortino and Jaime Rodr{\'\i}guez-Guerra
                 Pedregal and Agust{\'\i} Lled{\'o}s and Eugenio
                 Garribba and Jean-Didier Mar{\'e}chal",
  title =        "Prediction of the interaction of metallic moieties
                 with proteins: an update for protein-ligand docking
                 techniques",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "1",
  pages =        "42--51",
  day =          "5",
  month =        jan,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25080",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 30 08:26:13 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Alvarez-Thon:2018:IGP,
  author =       "Luis Alvarez-Thon and Liliana Mammino",
  title =        "Information on Gas-Phase Diatomic Molecules from
                 Magnetically Induced Current Densities",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "1",
  pages =        "52--60",
  day =          "5",
  month =        jan,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25083",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 30 08:26:13 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Matsumoto:2018:SNU,
  author =       "Masakazu Matsumoto and Takuma Yagasaki and Hideki
                 Tanaka",
  title =        "Software News and Updates: {GenIce}:
                 Hydrogen-Disordered Ice Generator",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "1",
  pages =        "61--64",
  day =          "5",
  month =        jan,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25077",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 30 08:26:13 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2018:CIVc,
  author =       "Anonymous",
  title =        "Cover Image, Volume 39, Issue 2",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "2",
  pages =        "i--i",
  day =          "15",
  month =        jan,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25116",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 30 08:26:13 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2018:IIb,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "2",
  pages =        "65--69",
  day =          "15",
  month =        jan,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24928",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 30 08:26:13 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Cuevas-Flores:2018:NIB,
  author =       "Ma del Refugio Cuevas-Flores and Marco Antonio
                 Garcia-Revilla and Massimiliano Bartolomei",
  title =        "Noncovalent interactions between cisplatin and
                 graphene prototypes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "2",
  pages =        "71--80",
  day =          "15",
  month =        jan,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24920",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 30 08:26:13 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Steenbock:2018:TAA,
  author =       "Torben Steenbock and Carmen Herrmann",
  title =        "Toward an automated analysis of exchange pathways in
                 spin-coupled systems",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "2",
  pages =        "81--92",
  day =          "15",
  month =        jan,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25081",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 30 08:26:13 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Cabaleiro-Lago:2018:DCC,
  author =       "Enrique M. Cabaleiro-Lago and Berta Fern{\'a}ndez and
                 Jes{\'u}s Rodr{\'\i}guez-Otero",
  title =        "Dissecting the concave--convex $ \pi $--$ \pi $
                 interaction in corannulene and sumanene dimers:
                 {SAPT(DFT)} analysis and performance of {DFT}
                 dispersion-corrected methods",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "2",
  pages =        "93--104",
  day =          "15",
  month =        jan,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25084",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 30 08:26:13 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Nishimura:2018:PIE,
  author =       "Yoshifumi Nishimura and Hiromi Nakai",
  title =        "Parallel implementation of efficient charge--charge
                 interaction evaluation scheme in periodic
                 divide-and-conquer density-functional tight-binding
                 calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "2",
  pages =        "105--116",
  day =          "15",
  month =        jan,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25086",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 30 08:26:13 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Cao:2018:MAA,
  author =       "Xiaofang Cao and Chunying Rong and Aiguo Zhong and
                 Tian Lu and Shubin Liu",
  title =        "Molecular acidity: an accurate description with
                 information-theoretic approach in density functional
                 reactivity theory",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "2",
  pages =        "117--129",
  day =          "15",
  month =        jan,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25090",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 30 08:26:13 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Calborean:2018:CMP,
  author =       "Adrian Calborean and Cristian Morari and Pascale
                 Maldivi",
  title =        "Combined molecular and periodic {DFT} analysis of the
                 adsorption of {Co} macrocycles on graphene",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "2",
  pages =        "130--138",
  day =          "15",
  month =        jan,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25093",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 30 08:26:13 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2018:CIVd,
  author =       "Anonymous",
  title =        "Cover Image, Volume 39, Issue 3",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "3",
  pages =        "i--i",
  day =          "30",
  month =        jan,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25128",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 30 08:26:13 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2018:IIc,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "3",
  pages =        "139--142",
  day =          "30",
  month =        jan,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24932",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 30 08:26:13 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Imada:2018:DFS,
  author =       "Yasuhiro Imada and Haruki Nakamura and Yu Takano",
  title =        "Density functional study of porphyrin distortion
                 effects on redox potential of heme",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "3",
  pages =        "143--150",
  day =          "30",
  month =        jan,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25058",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 30 08:26:13 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Chakraborty:2018:CIT,
  author =       "Debdutta Chakraborty and Pratim Kumar Chattaraj",
  title =        "Confinement induced thermodynamic and kinetic
                 facilitation of some {Diels--Alder} reactions inside a
                 {CB[7]} cavitand",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "3",
  pages =        "151--160",
  day =          "30",
  month =        jan,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25094",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 30 08:26:13 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Chakraborty:2018:HGI,
  author =       "Debdutta Chakraborty and Pratim Kumar Chattaraj",
  title =        "Host--guest interactions between octa acid and
                 cations\slash nucleobases",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "3",
  pages =        "161--175",
  day =          "30",
  month =        jan,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25097",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 30 08:26:13 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Bronova:2018:SNU,
  author =       "Anna Bronova and Thomas Bredow and Robert Glaum and
                 Mark J. Riley and Werner Urland",
  title =        "Software News and Updates: {BonnMag}: Computer program
                 for ligand-field analysis of $ f^n $ systems within the
                 angular overlap model",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "3",
  pages =        "176--186",
  day =          "30",
  month =        jan,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25096",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 30 08:26:13 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2018:CIVe,
  author =       "Anonymous",
  title =        "Cover Image, Volume 39, Issue 4",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "4",
  pages =        "i--i",
  day =          "5",
  month =        feb,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25131",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 30 08:26:14 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2018:IId,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "4",
  pages =        "187--190",
  day =          "5",
  month =        feb,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24936",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 30 08:26:14 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Furmanchuk:2018:PSC,
  author =       "Al'ona Furmanchuk and James E. Saal and Jeff W. Doak
                 and Gregory B. Olson and Alok Choudhary and Ankit
                 Agrawal",
  title =        "Prediction of {Seebeck} coefficient for compounds
                 without restriction to fixed stoichiometry: a machine
                 learning approach",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "4",
  pages =        "191--202",
  day =          "5",
  month =        feb,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25067",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 30 08:26:14 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Sumi:2018:ARM,
  author =       "Tomonari Sumi and Yutaka Maruyama and Ayori Mitsutake
                 and Kenji Mochizuki and Kenichiro Koga",
  title =        "Application of reference-modified density functional
                 theory: Temperature and pressure dependences of
                 solvation free energy",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "4",
  pages =        "202--217",
  day =          "5",
  month =        feb,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25101",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 30 08:26:14 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Wang:2018:BPN,
  author =       "Bao Wang and Chengzhang Wang and Kedi Wu and Guo-Wei
                 Wei",
  title =        "Breaking the polar-nonpolar division in solvation free
                 energy prediction",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "4",
  pages =        "217--233",
  day =          "5",
  month =        feb,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25107",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 30 08:26:14 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Maeda:2018:SNU,
  author =       "Satoshi Maeda and Yu Harabuchi and Makito Takagi and
                 Kenichiro Saita and Kimichi Suzuki and Tomoya Ichino
                 and Yosuke Sumiya and Kanami Sugiyama and Yuriko Ono",
  title =        "Software News and Updates: Implementation and
                 performance of the artificial force induced reaction
                 method in the {GRRM17} program",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "4",
  pages =        "233--251",
  day =          "5",
  month =        feb,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25106",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 30 08:26:14 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2018:CIVf,
  author =       "Anonymous",
  title =        "Cover Image, Volume 39, Issue 5",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "5",
  pages =        "i--i",
  day =          "15",
  month =        feb,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25140",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 30 08:26:14 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2018:IIe,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "5",
  pages =        "251--254",
  day =          "15",
  month =        feb,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24940",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 30 08:26:14 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Godey:2018:EGT,
  author =       "Fran{\c{c}}ois Godey and Alexandre Fleury and Aziz
                 Ghoufi and Armand Soldera",
  title =        "The extent of the glass transition from molecular
                 simulation revealing an overcrank effect",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "5",
  pages =        "255--261",
  day =          "15",
  month =        feb,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25069",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 30 08:26:14 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Azadi:2018:NQE,
  author =       "Sam Azadi and Ranber Singh and Thomas D. K{\"u}hne",
  title =        "Nuclear quantum effects induce metallization of dense
                 solid molecular hydrogen",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "5",
  pages =        "262--268",
  day =          "15",
  month =        feb,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25104",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 30 08:26:14 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Abbaspour:2018:MDS,
  author =       "Mohsen Abbaspour and Hamed Akbarzadeh and Sirous
                 Salemi and Khodanazar Pirfalak",
  title =        "Molecular dynamics simulation of liquid water and ice
                 nanoclusters using a new effective {HFD}-like model",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "5",
  pages =        "269--278",
  day =          "15",
  month =        feb,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25105",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 30 08:26:14 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Jurinovich:2018:SNU,
  author =       "Sandro Jurinovich and Lorenzo Cupellini and Ciro A.
                 Guido and Benedetta Mennucci",
  title =        "Software News and Updates: {EXAT: EXcitonic Analysis
                 Tool}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "5",
  pages =        "279--286",
  day =          "15",
  month =        feb,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25118",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sat Dec 30 08:26:14 MST 2017",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2018:CIVg,
  author =       "Anonymous",
  title =        "Cover Image, Volume 39, Issue 6",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "6",
  pages =        "i--i",
  day =          "5",
  month =        mar,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25143",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sun Feb 18 07:51:11 MST 2018",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2018:IIf,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "6",
  pages =        "287--291",
  day =          "5",
  month =        mar,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24944",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sun Feb 18 07:51:11 MST 2018",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Tao:2018:CVS,
  author =       "Yunwen Tao and Wenli Zou and Dieter Cremer and Elfi
                 Kraka",
  title =        "Correlating the vibrational spectra of structurally
                 related molecules: a spectroscopic measure of
                 similarity",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "6",
  pages =        "293--306",
  day =          "5",
  month =        mar,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25109",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sun Feb 18 07:51:11 MST 2018",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Wang:2018:AHF,
  author =       "Ruixing Wang and Mikhail Ozhgibesov and Hajime Hirao",
  title =        "Analytical {Hessian} fitting schemes for efficient
                 determination of force-constant parameters in molecular
                 mechanics",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "6",
  pages =        "307--318",
  day =          "5",
  month =        mar,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25100",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sun Feb 18 07:51:11 MST 2018",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Murphy:2018:DSO,
  author =       "Paul Murphy and Jeremy P. Coe and Martin J. Paterson",
  title =        "Development of spin-orbit coupling for stochastic
                 configuration interaction techniques",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "6",
  pages =        "319--327",
  day =          "5",
  month =        mar,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25110",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sun Feb 18 07:51:11 MST 2018",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Calvello:2018:CIC,
  author =       "Simone Calvello and Matteo Piccardo and Shashank
                 Vittal Rao and Alessandro Soncini",
  title =        "{CERES}: an ab initio code dedicated to the
                 calculation of the electronic structure and magnetic
                 properties of lanthanide complexes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "6",
  pages =        "328--337",
  day =          "5",
  month =        mar,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25113",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sun Feb 18 07:51:11 MST 2018",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Huang:2018:EII,
  author =       "Chao Huang and Wenjian Liu and Yunlong Xiao and Mark
                 R. Hoffmann",
  title =        "Erratum: {``iVI: an iterative vector interaction
                 method for large eigenvalue problems'' [J. Comput.
                 Chem. {\bf 38}, 2481 (2017)]}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "6",
  pages =        "338--338",
  day =          "5",
  month =        mar,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25111",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sun Feb 18 07:51:11 MST 2018",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  note =         "See \cite{Huang:2017:IIV}.",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2018:CIVh,
  author =       "Anonymous",
  title =        "Cover Image, Volume 39, Issue 7",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "7",
  pages =        "i--i",
  day =          "15",
  month =        mar,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25147",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sun Feb 18 07:51:12 MST 2018",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2018:IIg,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "7",
  pages =        "339--342",
  day =          "15",
  month =        mar,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24948",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sun Feb 18 07:51:12 MST 2018",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Varadwaj:2018:DSP,
  author =       "Arpita Varadwaj and Pradeep R. Varadwaj and Koichi
                 Yamashita",
  title =        "Do surfaces of positive electrostatic potential on
                 different halogen derivatives in molecules attract?
                 {Like} attracting like!",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "7",
  pages =        "343--350",
  day =          "15",
  month =        mar,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25125",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sun Feb 18 07:51:12 MST 2018",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Bozkaya:2018:AEG,
  author =       "U{\u{g}}ur Bozkaya",
  title =        "Analytic energy gradients for orbital-optimized {MP3}
                 and {MP2.5} with the density-fitting approximation: an
                 efficient implementation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "7",
  pages =        "351--360",
  day =          "15",
  month =        mar,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25122",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sun Feb 18 07:51:12 MST 2018",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Ignjatovic:2018:CMG,
  author =       "Majda Misini Ignjatovi{\'c} and Paulius Mikulskis and
                 P{\"a}r S{\"o}derhjelm and Ulf Ryde",
  title =        "Can {MM\slash GBSA} calculations be sped up by system
                 truncation?",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "7",
  pages =        "361--372",
  day =          "15",
  month =        mar,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25120",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sun Feb 18 07:51:12 MST 2018",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Trumm:2018:IIM,
  author =       "Michael Trumm",
  title =        "On the isotropy of induced multipole moments in heavy
                 ion complexes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "7",
  pages =        "373--379",
  day =          "15",
  month =        mar,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25121",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sun Feb 18 07:51:12 MST 2018",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2018:CIVi,
  author =       "Anonymous",
  title =        "Cover Image, Volume 39, Issue 8",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "8",
  pages =        "i--i",
  day =          "30",
  month =        mar,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25172",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sun Feb 18 07:51:12 MST 2018",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2018:IIh,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "8",
  pages =        "381--385",
  day =          "30",
  month =        mar,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24952",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sun Feb 18 07:51:12 MST 2018",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Ivanova:2018:TLM,
  author =       "Nikoleta Ivanova and Anela Ivanova",
  title =        "Testing the limits of model membrane simulations ---
                 bilayer composition and pressure scaling",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "8",
  pages =        "387--396",
  day =          "30",
  month =        mar,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25117",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sun Feb 18 07:51:12 MST 2018",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Goel:2018:PDF,
  author =       "Himanshu Goel and Zachary W. Windom and Amber A.
                 Jackson and Neeraj Rai",
  title =        "Performance of density functionals for modeling vapor
                 liquid equilibria of {CO$_2$} and {SO$_2$}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "8",
  pages =        "397--406",
  day =          "30",
  month =        mar,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25123",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sun Feb 18 07:51:12 MST 2018",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Guruge:2018:BFP,
  author =       "Ivantha Guruge and Ghazaleh Taherzadeh and Jian Zhan
                 and Yaoqi Zhou and Yuedong Yang",
  title =        "{B}-factor profile prediction for {RNA} flexibility
                 using support vector machines",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "8",
  pages =        "407--411",
  day =          "30",
  month =        mar,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25124",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sun Feb 18 07:51:12 MST 2018",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Singh:2018:SPI,
  author =       "Krishna Kant Singh and Stephane Redon",
  title =        "Single-pass incremental force updates for adaptively
                 restrained molecular dynamics",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "8",
  pages =        "412--423",
  day =          "30",
  month =        mar,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25126",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sun Feb 18 07:51:12 MST 2018",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Tobias:2018:DTK,
  author =       "Roland T{\'o}bi{\'a}s and Attila G. Cs{\'a}sz{\'a}r
                 and L{\'a}szl{\'o} Gyevi-Nagy and Gyula Tasi",
  title =        "Definitive thermochemistry and kinetics of the
                 interconversions among conformers of $n$-butane and
                 $n$-pentane",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "8",
  pages =        "424--437",
  day =          "30",
  month =        mar,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25130",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sun Feb 18 07:51:12 MST 2018",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Kholod:2018:SNU,
  author =       "Yana Kholod and Michael DeFilippo and Brittany Reed
                 and Danielle Valdez and Grant Gillan and Dmytro
                 Kosenkov",
  title =        "Software News and Updates: Excitation energy transfer
                 pathways in light-harvesting proteins: Modeling with
                 {PyFREC}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "8",
  pages =        "438--449",
  day =          "30",
  month =        mar,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25134",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sun Feb 18 07:51:12 MST 2018",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2018:CIVj,
  author =       "Anonymous",
  title =        "Cover Image, Volume 39, Issue 9",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "9",
  pages =        "i--i",
  day =          "5",
  month =        apr,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25182",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sun Feb 18 07:51:13 MST 2018",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2018:IIi,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "9",
  pages =        "451--455",
  day =          "5",
  month =        apr,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24956",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sun Feb 18 07:51:13 MST 2018",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Gadre:2018:P,
  author =       "Shridhar R. Gadre and C. H. Suresh",
  title =        "Preface",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "9",
  pages =        "457--457",
  day =          "5",
  month =        apr,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25160",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sun Feb 18 07:51:13 MST 2018",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Bauza:2018:MEP,
  author =       "Antonio Bauz{\'a} and Saikat Kumar Seth and Antonio
                 Frontera",
  title =        "Molecular electrostatic potential and
                 ``atoms-in-molecules'' analyses of the interplay
                 between $ \pi $-hole and lone pair$ \cdots \pi $ \slash
                 {X--H$ \cdots \pi $ \slash metal$ \cdots \pi $}
                 interactions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "9",
  pages =        "458--463",
  day =          "5",
  month =        apr,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24869",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sun Feb 18 07:51:13 MST 2018",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Politzer:2018:HHS,
  author =       "Peter Politzer and Jane S. Murray",
  title =        "$ \sigma $-holes and $ \pi $-holes: Similarities and
                 differences",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "9",
  pages =        "464--471",
  day =          "5",
  month =        apr,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24891",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sun Feb 18 07:51:13 MST 2018",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Grabowski:2018:TFT,
  author =       "S{\l}awomir J. Grabowski",
  title =        "Two faces of triel bonds in boron trihalide
                 complexes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "9",
  pages =        "472--480",
  day =          "5",
  month =        apr,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25056",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sun Feb 18 07:51:13 MST 2018",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Wang:2018:HHB,
  author =       "Changwei Wang and Yuzhuang Fu and Lina Zhang and David
                 Danovich and Sason Shaik and Yirong Mo",
  title =        "Hydrogen- and Halogen-Bonds between Ions of like
                 Charges: Are They Anti-Electrostatic in Nature?",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "9",
  pages =        "481--487",
  day =          "5",
  month =        apr,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25068",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sun Feb 18 07:51:13 MST 2018",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Bijina:2018:EPL,
  author =       "Padinjare Veetil Bijina and Cherumuttathu H. Suresh
                 and Shridhar R. Gadre",
  title =        "Electrostatics for probing lone pairs and their
                 interactions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "9",
  pages =        "488--499",
  day =          "5",
  month =        apr,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25082",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sun Feb 18 07:51:13 MST 2018",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Scheiner:2018:CVM,
  author =       "Steve Scheiner",
  title =        "Comparison of Various Means of Evaluating Molecular
                 Electrostatic Potentials for Noncovalent Interactions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "9",
  pages =        "500--510",
  day =          "5",
  month =        apr,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25085",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sun Feb 18 07:51:13 MST 2018",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Acke:2018:IBN,
  author =       "Guillaume Acke and Sofie {Van Damme} and Remco W. A.
                 Havenith and Patrick Bultinck",
  title =        "Interpreting the behavior of the {NICSzz} by resolving
                 in orbitals, sign, and positions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "9",
  pages =        "511--519",
  day =          "5",
  month =        apr,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25095",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Sun Feb 18 07:51:13 MST 2018",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
}

@Article{Anonymous:2018:CIVk,
  author =       "Anonymous",
  title =        "Cover Image, Volume 39, Issue 10",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "10",
  pages =        "i--i",
  day =          "15",
  month =        apr,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25193",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:36 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "21 February 2018",
}

@Article{Anonymous:2018:CIVl,
  author =       "Anonymous",
  title =        "Cover Image, Volume 39, Issue 10",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "10",
  pages =        "ii--ii",
  day =          "15",
  month =        apr,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25200",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:36 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "21 February 2018",
}

@Article{Anonymous:2018:IIj,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "10",
  pages =        "521--525",
  day =          "15",
  month =        apr,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24960",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:36 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "21 February 2018",
}

@Article{Galabov:2018:HEH,
  author =       "Boris Galabov and Valia Nikolova and Diana
                 Cheshmedzhieva and Boriana Hadjieva and Henry F.
                 {Schaefer III}",
  title =        "Hyperconjugative effects in $ \pi $-hydrogen bonding:
                 Theory and experiment",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "10",
  pages =        "527--534",
  day =          "15",
  month =        apr,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25088",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:36 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "08 November 2017",
}

@Article{Chakraborty:2018:RIS,
  author =       "Debdutta Chakraborty and Pratim Kumar Chattaraj",
  title =        "Reactions involving some gas molecules through
                 sequestration on {Al$_{12}$ Be} cluster: an electron
                 density based study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "10",
  pages =        "535--545",
  day =          "15",
  month =        apr,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25092",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:36 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "01 November 2017",
}

@Article{Alkorta:2018:IQA,
  author =       "Ibon Alkorta and Joseph C. R. Thacker and Paul L. A.
                 Popelier",
  title =        "An interacting quantum atom study of model {S$_N$2}
                 reactions {(X$^-$ $ \cdot $$ \cdot$$ \cdot $CH$_3$ X, X
                 = F, Cl, Br, and I)}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "10",
  pages =        "546--556",
  day =          "15",
  month =        apr,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25098",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:36 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "10 November 2017",
}

@Article{DeVleeschouwer:2018:CCB,
  author =       "Freija {De Vleeschouwer} and Mats Denayer and Balazs
                 Pinter and Paul Geerlings and Frank {De Proft}",
  title =        "Characterization of chalcogen bonding interactions via
                 an in-depth conceptual quantum chemical analysis",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "10",
  pages =        "557--572",
  day =          "15",
  month =        apr,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25099",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:36 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "10 November 2017",
}

@Article{Bartashevich:2018:CVP,
  author =       "Ekaterina Bartashevich and Vladimir Tsirelson",
  title =        "A comparative view on the potential acting on an
                 electron in a molecule and the electrostatic potential
                 through the typical halogen bonds",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "10",
  pages =        "573--580",
  day =          "15",
  month =        apr,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25112",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:36 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "15 November 2017",
}

@Article{Macchi:2018:ETE,
  author =       "Piero Macchi and Fabio Ragaini and Nicola Casati and
                 Anna Krawczuk and Angelo Sironi",
  title =        "Experimental and theoretical electron density of
                 intermediates in palladium-phenanthroline catalyzed
                 carbonylation of amines and reductive carbonylation of
                 nitroarenes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "10",
  pages =        "581--586",
  day =          "15",
  month =        apr,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25115",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:36 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "21 November 2017",
}

@Article{Macetti:2018:SDA,
  author =       "Giovanni Macetti and Leonardo {Lo Presti} and Carlo
                 Gatti",
  title =        "Spin density accuracy and distribution in azido
                 {Cu(II)} complexes: a source function analysis",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "10",
  pages =        "587--603",
  day =          "15",
  month =        apr,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25150",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:36 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "05 January 2018",
}

@Article{Popelier:2018:FAI,
  author =       "Paul L. A. Popelier",
  title =        "A fully analytical integration of properties over the
                 {$3$D} volume of the $ \beta $ sphere in topological
                 atoms",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "10",
  pages =        "604--613",
  day =          "15",
  month =        apr,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25158",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:36 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "10 January 2018",
}

@Article{Anonymous:2018:CIVm,
  author =       "Anonymous",
  title =        "Cover Image, Volume 39, Issue 11",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "11",
  pages =        "i--i",
  day =          "30",
  month =        apr,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25203",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:37 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "01 March 2018",
}

@Article{Anonymous:2018:IIk,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "11",
  pages =        "615--619",
  day =          "30",
  month =        apr,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24964",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:37 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "01 March 2018",
}

@Article{Nguyen:2018:UFF,
  author =       "Trung Hai Nguyen and Huan-Xiang Zhou and David D. L.
                 Minh",
  title =        "Using the {Fast Fourier Transform} in binding free
                 energy calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "11",
  pages =        "621--636",
  day =          "30",
  month =        apr,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25139",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:37 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "22 December 2017",
}

@Article{Ricca:2018:BCG,
  author =       "Chiara Ricca and Fr{\'e}d{\'e}ric Labat and Claudia
                 Zavala and Nino Russo and Carlo Adamo and Gabriel
                 Merino and Emilia Sicilia",
  title =        "B,N-Codoped graphene as catalyst for the oxygen
                 reduction reaction: Insights from periodic and cluster
                 {DFT} calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "11",
  pages =        "637--647",
  day =          "30",
  month =        apr,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25148",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:37 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "22 December 2017",
}

@Article{Krajniak:2018:RMM,
  author =       "Jakub Krajniak and Zidan Zhang and Sudharsan Pandiyan
                 and Eric Nies and Giovanni Samaey",
  title =        "Reverse mapping method for complex polymer systems",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "11",
  pages =        "648--664",
  day =          "30",
  month =        apr,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25129",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:37 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "06 December 2017",
}

@Article{Nguyen:2018:ARR,
  author =       "Minh Khoa Nguyen and L{\'e}onard Jaillet and
                 St{\'e}phane Redon",
  title =        "{ART-RRT}: As-Rigid-As-Possible exploration of ligand
                 unbinding pathways",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "11",
  pages =        "665--678",
  day =          "30",
  month =        apr,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25132",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:37 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "05 January 2018",
}

@Article{Eidi:2018:CVF,
  author =       "Mohammadreza Eidi and Mohsen Vafaee and Mitra Rooein",
  title =        "Complementary version of fermion coupled coherent
                 states method and {Gram--Schmidt} algorithm: Theory and
                 applications for electronic states of {H$_2$} and
                 {H$_2^+$}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "11",
  pages =        "679--684",
  day =          "30",
  month =        apr,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25133",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:37 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "18 December 2017",
}

@Article{Zarate:2018:ERT,
  author =       "Ximena Zarate and Mario Saavedra-Torres and Angela
                 Rodriguez-Serrano and Tatiana Gomez and Eduardo
                 Schott",
  title =        "Exploring the relevance of thiophene rings as bridge
                 unit in acceptor-bridge-donor dyes on self-aggregation
                 and performance in {DSSCs}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "11",
  pages =        "685--698",
  day =          "30",
  month =        apr,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25136",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:37 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "28 December 2017",
}

@Article{Anonymous:2018:CIVn,
  author =       "Anonymous",
  title =        "Cover Image, Volume 39, Issue 12",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "12",
  pages =        "i--i",
  day =          "5",
  month =        may,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25210",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:38 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "15 March 2018",
}

@Article{Anonymous:2018:IIl,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "12",
  pages =        "699--703",
  day =          "5",
  month =        may,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24968",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:38 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "15 March 2018",
}

@Article{Higham:2018:OLC,
  author =       "Jonathan Higham and Richard H. Henchman",
  title =        "Overcoming the limitations of cutoffs for defining
                 atomic coordination in multicomponent systems",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "12",
  pages =        "705--710",
  day =          "5",
  month =        may,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25137",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:38 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "15 December 2017",
}

@Article{Fonseca:2018:CFP,
  author =       "Rasmus Fonseca and Dominik Budday and Henry van den
                 Bedem",
  title =        "Collision-free {Poisson} motion planning in ultra
                 high-dimensional molecular conformation spaces",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "12",
  pages =        "711--720",
  day =          "5",
  month =        may,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25138",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:38 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "05 January 2018",
}

@Article{Bejagam:2018:DNB,
  author =       "Karteek K. Bejagam and Samrendra Singh and Sanket A.
                 Deshmukh",
  title =        "Development of non-bonded interaction parameters
                 between graphene and water using particle swarm
                 optimization",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "12",
  pages =        "721--734",
  day =          "5",
  month =        may,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25141",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:38 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 December 2017",
}

@Article{Maschietto:2018:HCT,
  author =       "Federica Maschietto and Marco Campetella and Michael
                 J. Frisch and Giovanni Scalmani and Carlo Adamo and
                 Ilaria Ciofini",
  title =        "How are the charge transfer descriptors affected by
                 the quality of the underpinning electronic density?",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "12",
  pages =        "735--742",
  day =          "5",
  month =        may,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25144",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:38 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "10 January 2018",
}

@Article{Siegbahn:2018:TCS,
  author =       "Per E. M. Siegbahn",
  title =        "Is there computational support for an unprotonated
                 carbon in the {E$_4$} state of nitrogenase?",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "12",
  pages =        "743--747",
  day =          "5",
  month =        may,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25145",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:38 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "18 December 2017",
}

@Article{Rajendiran:2018:PBP,
  author =       "Nivedita Rajendiran and Jacob D. Durrant",
  title =        "{Pyrite}: a {\tt blender} plugin for visualizing
                 molecular dynamics simulations using industry-standard
                 rendering techniques",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "12",
  pages =        "748--755",
  day =          "5",
  month =        may,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25155",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:38 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "26 December 2017",
}

@Article{Anonymous:2018:CIVo,
  author =       "Anonymous",
  title =        "Cover Image, Volume 39, Issue 13",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "13",
  pages =        "i--i",
  day =          "15",
  month =        may,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25216",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:38 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "25 March 2018",
}

@Article{Anonymous:2018:IIm,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "13",
  pages =        "757--761",
  day =          "15",
  month =        may,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24972",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:38 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "25 March 2018",
}

@Article{Sachse:2018:PAP,
  author =       "Torsten Sachse and Todd J. Mart{\'\i}nez and Benjamin
                 Dietzek and Martin Presselt",
  title =        "A program for automatically predicting supramolecular
                 aggregates and its application to urea and porphin",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "13",
  pages =        "763--772",
  day =          "15",
  month =        may,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25151",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:38 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "03 January 2018",
}

@Article{An:2018:TIC,
  author =       "Beibei An and Keke Wen and Songyan Feng and Xiao Pan
                 and Wenpeng Wu and Xugeng Guo and Jinglai Zhang",
  title =        "Theoretical insights into the {1D}-charge transport
                 properties in a series of hexaazatrinaphthylene-based
                 discotic molecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "13",
  pages =        "773--779",
  day =          "15",
  month =        may,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25152",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:38 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "26 December 2017",
}

@Article{Shil:2018:PRS,
  author =       "Suranjan Shil and Carmen Herrmann",
  title =        "Performance of range-separated hybrid
                 exchange-correlation functionals for the calculation of
                 magnetic exchange coupling constants of organic
                 diradicals",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "13",
  pages =        "780--787",
  day =          "15",
  month =        may,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25153",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:38 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "26 December 2017",
}

@Article{Unsleber:2018:SSQ,
  author =       "Jan P. Unsleber and Thomas Dresselhaus and Kevin Klahr
                 and David Schnieders and Michael B{\"o}ckers and Dennis
                 Barton and Johannes Neugebauer",
  title =        "{Serenity}: a subsystem quantum chemistry program",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "13",
  pages =        "788--798",
  day =          "15",
  month =        may,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25162",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:38 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "10 January 2018",
}

@Article{Zheng:2018:YIB,
  author =       "Min Zheng and Mark P. Waller",
  title =        "{Yoink}: an interaction-based partitioning {API}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "13",
  pages =        "799--806",
  day =          "15",
  month =        may,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25146",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:38 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "05 January 2018",
}

@Article{Odinokov:2018:PAD,
  author =       "Alexey V. Odinokov and Nikita O. Dubinets and
                 Alexander A. Bagaturyants",
  title =        "{pyEFP}: Automatic decomposition of the complex
                 molecular systems into rigid polarizable fragments",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "13",
  pages =        "807--814",
  day =          "15",
  month =        may,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25149",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:38 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "26 December 2017",
}

@Article{Anonymous:2018:CIVp,
  author =       "Anonymous",
  title =        "Cover Image, Volume 39, Issue 14",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "14",
  pages =        "i--i",
  day =          "30",
  month =        may,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25224",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:38 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "06 April 2018",
}

@Article{Anonymous:2018:IIn,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "14",
  pages =        "815--819",
  day =          "30",
  month =        may,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24976",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:38 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "06 April 2018",
}

@Article{Bukharov:2018:HCI,
  author =       "Mikhail S. Bukharov and Valery G. Shtyrlin and Edward
                 M. Gilyazetdinov and Nikita Yu. Serov and Timur I.
                 Madzhidov",
  title =        "Hydration of {copper(II)} amino acids complexes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "14",
  pages =        "821--826",
  day =          "30",
  month =        may,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25154",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:38 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "28 December 2017",
}

@Article{Ghorai:2018:PSL,
  author =       "Sankar Ghorai and Pinaki Chaudhury",
  title =        "Predicting stability limits for pure and doped
                 dicationic noble gas clusters undergoing {Coulomb}
                 explosion: a parallel tempering based study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "14",
  pages =        "827--838",
  day =          "30",
  month =        may,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25156",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:38 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "28 December 2017",
}

@Article{Johnson:2018:HBM,
  author =       "Sarah N. Johnson and Gregory S. Tschumper",
  title =        "Hydrogen bonding in the mixed {HF\slash HCl} dimer: Is
                 it better to give or receive?",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "14",
  pages =        "839--843",
  day =          "30",
  month =        may,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25157",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:38 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "09 January 2018",
}

@Article{Banerjee:2018:CPS,
  author =       "Jaita Banerjee and Stefan Behnle and Martin C. E.
                 Galbraith and Volker Settels and Bernd Engels and Ralf
                 Tonner and Reinhold F. Fink",
  title =        "Comparison of the periodic slab approach with the
                 finite cluster description of metal-organic interfaces
                 at the example of {PTCDA} on {Ag(110)}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "14",
  pages =        "844--852",
  day =          "30",
  month =        may,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25159",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:38 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "05 February 2018",
}

@Article{Szeleszczuk:2018:DCC,
  author =       "Lukasz Szeleszczuk and Dariusz Maciej Pisklak and
                 Monika Zieli{\'n}ska-Pisklak",
  title =        "Does the choice of the crystal structure influence the
                 results of the periodic {DFT} calculations? {A} case of
                 glycine alpha polymorph {GIPAW NMR} parameters
                 computations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "14",
  pages =        "853--861",
  day =          "30",
  month =        may,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25161",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:38 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "05 January 2018",
}

@Article{Alvarez-Thon:2018:SOE,
  author =       "Luis Alvarez-Thon and Natalia Inostroza-Pino",
  title =        "Spin-orbit effects on magnetically induced current
                 densities in the {$ M^-_5 $} clusters ({$M$ = N, P, As,
                 Sb, Bi, Mc})",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "14",
  pages =        "862--868",
  day =          "30",
  month =        may,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25170",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:38 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "02 February 2018",
}

@Article{Anonymous:2018:CIVq,
  author =       "Anonymous",
  title =        "Cover Image, Volume 39, Issue 15",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "15",
  pages =        "i--i",
  day =          "5",
  month =        jun,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25233",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:39 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "17 April 2018",
}

@Article{Anonymous:2018:IIo,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "15",
  pages =        "869--873",
  day =          "5",
  month =        jun,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24980",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:39 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "17 April 2018",
}

@Article{Xu:2018:PLE,
  author =       "Enhua Xu and Seiichiro L. Ten-no",
  title =        "Partially linearized external models to active-space
                 coupled-cluster through connected hextuple
                 excitations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "15",
  pages =        "875--880",
  day =          "5",
  month =        jun,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25163",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:39 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "22 January 2018",
}

@Article{Anjali:2018:PRP,
  author =       "Bai Amutha Anjali and Cherumuttathu H. Suresh",
  title =        "Predicting reduction potentials of 1,3,6-triphenyl
                 fulvenes using molecular electrostatic potential
                 analysis of substituent effects",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "15",
  pages =        "881--888",
  day =          "5",
  month =        jun,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25164",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:39 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "10 January 2018",
}

@Article{Sun:2018:CPD,
  author =       "Chuancai Sun and Lijuan Zhu and Chao Zhang and Ce Song
                 and Cuihong Wang and Meiling Zhang and Yaoming Xie and
                 Henry F. {Schaefer III}",
  title =        "Conformers, properties, and docking mechanism of the
                 anticancer drug docetaxel: {DFT} and molecular dynamics
                 studies",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "15",
  pages =        "889--900",
  day =          "5",
  month =        jun,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25165",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:39 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "12 January 2018",
}

@Article{Suresh:2018:NBS,
  author =       "Cherumuttathu H. Suresh and Neetha Mohan and Therese
                 Davis Della",
  title =        "A {Noncovalent Binding Strategy} to {Capture Noble
                 Gases}, {Hydrogen} and {Nitrogen}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "15",
  pages =        "901--908",
  day =          "5",
  month =        jun,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25167",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:39 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "22 January 2018",
}

@Article{Kobayashi:2018:AEC,
  author =       "Masato Kobayashi and Toshikazu Fujimori and Tetsuya
                 Taketsugu",
  title =        "Automated error control in divide-and-conquer
                 self-consistent field calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "15",
  pages =        "909--916",
  day =          "5",
  month =        jun,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25174",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:39 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "05 February 2018",
}

@Article{Martins:2018:WQW,
  author =       "Jo{\~a}o Paulo Ataide Martins and Marco Ant{\^o}nio
                 Rougeth de Oliveira and M{\'a}rio S{\'e}rgio Oliveira
                 de Queiroz",
  title =        "{Web-4D-QSAR}: a web-based application to generate
                 {4D-QSAR} descriptors",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "15",
  pages =        "917--924",
  day =          "5",
  month =        jun,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25166",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:39 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "05 February 2018",
}

@Article{Anonymous:2018:CIVr,
  author =       "Anonymous",
  title =        "Cover Image, Volume 39, Issue 16",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "16",
  pages =        "i--i",
  day =          "15",
  month =        jun,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25344",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:39 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "01 May 2018",
}

@Article{Anonymous:2018:IIp,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "16",
  pages =        "925--929",
  day =          "15",
  month =        jun,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24984",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:39 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "01 May 2018",
}

@Article{Shiraogawa:2018:FED,
  author =       "Takafumi Shiraogawa and Masahiro Ehara and Sandro
                 Jurinovich and Lorenzo Cupellini and Benedetta
                 Mennucci",
  title =        "{Frenkel}-exciton decomposition analysis of circular
                 dichroism and circularly polarized luminescence for
                 multichromophoric systems",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "16",
  pages =        "931--935",
  day =          "15",
  month =        jun,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25169",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:39 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "31 January 2018",
}

@Article{Bhatia:2018:TMC,
  author =       "Harsh Bhatia and Attila G. Gyulassy and Vincenzo Lordi
                 and John E. Pask and Valerio Pascucci and Peer-Timo
                 Bremer",
  title =        "{Topo MS}: Comprehensive topological exploration for
                 molecular and condensed-matter systems",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "16",
  pages =        "936--952",
  day =          "15",
  month =        jun,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25181",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:39 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 March 2018",
}

@Article{Zuvela:2018:IAB,
  author =       "Petar Zuvela and Jonathan David and Ming Wah Wong",
  title =        "Interpretation of {ANN-based} {QSAR} models for
                 prediction of antioxidant activity of flavonoids",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "16",
  pages =        "953--963",
  day =          "15",
  month =        jun,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25168",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:39 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "05 February 2018",
}

@Article{Kondo:2018:AER,
  author =       "Yusuke Kondo and Masato Kobayashi and Tomoko Akama and
                 Takeshi Noro and Tetsuya Taketsugu",
  title =        "All-electron relativistic computations on the
                 low-lying electronic states, bond length, and
                 vibrational frequency of {CeF} diatomic molecule with
                 spin-orbit coupling effects",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "16",
  pages =        "964--972",
  day =          "15",
  month =        jun,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25171",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:39 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "30 January 2018",
}

@Article{deLange:2018:FBD,
  author =       "Jurgens H. de Lange and Daniel M. E. van Niekerk and
                 Ignacy Cukrowski",
  title =        "{FALDI-based} decomposition of an atomic interaction
                 line leads to {$3$D} representation of the multicenter
                 nature of interactions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "16",
  pages =        "973--985",
  day =          "15",
  month =        jun,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25175",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:39 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "05 February 2018",
}

@Article{Mena-Ulecia:2018:SAB,
  author =       "Karel Mena-Ulecia and Fabian Gonzalez-Norambuena and
                 Ariela Vergara-Jaque and Horacio Poblete and William
                 Tiznado and Julio Caballero",
  title =        "Study of the affinity between the protein kinase {PKA}
                 and homoarginine-containing peptides derived from
                 kemptide: Free energy perturbation {(FEP)}
                 calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "16",
  pages =        "986--992",
  day =          "15",
  month =        jun,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25176",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:39 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "05 February 2018",
}

@Article{Parida:2018:NIP,
  author =       "Rakesh Parida and Santanab Giri",
  title =        "Negative influence of p {K$_a$} on activation energy
                 barrier: a case study for double proton transfer
                 reaction in inorganic acid dimers",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "16",
  pages =        "993--998",
  day =          "15",
  month =        jun,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25177",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:39 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "08 February 2018",
}

@Article{Vanduyfhuys:2018:EQF,
  author =       "Louis Vanduyfhuys and Steven Vandenbrande and Jelle
                 Wieme and Michel Waroquier and Toon Verstraelen and
                 Veronique {Van Speybroeck}",
  title =        "Extension of the {QuickFF} force field protocol for an
                 improved accuracy of structural, vibrational,
                 mechanical and thermal properties of metal-organic
                 frameworks",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "16",
  pages =        "999--1011",
  day =          "15",
  month =        jun,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25173",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:39 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "02 February 2018",
}

@Article{Anonymous:2018:CIVs,
  author =       "Anonymous",
  title =        "Cover Image, Volume 39, Issue 17",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "17",
  pages =        "i--i",
  day =          "30",
  month =        jun,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25357",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:40 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "09 May 2018",
}

@Article{Anonymous:2018:IIq,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "17",
  pages =        "1013--1017",
  day =          "30",
  month =        jun,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24988",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:40 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "09 May 2018",
}

@Article{Matta:2018:QCI,
  author =       "Ch{\'e}rif F. Matta",
  title =        "Quantum crystallography: From the intersection to the
                 union of crystallography and quantum mechanics",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "17",
  pages =        "1019--1020",
  day =          "30",
  month =        jun,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25352",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:40 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "09 May 2018",
}

@Article{Massa:2018:QCP,
  author =       "Lou Massa and Ch{\'e}rif F. Matta",
  title =        "Quantum crystallography: a perspective",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "17",
  pages =        "1021--1028",
  day =          "30",
  month =        jun,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25102",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:40 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "14 November 2017",
}

@Article{Tsirelson:2018:EDQ,
  author =       "Vladimir Tsirelson",
  title =        "Early days of quantum crystallography: a personal
                 account",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "17",
  pages =        "1029--1037",
  day =          "30",
  month =        jun,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24893",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:40 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "09 August 2017",
}

@Article{Polkosnik:2018:SDR,
  author =       "Walter Polkosnik and Lou Massa",
  title =        "Single determinant {$N$}-representability and the
                 kernel energy method applied to water clusters",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "17",
  pages =        "1038--1043",
  day =          "30",
  month =        jun,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25064",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:40 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 October 2017",
}

@Article{Fias:2018:RFS,
  author =       "Stijn Fias and Farnaz Heidar-Zadeh and James S. M.
                 Anderson and Paul W. Ayers and Robert G. Parr",
  title =        "A reference-free stockholder partitioning method based
                 on the force on electrons",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "17",
  pages =        "1044--1050",
  day =          "30",
  month =        jun,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25114",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:40 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 November 2017",
}

@Article{Anderson:2018:GSZ,
  author =       "James S. M. Anderson and Paul W. Ayers",
  title =        "The general setting for the zero-flux condition: the
                 {Lagrangian} and zero-flux conditions that give the
                 {Heisenberg} equation of motion",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "17",
  pages =        "1051--1058",
  day =          "30",
  month =        jun,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25135",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:40 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "09 January 2018",
}

@Article{Cohen:2018:EPP,
  author =       "Leon Cohen",
  title =        "The eigenvalue problem in phase space",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "17",
  pages =        "1059--1067",
  day =          "30",
  month =        jun,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24884",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:40 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "27 July 2017",
}

@Article{Frishberg:2018:CSE,
  author =       "Carol Frishberg and Leon Cohen",
  title =        "Contracted {Schr{\"o}dinger} equation in quantum
                 phase-space",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "17",
  pages =        "1068--1075",
  day =          "30",
  month =        jun,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24883",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:40 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "27 July 2017",
}

@Article{Anonymous:2018:CIVt,
  author =       "Anonymous",
  title =        "Cover Image, Volume 39, Issue 18",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "18",
  pages =        "i--i",
  day =          "5",
  month =        jul,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25365",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:40 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "28 May 2018",
}

@Article{Anonymous:2018:IIr,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "18",
  pages =        "1077--1081",
  day =          "5",
  month =        jul,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24992",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:40 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "28 May 2018",
}

@Article{Sahni:2018:GST,
  author =       "Viraht Sahni",
  title =        "Generalization of the {Schr{\"o}dinger} Theory of
                 Electrons",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "18",
  pages =        "1083--1089",
  day =          "5",
  month =        jul,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24888",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:40 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "01 August 2017",
}

@Article{Nikolaienko:2018:EBE,
  author =       "Tymofii Yu. Nikolaienko and Eugene S. Kryachko and
                 Grygoriy A. Dolgonos",
  title =        "On the {Existence} of {He--He} Bond in the Endohedral
                 Fullerene {He$_2$ @C$_{60}$}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "18",
  pages =        "1090--1102",
  day =          "5",
  month =        jul,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25061",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:40 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "06 September 2017",
}

@Article{Jara-Cortes:2018:EAC,
  author =       "Jes{\'u}s Jara-Cort{\'e}s and Jes{\'u}s
                 Hern{\'a}ndez-Trujillo",
  title =        "Energetic {Analysis} of {Conjugated Hydrocarbons
                 Using} the {Interacting Quantum Atoms Method}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "18",
  pages =        "1103--1111",
  day =          "5",
  month =        jul,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25089",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:40 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "26 October 2017",
}

@Article{Gatti:2018:EDS,
  author =       "Carlo Gatti and Giovanni Macetti and Russell J. Boyd
                 and Ch{\'e}rif F. Matta",
  title =        "An {Electron Density Source-Function Study} of {DNA
                 Base Pairs} in {Their Neutral} and {Ionized Ground
                 States$^+$}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "18",
  pages =        "1112--1128",
  day =          "5",
  month =        jul,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25222",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:40 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "21 April 2018",
}

@Article{Farley:2018:SMN,
  author =       "Christopher Farley and Amit Aggarwal and Sunaina Singh
                 and Aaron Dolor and Philip To and Alexander Falber and
                 Maxwell Crossley and Charles Michael Drain",
  title =        "A {Structural Model} of {Nitro-Porphyrin Dyes Based}
                 on {Spectroscopy} and {Density Functional Theory}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "18",
  pages =        "1129--1142",
  day =          "5",
  month =        jul,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24887",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:40 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "27 July 2017",
}

@Article{Caruso:2018:XRC,
  author =       "Francesco Caruso and Sarah Paumier and Miriam Rossi",
  title =        "X-Ray {Crystal Structure} of {Embelin} and {Its DFT
                 Scavenging} of {Superoxide Radical}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "18",
  pages =        "1143--1148",
  day =          "5",
  month =        jul,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24915",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:40 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "28 August 2017",
}

@Article{Farren-Dai:2018:CSP,
  author =       "Marco Farren-Dai and Stanley Cameron and Michel B.
                 Johnson and Khashayar Ghandi",
  title =        "Crystal {Structure} and {Properties} of
                 {Imidazo-Pyridine Ionic Liquids}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "18",
  pages =        "1149--1157",
  day =          "5",
  month =        jul,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25091",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:40 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "26 October 2017",
}

@Article{Shibl:2018:WHN,
  author =       "Mohamed F. Shibl and Salvador Moncho and Edward N.
                 Brothers",
  title =        "What {Happens Without Nickel? Cyclization Reactions}
                 of {Ethylene} with {Ethanedithial} and {Related
                 Molecules}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "18",
  pages =        "1158--1167",
  day =          "5",
  month =        jul,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25142",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:40 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "22 December 2017",
}

@Article{Anonymous:2018:CIVu,
  author =       "Anonymous",
  title =        "Cover Image, Volume 39, Issue 19",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "19",
  pages =        "i--i",
  day =          "15",
  month =        jul,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25372",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:41 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "10 June 2018",
}

@Article{Anonymous:2018:IIs,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "19",
  pages =        "1169--1176",
  day =          "15",
  month =        jul,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.24996",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:41 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "10 June 2018",
}

@Article{Jablonski:2018:HTB,
  author =       "Miroslaw Jablo{\'n}ski",
  title =        "Hydride-Triel {Bonds}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "19",
  pages =        "1177--1191",
  day =          "15",
  month =        jul,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25178",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:41 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "05 February 2018",
}

@Article{Yoshii:2018:PTE,
  author =       "Noriyuki Yoshii and Yoshimichi Andoh and Susumu
                 Okazaki",
  title =        "Pressure tensor for electrostatic interaction
                 calculated by fast multipole method with periodic
                 boundary condition",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "19",
  pages =        "1192--1199",
  day =          "15",
  month =        jul,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25179",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:41 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/bibnet/subjects/fastmultipole.bib;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "06 February 2018",
}

@Article{Minh:2018:PTI,
  author =       "David D. L. Minh",
  title =        "Power transformations improve interpolation of grids
                 for molecular mechanics interaction energies",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "19",
  pages =        "1200--1207",
  day =          "15",
  month =        jul,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25180",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:41 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "18 February 2018",
}

@Article{Schacht:2018:AOF,
  author =       "Julia Schacht and Johannes Horst Budau and Nicola
                 Gaston and Beate Paulus",
  title =        "Aluminum oxo-fluoride clusters: a first principle
                 investigation of stability, synthetic considerations,
                 and the interaction with water",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "19",
  pages =        "1208--1214",
  day =          "15",
  month =        jul,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25183",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:41 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "21 February 2018",
}

@Article{Escorcia:2018:MDS,
  author =       "Andr{\'e}s M. Escorcia and Jeaphianne P. M. van Rijn
                 and Gui-Juan Cheng and Patrick Schrepfer and Thomas B.
                 Br{\"u}ck and Walter Thiel",
  title =        "Molecular dynamics study of taxadiene synthase
                 catalysis",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "19",
  pages =        "1215--1225",
  day =          "15",
  month =        jul,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25184",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:41 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "15 February 2018",
}

@Article{Sharma:2018:NHS,
  author =       "Bikramjit Sharma and Amalendu Chandra",
  title =        "Nature of hydration shells of a polyoxy-anion with a
                 large cationic centre: the case of iodate ion in
                 water",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "19",
  pages =        "1226--1235",
  day =          "15",
  month =        jul,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25185",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:41 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "15 February 2018",
}

@Article{Shoaf:2018:TBA,
  author =       "Ashley L. Shoaf and Craig A. Bayse",
  title =        "Trigger bond analysis of nitroaromatic energetic
                 materials using {Wiberg} bond indices",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "19",
  pages =        "1236--1248",
  day =          "15",
  month =        jul,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25186",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:41 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "21 February 2018",
}

@Article{Lopez:2018:PMC,
  author =       "Alvaro J. Lopez and Leandro Mart{\'\i}nez",
  title =        "Parametric models to compute tryptophan fluorescence
                 wavelengths from classical protein simulations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "19",
  pages =        "1249--1258",
  day =          "15",
  month =        jul,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25188",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:41 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "26 February 2018",
}

@Article{Fredin:2018:SCI,
  author =       "Lisa A. Fredin and Thomas C. Allison",
  title =        "Semiempirical configuration interaction calculations
                 for ru-centered dyes*",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "19",
  pages =        "1259--1266",
  day =          "15",
  month =        jul,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25190",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:41 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "15 February 2018",
}

@Article{Akbarzadeh:2018:PCN,
  author =       "Hamed Akbarzadeh and Mohsen Abbaspour and Esmat
                 Mehrjouei and Samira Ramezanzadeh",
  title =        "{Pt-Co} nanocluster in hollow carbon nanospheres",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "19",
  pages =        "1267--1274",
  day =          "15",
  month =        jul,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25191",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:41 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "15 February 2018",
}

@Article{Shupanov:2018:MPC,
  author =       "Ruslan Shupanov and Alexander Chertovich and Pavel
                 Kos",
  title =        "Micellar polymerization: Computer simulations by
                 dissipative particle dynamics",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "19",
  pages =        "1275--1284",
  day =          "15",
  month =        jul,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25194",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:41 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "21 February 2018",
}

@Article{Laun:2018:CGB,
  author =       "Joachim Laun and Daniel Vilela Oliveira and Thomas
                 Bredow",
  title =        "Consistent {Gaussian} basis sets of double- and
                 triple-zeta valence with polarization quality of the
                 fifth period for solid-state calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "19",
  pages =        "1285--1290",
  day =          "15",
  month =        jul,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25195",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:41 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "22 February 2018",
}

@Article{Hayami:2018:MDC,
  author =       "Tomonori Hayami and Kota Kasahara and Haruki Nakamura
                 and Junichi Higo",
  title =        "Molecular dynamics coupled with a virtual system for
                 effective conformational sampling",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "19",
  pages =        "1291--1299",
  day =          "15",
  month =        jul,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25196",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:41 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "21 February 2018",
}

@Article{Szeleszczuk:2018:CWP,
  author =       "Lukasz Szeleszczuk and Dariusz Maciej Pisklak and
                 Monika Zieli{\'n}ska-Pisklak",
  title =        "Can we predict the structure and stability of
                 molecular crystals under increased pressure?
                 {First}-principles study of glycine phase transitions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "19",
  pages =        "1300--1306",
  day =          "15",
  month =        jul,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25198",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:41 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "12 March 2018",
}

@Article{Wong:2018:SMD,
  author =       "Chung F. Wong",
  title =        "Steered molecular dynamics simulations for uncovering
                 the molecular mechanisms of drug dissociation and for
                 drug screening: a test on the focal adhesion kinase",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "19",
  pages =        "1307--1318",
  day =          "15",
  month =        jul,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25201",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:41 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "02 March 2018",
}

@Article{Takayanagi:2018:ARP,
  author =       "Toshiyuki Takayanagi and Taiki Nakatomi",
  title =        "Automated reaction path searches for spin-forbidden
                 reactions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "19",
  pages =        "1319--1326",
  day =          "15",
  month =        jul,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25202",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:41 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "05 March 2018",
}

@Article{Koput:2018:IPE,
  author =       "Jacek Koput",
  title =        "Ab initio potential energy surface and
                 vibration-rotation energy levels of germanium
                 dicarbide, {GeC$_2$}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "19",
  pages =        "1327--1334",
  day =          "15",
  month =        jul,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25204",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:41 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "05 March 2018",
}

@Article{Buchholz:2018:ALE,
  author =       "Hannes Konrad Buchholz and Matthias Stein",
  title =        "Accurate lattice energies of organic molecular
                 crystals from periodic {Turbomole} calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "19",
  pages =        "1335--1343",
  day =          "15",
  month =        jul,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25205",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:41 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "05 March 2018",
}

@Article{Fernandes:2018:MVP,
  author =       "Henrique S. Fernandes and Maria J. Ramos and Nuno M.
                 F. S. A. Cerqueira",
  title =        "{molUP}: a {VMD} plugin to handle {QM} and {ONIOM}
                 calculations using the {Gaussian} software",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "19",
  pages =        "1344--1353",
  day =          "15",
  month =        jul,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25189",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:41 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "21 February 2018",
}

@Article{Mermelstein:2018:FFG,
  author =       "Daniel J. Mermelstein and Charles Lin and Gard Nelson
                 and Rachael Kretsch and J. Andrew McCammon and Ross C.
                 Walker",
  title =        "Fast and flexible {GPU} accelerated binding free
                 energy calculations within the amber molecular dynamics
                 package",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "19",
  pages =        "1354--1358",
  day =          "15",
  month =        jul,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25187",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:41 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "12 March 2018",
}

@Article{Anonymous:2018:CIVv,
  author =       "Anonymous",
  title =        "Cover Image, Volume 39, Issue 20",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "20",
  pages =        "1--1",
  day =          "30",
  month =        jul,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25379",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:42 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "02 July 2018",
}

@Article{Anonymous:2018:CIVw,
  author =       "Anonymous",
  title =        "Cover Image, Volume 39, Issue 20",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "20",
  pages =        "1--1",
  day =          "30",
  month =        jul,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25521",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:42 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "02 July 2018",
}

@Article{Anonymous:2018:IIt,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "20",
  pages =        "1359--1366",
  day =          "30",
  month =        jul,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25000",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:42 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "02 July 2018",
}

@Article{Sproviero:2018:INE,
  author =       "Eduardo M. Sproviero",
  title =        "Intramolecular Natural Energy Decomposition Analysis:
                 Applications to the Rational Design of Foldamers",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "20",
  pages =        "1367--1386",
  day =          "30",
  month =        jul,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25127",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:42 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "02 July 2018",
}

@Article{Lin:2018:TSN,
  author =       "Chih-Kai Lin",
  title =        "Theoretical study of nitrogen-doped graphene
                 nanoflakes: Stability and spectroscopy depending on
                 dopant types and flake sizes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "20",
  pages =        "1387--1397",
  day =          "30",
  month =        jul,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25206",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:42 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "05 March 2018",
}

@Article{Zhao:2018:ABD,
  author =       "Peiwen Zhao and Yuxiang Bu",
  title =        "Azobenzene-bridged diradical {Janus} nucleobases with
                 photo-converted magnetic properties between
                 antiferromagnetic and ferromagnetic couplings",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "20",
  pages =        "1398--1405",
  day =          "30",
  month =        jul,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25207",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:42 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "05 March 2018",
}

@Article{Ninno:2018:RSG,
  author =       "Domenico Ninno and Giovanni Cantele and Fabio Trani",
  title =        "Real-space grid representation of momentum and kinetic
                 energy operators for electronic structure
                 calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "20",
  pages =        "1406--1412",
  day =          "30",
  month =        jul,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25208",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:42 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "08 March 2018",
}

@Article{Haack:2018:DIB,
  author =       "Rebekka Haack and Stephan Schulz and Georg Jansen",
  title =        "Dispersion interactions between neighboring {Bi} atoms
                 in {(BiH$_3$)$_2$} and {Te(BiR$_2$)$_2$}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "20",
  pages =        "1413--1423",
  day =          "30",
  month =        jul,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25209",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:42 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "13 March 2018",
}

@Article{deCarvalho:2018:EMT,
  author =       "E. F. V. de Carvalho and O. Roberto-Neto",
  title =        "Effects of multidimensional tunneling in the kinetics
                 of hydrogen abstraction reactions of {O($^3$P)} with
                 {CH$_3$OCHO}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "20",
  pages =        "1424--1432",
  day =          "30",
  month =        jul,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25211",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:42 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "01 April 2018",
}

@Article{Raeker:2018:SOS,
  author =       "Tim Raeker and Bj{\"o}rn Jansen and Dominik Behrens
                 and Bernd Hartke",
  title =        "Simulations of optically switchable molecular machines
                 for particle transport",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "20",
  pages =        "1433--1443",
  day =          "30",
  month =        jul,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25212",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:42 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 March 2018",
}

@Article{Wu:2018:TPP,
  author =       "Kedi Wu and Zhixiong Zhao and Renxiao Wang and Guo-Wei
                 Wei",
  title =        "Top {P--S}: Persistent homology-based multi-task deep
                 neural networks for simultaneous predictions of
                 partition coefficient and aqueous solubility",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "20",
  pages =        "1444--1454",
  day =          "30",
  month =        jul,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25213",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:42 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "06 April 2018",
}

@Article{Edorh:2018:IUE,
  author =       "Semeho Prince A. Edorh and St{\'e}phane Redon",
  title =        "Incremental update of electrostatic interactions in
                 adaptively restrained particle simulations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "20",
  pages =        "1455--1469",
  day =          "30",
  month =        jul,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25215",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:42 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "06 April 2018",
}

@Article{Wolanski:2018:CSZ,
  author =       "Lukasz Wola{\'n}ski and Dawid Grabarek and Tadeusz
                 Andruni{\'o}w",
  title =        "Is the choice of a standard zeroth-order {Hamiltonian}
                 in {CASPT2} ansatz optimal in calculations of
                 excitation energies in protonated and unprotonated
                 {Schiff} bases of retinal?",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "20",
  pages =        "1470--1480",
  day =          "30",
  month =        jul,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25217",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:42 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "10 April 2018",
}

@Article{Zhou:2018:RPA,
  author =       "Hongyu Zhou and Zheng Dong and Peng Tao",
  title =        "Recognition of protein allosteric states and residues:
                 Machine learning approaches",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "20",
  pages =        "1481--1490",
  day =          "30",
  month =        jul,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25218",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:42 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "31 March 2018",
}

@Article{Kasahara:2018:TDP,
  author =       "Kento Kasahara and Hirofumi Sato",
  title =        "Time-dependent pair distribution functions based on
                 {Smoluchowski} equation and application to an
                 electrolyte solution",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "20",
  pages =        "1491--1497",
  day =          "30",
  month =        jul,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25219",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:42 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "31 March 2018",
}

@Article{Ohno:2018:QCE,
  author =       "Koichi Ohno and Yoshitomo Kodaya and Hideo Yamakado",
  title =        "Quantum chemical exploration of formaldehyde clusters
                 {(H$_2$CO)$_n$} ($n$ = 2--4)",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "20",
  pages =        "1498--1507",
  day =          "30",
  month =        jul,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25220",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:42 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "01 April 2018",
}

@Article{Alipour:2018:DMM,
  author =       "Mojtaba Alipour",
  title =        "Dipole moments of molecules with multi-reference
                 character from optimally tuned range-separated density
                 functional theory",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "20",
  pages =        "1508--1516",
  day =          "30",
  month =        jul,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25221",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:42 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "10 April 2018",
}

@Article{deLange:2018:EEE,
  author =       "Jurgens H. de Lange and Ignacy Cukrowski",
  title =        "Exact and exclusive electron localization indices
                 within {QTAIM} atomic basins",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "20",
  pages =        "1517--1530",
  day =          "30",
  month =        jul,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25223",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:42 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "10 April 2018",
}

@Article{Heinen:2018:CPP,
  author =       "Marco Heinen",
  title =        "Calculating particle pair potentials from fluid-state
                 pair correlations: Iterative {Ornstein--Zernike}
                 inversion",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "20",
  pages =        "1531--1543",
  day =          "30",
  month =        jul,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25225",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:42 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "29 April 2018",
}

@Article{Sakata:2018:FCD,
  author =       "Ken Sakata",
  title =        "Force constant decomposition for penta-coordinated
                 {$X$H$_3$Cl$_2^-$ ($X$ = C, Si, Ge)} structures",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "20",
  pages =        "1544--1550",
  day =          "30",
  month =        jul,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25226",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:42 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "29 April 2018",
}

@Article{Sakuraba:2018:PEZ,
  author =       "Shun Sakuraba and Ikuo Fukuda",
  title =        "Performance evaluation of the zero-multipole summation
                 method in modern molecular dynamics software",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "20",
  pages =        "1551--1560",
  day =          "30",
  month =        jul,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25228",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:42 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/bibnet/subjects/fastmultipole.bib;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "04 May 2018",
}

@Article{Pansini:2018:MUE,
  author =       "F. N. N. Pansini and F. A. L. de Souza and C. T.
                 Campos",
  title =        "Molecules under external electric field: On the
                 changes in the electronic structure and validity limits
                 of the theoretical predictions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "20",
  pages =        "1561--1567",
  day =          "30",
  month =        jul,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25229",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:42 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "20 April 2018",
}

@Article{Johnson:2018:CAT,
  author =       "Quentin R. Johnson and Richard J. Lindsay and Tongye
                 Shen",
  title =        "{CAMERRA}: an analysis tool for the computation of
                 conformational dynamics by evaluating residue-residue
                 associations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "20",
  pages =        "1568--1578",
  day =          "30",
  month =        jul,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25192",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:42 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "21 February 2018",
}

@Article{Anonymous:2018:CIVx,
  author =       "Anonymous",
  title =        "Cover Image, Volume 39, Issue 21",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "21",
  pages =        "C1",
  day =          "5",
  month =        aug,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25388",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:42 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "03 July 2018",
}

@Article{Anonymous:2018:CIVy,
  author =       "Anonymous",
  title =        "Cover Image, Volume 39, Issue 21",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "21",
  pages =        "C2",
  day =          "5",
  month =        aug,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25526",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:42 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "03 July 2018",
}

@Article{Anonymous:2018:IIu,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "21",
  pages =        "1579--1584",
  day =          "5",
  month =        aug,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25004",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:42 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "03 July 2018",
}

@Article{Lutz-Kappelman:2018:MOM,
  author =       "Laura Lutz-Kappelman and Yuemei Zhang and Gordon J.
                 Miller",
  title =        "Magnetic ordering and metal-atom site preference in
                 tetragonal {CrMnAs}: Electronic correlation effects",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "21",
  pages =        "1585--1593",
  day =          "5",
  month =        aug,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25230",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:42 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "21 April 2018",
}

@Article{Avdoshenko:2018:FFC,
  author =       "Stanislav M. Avdoshenko",
  title =        "Fullerene {Faraday} cage keeps magnetic properties of
                 inner cluster pristine",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "21",
  pages =        "1594--1598",
  day =          "5",
  month =        aug,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25231",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:42 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "21 April 2018",
}

@Article{Kozlov:2018:CES,
  author =       "Maxim I. Kozlov and Vladimir V. Poddubnyy and Ilya O.
                 Glebov",
  title =        "Calculation of the excited states properties of {LH1}
                 complex of \bioname{Thermochromatium tepidum}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "21",
  pages =        "1599--1606",
  day =          "5",
  month =        aug,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25232",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:42 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "27 April 2018",
}

@Article{Romanova:2018:EEN,
  author =       "Anna Romanova and Konstantin Lyssenko and Ivan
                 Ananyev",
  title =        "Estimations of energy of noncovalent bonding from
                 integrals over interatomic zero-flux surfaces:
                 Correlation trends and beyond",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "21",
  pages =        "1607--1616",
  day =          "5",
  month =        aug,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25235",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:42 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "27 April 2018",
}

@Article{Wang:2018:FBQ,
  author =       "Yaqian Wang and Jinfeng Liu and Jinjin Li and Xiao
                 He",
  title =        "Fragment-based quantum mechanical calculation of
                 protein-protein binding affinities",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "21",
  pages =        "1617--1628",
  day =          "5",
  month =        aug,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25236",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:42 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "29 April 2018",
}

@Article{Soniya:2018:FEL,
  author =       "Kumari Soniya and Amalendu Chandra",
  title =        "Free energy landscapes of prototropic tautomerism in
                 pyridoxal 5'-phosphate {Schiff} bases at the active
                 site of an enzyme in aqueous medium",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "21",
  pages =        "1629--1638",
  day =          "5",
  month =        aug,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25338",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:42 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "14 May 2018",
}

@Article{Li:2018:FAS,
  author =       "Yang Li and Junsheng Chen and Tian-Shu Chu",
  title =        "Fluoride anion sensing mechanism of a {BODIPY-linked}
                 hydrogen-bonding probe",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "21",
  pages =        "1639--1647",
  day =          "5",
  month =        aug,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25341",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:42 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "11 May 2018",
}

@Article{Klamt:2018:RCC,
  author =       "Andreas Klamt and Michael Diedenhofen",
  title =        "A refined cavity construction algorithm for the
                 conductor-like screening model",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "21",
  pages =        "1648--1655",
  day =          "5",
  month =        aug,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25342",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:42 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "14 May 2018",
}

@Article{Cummins:2018:RMC,
  author =       "Peter L. Cummins and Babu Kannappan and Jill E.
                 Gready",
  title =        "Revised mechanism of carboxylation of
                 ribulose-1,5-biphosphate by {Rubisco} from large scale
                 quantum chemical calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "21",
  pages =        "1656--1665",
  day =          "5",
  month =        aug,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25343",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:42 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "14 May 2018",
}

@Article{Dombrowsky:2018:SAA,
  author =       "Maximilian J. Dombrowsky and Sven Jager and Benjamin
                 Schiller and Benjamin E. Mayer and Sebastian Stammler
                 and Kay Hamacher",
  title =        "{StreaMD}: Advanced analysis of molecular dynamics
                 using {R}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "21",
  pages =        "1666--1674",
  day =          "5",
  month =        aug,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25197",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:42 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 https://www.math.utah.edu/pub/tex/bib/s-plus.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "17 April 2018",
}

@Article{Zanotto:2018:HPC,
  author =       "Leandro Zanotto and Gabriel Heerdt and Paulo C. T.
                 Souza and Guido Araujo and Munir S. Skaf",
  title =        "High performance collision cross section calculation
                 --- {HPCCS}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "21",
  pages =        "1675--1681",
  day =          "5",
  month =        aug,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25199",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:42 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "02 March 2018",
}

@Article{Huang:2018:MDS,
  author =       "Jing Huang and Justin A. Lemkul and Peter K. Eastman
                 and Alexander D. {MacKerell Jr.}",
  title =        "Molecular dynamics simulations using the {drude}
                 polarizable force field on {GPUs} with {OpenMM}:
                 Implementation, validation, and benchmarks",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "21",
  pages =        "1682--1689",
  day =          "5",
  month =        aug,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25339",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:42 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "04 May 2018",
}

@Article{Anonymous:2018:CIVz,
  author =       "Anonymous",
  title =        "Cover Image, Volume 39, Issue 22",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "22",
  pages =        "C1",
  day =          "15",
  month =        aug,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25524",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:43 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 August 2018",
}

@Article{Anonymous:2018:CIVba,
  author =       "Anonymous",
  title =        "Cover Image, Volume 39, Issue 22",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "22",
  pages =        "C2",
  day =          "15",
  month =        aug,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25525",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:43 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 August 2018",
}

@Article{Anonymous:2018:IIv,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "22",
  pages =        "1691--1696",
  day =          "15",
  month =        aug,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25008",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:43 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 August 2018",
}

@Article{Zou:2018:OLR,
  author =       "Wenli Zou and Ziyu Cai and Jiankang Wang and Kunyu
                 Xin",
  title =        "An open library of relativistic core electron density
                 function for the {QTAIM} analysis with
                 pseudopotentials",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "22",
  pages =        "1697--1706",
  day =          "15",
  month =        aug,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25214",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:43 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "29 April 2018",
}

@Article{Aleksandrov:2018:CPD,
  author =       "Alexey Aleksandrov and Fang-Yu Lin and Beno{\^\i}t
                 Roux and Alexander D. {MacKerell Jr.}",
  title =        "Combining the polarizable {Drude} force field with a
                 continuum electrostatic {Poisson--Boltzmann} implicit
                 solvation model",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "22",
  pages =        "1707--1719",
  day =          "15",
  month =        aug,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25345",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:43 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "08 May 2018",
}

@Article{Grabarek:2018:IES,
  author =       "Dawid Grabarek and Tadeusz Andruni{\'o}w",
  title =        "Initial excited-state relaxation of locked retinal
                 protonated {Schiff} base chromophore. {An} insight from
                 coupled cluster and multireference perturbation theory
                 calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "22",
  pages =        "1720--1727",
  day =          "15",
  month =        aug,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25346",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:43 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "04 May 2018",
}

@Article{Lara:2018:PCM,
  author =       "A. Lara and M. Riquelme and E.
                 V{\"o}hringer-Martinez",
  title =        "Partition coefficients of methylated {DNA} bases
                 obtained from free energy calculations with molecular
                 electron density derived atomic charges",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "22",
  pages =        "1728--1737",
  day =          "15",
  month =        aug,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25347",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:43 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "11 May 2018",
}

@Article{Takeuchi:2018:SGM,
  author =       "Hiroshi Takeuchi",
  title =        "Size-guided multi-seed heuristic method for geometry
                 optimization of clusters: Application to benzene
                 clusters",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "22",
  pages =        "1738--1746",
  day =          "15",
  month =        aug,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25349",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:43 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "08 May 2018",
}

@Article{DelGaldo:2018:TAS,
  author =       "Sara {Del Galdo} and Giordano Mancini and Isabella
                 Daidone and Laura Zanetti Polzi and Andrea Amadei and
                 Vincenzo Barone",
  title =        "Tyrosine absorption spectroscopy: Backbone protonation
                 effects on the side chain electronic properties",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "22",
  pages =        "1747--1756",
  day =          "15",
  month =        aug,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25351",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:43 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "14 May 2018",
}

@Article{Taherzadeh:2018:PLM,
  author =       "Ghazaleh Taherzadeh and Yuedong Yang and Haodong Xu
                 and Yu Xue and Alan Wee-Chung Liew and Yaoqi Zhou",
  title =        "Predicting lysine-malonylation sites of proteins using
                 sequence and predicted structural features",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "22",
  pages =        "1757--1763",
  day =          "15",
  month =        aug,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25353",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:43 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "14 May 2018",
}

@Article{Krajniak:2018:CGM,
  author =       "Jakub Krajniak and Zidan Zhang and Sudharsan Pandiyan
                 and Eric Nies and Giovanni Samaey",
  title =        "Coarse-grained molecular dynamics simulations of
                 polymerization with forward and backward reactions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "22",
  pages =        "1764--1778",
  day =          "15",
  month =        aug,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25348",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:43 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "11 June 2018",
}

@Article{Kramer:2018:ECO,
  author =       "Tobias Kramer and Matthias Noack and Alexander
                 Reinefeld and Mirta Rodr{\'\i}guez and Yaroslav
                 Zelinskyy",
  title =        "Efficient calculation of open quantum system dynamics
                 and time-resolved spectroscopy with distributed memory
                 {HEOM (DM--HEOM)}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "22",
  pages =        "1779--1794",
  day =          "15",
  month =        aug,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25354",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:43 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "11 June 2018",
}

@Article{Goodarzi:2018:ESP,
  author =       "Moein Goodarzi and Fariba Nazari and Francesc Illas",
  title =        "Electronic and structural properties of {Li$_n$
                 @Be$_2$ B$_8$} ( n = 1-14) and {Li$_n$ @Be$_2$
                 B$_{36}$} ( n = 1-21) nanoflakes shed light on possible
                 anode materials for {Li}-based batteries",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "22",
  pages =        "1795--1805",
  day =          "15",
  month =        aug,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25234",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:43 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "03 May 2018",
}

@Article{Keceli:2018:SSM,
  author =       "Murat Ke{\c{c}}eli and Fabiano Corsetti and Carmen
                 Campos and Jose E. Roman and Hong Zhang and {\'A}lvaro
                 V{\'a}zquez-Mayagoitia and Peter Zapol and Albert F.
                 Wagner",
  title =        "{SIESTA--SIPs}: Massively parallel spectrum-slicing
                 eigensolver for an ab initio molecular dynamics
                 package",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "22",
  pages =        "1806--1814",
  day =          "15",
  month =        aug,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25350",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:43 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 August 2018",
}

@Article{Clemente-Juan:2018:VPT,
  author =       "Juan M. Clemente-Juan and Andrew Palii and Boris
                 Tsukerblat and Eugenio Coronado",
  title =        "{VIBPACK}: a package to treat multidimensional
                 electron-vibrational molecular problems with
                 application to magnetic and optical properties",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "22",
  pages =        "1815--1827",
  day =          "15",
  month =        aug,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25355",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:43 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 August 2018",
}

@Article{Anonymous:2018:CIVbb,
  author =       "Anonymous",
  title =        "Cover Image, Volume 39, Issue 23",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "23",
  pages =        "C1",
  day =          "5",
  month =        sep,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25642",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:44 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 September 2018",
}

@Article{Anonymous:2018:CIVbc,
  author =       "Anonymous",
  title =        "Cover Image, Volume 39, Issue 23",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "23",
  pages =        "C2",
  day =          "5",
  month =        sep,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25643",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:44 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 September 2018",
}

@Article{Anonymous:2018:IIw,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "23",
  pages =        "1829--1834",
  day =          "5",
  month =        sep,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25012",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:44 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 September 2018",
}

@Article{Takayanagi:2018:IPD,
  author =       "Toshiyuki Takayanagi and Taiki Nakatomi and Yoshiteru
                 Yonetani",
  title =        "On the ion-pair dissociation mechanisms in the small
                 {NaCl$ \cdot $ (H$_2$O)$_6$} cluster: a perspective
                 from reaction path search calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "23",
  pages =        "1835--1842",
  day =          "5",
  month =        sep,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25227",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:44 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "20 April 2018",
}

@Article{Kowsari:2018:SER,
  author =       "Mohammad H. Kowsari and Leila Tohidifar",
  title =        "Systematic evaluation and refinement of existing
                 all-atom force fields for the simulation of liquid
                 acetonitrile",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "23",
  pages =        "1843--1853",
  day =          "5",
  month =        sep,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25337",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:44 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "03 May 2018",
}

@Article{Dyduch:2018:ECS,
  author =       "Karol Dyduch and Monika Srebro-Hooper and Bun Yeoul
                 Lee and Artur Michalak",
  title =        "Exploring the conformational space of
                 cobalt({III})-salen catalyst for {CO$_2$} \slash
                 epoxide copolymerization: Effect of quaternary ammonium
                 salts on preference of alternative isomers",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "23",
  pages =        "1854--1867",
  day =          "5",
  month =        sep,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25358",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:44 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "11 June 2018",
}

@Article{Petkovic:2018:WHM,
  author =       "Milena Petkovi{\'c} and Dura Nakarada and Mihajlo
                 Etinski",
  title =        "When hydroquinone meets methoxy radical: Hydrogen
                 abstraction reaction from the viewpoint of interacting
                 quantum atoms",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "23",
  pages =        "1868--1877",
  day =          "5",
  month =        sep,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25359",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:44 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "25 May 2018",
}

@Article{Singh:2018:IGS,
  author =       "Raman K. Singh and Takeshi Iwasa and Tetsuya
                 Taketsugu",
  title =        "Insights into geometries, stabilities, electronic
                 structures, reactivity descriptors, and magnetic
                 properties of bimetallic {Ni$_m$ Cu$_{n - m}$} ($ m =
                 1, 2$; $ n = 3$--$ 13$) clusters: Comparison with pure
                 copper clusters",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "23",
  pages =        "1878--1889",
  day =          "5",
  month =        sep,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25361",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:44 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "25 May 2018",
}

@Article{Stuart:2018:DII,
  author =       "Duncan W. Stuart and Nicholas J. Mosey",
  title =        "Direct inversion of the iterative subspace with
                 contracted planewave basis functions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "23",
  pages =        "1890--1901",
  day =          "5",
  month =        sep,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25362",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:44 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 September 2018",
}

@Article{Varadwaj:2018:HMD,
  author =       "Pradeep R. Varadwaj and Arpita Varadwaj and Helder M.
                 Marques and Koichi Yamashita",
  title =        "Halogen in materials design: Chloroammonium lead
                 triiodide perovskite {(ClNH$_3$PbI$_3$)} a dynamical
                 bandgap semiconductor in {$3$D} for photovoltaics",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "23",
  pages =        "1902--1912",
  day =          "5",
  month =        sep,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25366",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:44 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 September 2018",
}

@Article{Mitsuta:2018:ASM,
  author =       "Yuki Mitsuta and Shusuke Yamanaka and Takashi Kawakami
                 and Mitsutaka Okumura",
  title =        "Automated {Search} of {Minimum Free-Energy Path} by
                 {Umbrella Integration}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "23",
  pages =        "1913--1921",
  day =          "5",
  month =        sep,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25367",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:44 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 September 2018",
}

@Article{Rodriguez:2018:TCA,
  author =       "Aurelio Rodr{\'\i}guez and Roberto
                 Rodr{\'\i}guez-Fern{\'a}ndez and Saulo A. V{\'a}zquez
                 and George L. Barnes and James J. P. Stewart and Emilio
                 Mart{\'\i}nez-N{\'u}{\~n}ez",
  title =        "{\tt tsscds2018}: a code for automated discovery of
                 chemical reaction mechanisms and solving the kinetics",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "23",
  pages =        "1922--1930",
  day =          "5",
  month =        sep,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25370",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:44 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 September 2018",
}

@Article{Turcani:2018:SPT,
  author =       "Lukas Turcani and Enrico Berardo and Kim E. Jelfs",
  title =        "{\tt stk}: a {Python} toolkit for supramolecular
                 assembly",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "23",
  pages =        "1931--1942",
  day =          "5",
  month =        sep,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25377",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:44 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 https://www.math.utah.edu/pub/tex/bib/python.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 September 2018",
}

@Article{Anonymous:2018:CIVbd,
  author =       "Anonymous",
  title =        "Cover Image, Volume 39, Issue 24",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "24",
  pages =        "C1",
  day =          "15",
  month =        sep,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25716",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:44 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "12 October 2018",
}

@Article{Lizana:2018:TII,
  author =       "Ignacio Lizana and Eduardo J. Delgado",
  title =        "Theoretical insights on the inhibition mechanism of a
                 class {A} serine hydrolase by avibactam",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "24",
  pages =        "1943--1948",
  day =          "15",
  month =        sep,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25340",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:44 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "29 April 2018",
}

@Article{vonSzentpaly:2018:ESP,
  author =       "L{\'a}szl{\'o} von Szentp{\'a}ly",
  title =        "Eliminating symmetry problems in electronegativity
                 equalization and correcting self-interaction errors in
                 conceptual {DFT}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "24",
  pages =        "1949--1969",
  day =          "15",
  month =        sep,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25356",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:44 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 August 2018",
}

@Article{Ishikawa:2018:RMC,
  author =       "Takeshi Ishikawa and Kota Sakakura and Yuji
                 Mochizuki",
  title =        "{RI}-{MP3} calculations of biomolecules based on the
                 fragment molecular orbital method",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "24",
  pages =        "1970--1978",
  day =          "15",
  month =        sep,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25368",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:44 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "12 September 2018",
}

@Article{Liu:2018:MHT,
  author =       "Wenlan Liu and Sofia Canola and Andreas K{\"o}hn and
                 Bernd Engels and Fabrizia Negri and Reinhold F. Fink",
  title =        "A model {Hamiltonian} tuned toward high level ab
                 initio calculations to describe the character of
                 excitonic states in perylenebisimide aggregates",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "24",
  pages =        "1979--1989",
  day =          "15",
  month =        sep,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25374",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:44 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "12 October 2018",
}

@Article{Nguyen:2018:HDF,
  author =       "Thao P. Nguyen and Ji Hoon Shim",
  title =        "Hybrid density functional study on the electronic
                 structures and properties of {P3HT-PbS} and {P3HT-CdS}
                 hybrid interface for photovoltaic applications",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "24",
  pages =        "1990--1999",
  day =          "15",
  month =        sep,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25378",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:44 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "12 October 2018",
}

@Article{Thompson:2018:PPC,
  author =       "Helen Nathalia Thompson and Claudia Elizabeth Thompson
                 and Rafael Andrade Caceres and Laurent Emmanuel
                 Dardenne and Paulo Augusto Netz and Hubert Stassen",
  title =        "Prion protein conversion triggered by acidic
                 condition: a molecular dynamics study through different
                 force fields",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "24",
  pages =        "2000--2011",
  day =          "15",
  month =        sep,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25380",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:44 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "20 September 2018",
}

@Article{Dauzhenka:2018:CFE,
  author =       "Taras Dauzhenka and Petras J. Kundrotas and Ilya A.
                 Vakser",
  title =        "Computational {Feasibility} of an {Exhaustive Search}
                 of {Side-Chain Conformations} in {Protein-Protein
                 Docking}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "24",
  pages =        "2012--2021",
  day =          "15",
  month =        sep,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25381",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:44 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "18 September 2018",
}

@Article{Urquiza-Carvalho:2018:EAE,
  author =       "Gabriel A. Urquiza-Carvalho and Gerd B. Rocha and
                 Rafael L{\'o}pez",
  title =        "Efficient algorithm for expanding theoretical electron
                 densities in {Canterakis--Zernike} functions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "24",
  pages =        "2022--2032",
  day =          "15",
  month =        sep,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25376",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:44 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "12 October 2018",
}

@Article{Anonymous:2018:CIVbe,
  author =       "Anonymous",
  title =        "Cover Image, Volume 39, Issue 25",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "25",
  pages =        "C1",
  day =          "30",
  month =        sep,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25023",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:45 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "29 October 2018",
}

@Article{Anonymous:2018:IIx,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "25",
  pages =        "2033--2038",
  day =          "30",
  month =        sep,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25020",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:45 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "29 October 2018",
}

@Article{Nakata:2018:ASD,
  author =       "Hiroya Nakata and Dmitri G. Fedorov",
  title =        "Analytic second derivatives for the efficient
                 electrostatic embedding in the fragment molecular
                 orbital method",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "25",
  pages =        "2039--2050",
  day =          "30",
  month =        sep,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25360",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:45 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "09 October 2018",
}

@Article{Dix:2018:WDW,
  author =       "James Dix and Leo Lue and Paola Carbone",
  title =        "Why different water models predict different
                 structures under {2D} confinement",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "25",
  pages =        "2051--2059",
  day =          "30",
  month =        sep,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25369",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:45 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "18 September 2018",
}

@Article{Sugiura:2018:ROV,
  author =       "Yutaro Sugiura and Kento Suzuki and Toshiyuki
                 Takayanagi and Yukiumi Kita and Masanori Tachikawa",
  title =        "Reduction of {OH} vibrational frequencies in amino
                 acids by positron attachment",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "25",
  pages =        "2060--2066",
  day =          "30",
  month =        sep,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25387",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:45 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "03 October 2018",
}

@Article{Inakollu:2018:SBC,
  author =       "V. S. Sandeep Inakollu and Haibo Yu",
  title =        "A systematic benchmarking of computational vibrational
                 spectroscopy with {DFTB3}: Normal mode analysis and
                 {Fast Fourier Transform} dipole autocorrelation
                 function",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "25",
  pages =        "2067--2078",
  day =          "30",
  month =        sep,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25390",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:45 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "09 October 2018",
}

@Article{Chen:2018:MES,
  author =       "Wei Chen and Andrew L. Ferguson",
  title =        "Molecular enhanced sampling with autoencoders:
                 On-the-fly collective variable discovery and
                 accelerated free energy landscape exploration",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "25",
  pages =        "2079--2102",
  day =          "30",
  month =        sep,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25520",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:45 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "14 October 2018",
}

@Article{Tran:2018:SSE,
  author =       "Van Tan Tran and Quoc Tri Tran",
  title =        "Spin State Energetics of {VGe$_n^{- \slash 0}$} ($n$ =
                 5--7) Clusters and New Assignments of the Anion
                 Photoelectron Spectra",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "25",
  pages =        "2103--2109",
  day =          "30",
  month =        sep,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25527",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:45 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "12 September 2018",
}

@Article{Roe:2018:PCE,
  author =       "Daniel R. Roe and Thomas E. {Cheatham III}",
  title =        "Parallelization of {CPPTRAJ} enables large scale
                 analysis of molecular dynamics trajectory data",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "25",
  pages =        "2110--2117",
  day =          "30",
  month =        sep,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25382",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:45 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "03 October 2018",
}

@Article{Sega:2018:PPP,
  author =       "Marcello Sega and Gy{\"o}rgy Hantal and Bal{\'a}zs
                 F{\'a}bi{\'a}n and P{\'a}l Jedlovszky",
  title =        "{Pytim}: a {Python} package for the interfacial
                 analysis of molecular simulations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "25",
  pages =        "2118--2125",
  day =          "30",
  month =        sep,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25384",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:45 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 https://www.math.utah.edu/pub/tex/bib/python.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "10 October 2018",
}

@Article{Nava:2018:IDM,
  author =       "M. Nava",
  title =        "Implementing dimer metadynamics using gromacs",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "25",
  pages =        "2126--2132",
  day =          "30",
  month =        sep,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25386",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:45 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "11 October 2018",
}

@Article{Speldrich:2018:CUS,
  author =       "Manfred Speldrich and Jan van Leusen and Paul
                 K{\"o}gerler",
  title =        "{CONDON 3.0}: An Updated Software Package for
                 Magnetochemical Analysis --- All the Way to Polynuclear
                 Actinide Complexes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "25",
  pages =        "2133--2145",
  day =          "30",
  month =        sep,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25389",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:45 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "22 September 2018",
}

@Article{Anonymous:2018:CIVbf,
  author =       "Anonymous",
  title =        "Cover Image, Volume 39, Issue 26",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "26",
  pages =        "C1",
  day =          "5",
  month =        oct,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25024",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:45 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "31 October 2018",
}

@Article{Anonymous:2018:IIy,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "26",
  pages =        "2147--2151",
  day =          "5",
  month =        oct,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25027",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:45 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "31 October 2018",
}

@Article{Li:2018:SBS,
  author =       "M. W. Li and P. M. Zimmerman",
  title =        "Stepwise basis set selection",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "26",
  pages =        "2153--2162",
  day =          "5",
  month =        oct,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25363",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:45 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "21 September 2018",
}

@Article{Evarestov:2018:IRA,
  author =       "Robert A. Evarestov and Andrei V. Bandura",
  title =        "Infrared and {Raman} active vibrational modes in
                 {MoS$_2$}-based nanotubes: Symmetry analysis and
                 first-principles calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "26",
  pages =        "2163--2172",
  day =          "5",
  month =        oct,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25530",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:45 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "14 October 2018",
}

@Article{Morrison:2018:DBH,
  author =       "Adrian F. Morrison and Evgeny Epifanovsky and John M.
                 Herbert",
  title =        "Double-buffered, heterogeneous {CPU} + {GPU} integral
                 digestion algorithm for single-excitation calculations
                 involving a large number of excited states",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "26",
  pages =        "2173--2182",
  day =          "5",
  month =        oct,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25531",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:45 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "03 October 2018",
}

@Article{Jablonski:2018:BPB,
  author =       "Miroslaw Jablo{\'n}ski",
  title =        "Bond paths between distant atoms do not necessarily
                 indicate dominant interactions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "26",
  pages =        "2183--2195",
  day =          "5",
  month =        oct,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25532",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:45 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "09 October 2018",
}

@Article{Kuenzer:2018:PVC,
  author =       "Ulrich Kuenzer and Martin Klotz and Thomas S. Hofer",
  title =        "Probing vibrational coupling via a grid-based quantum
                 approach --- an efficient strategy for accurate
                 calculations of localized normal modes in solid-state
                 systems",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "26",
  pages =        "2196--2209",
  day =          "5",
  month =        oct,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25533",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:45 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "20 October 2018",
}

@Article{Heffernan:2018:SSB,
  author =       "Rhys Heffernan and Kuldip Paliwal and James Lyons and
                 Jaswinder Singh and Yuedong Yang and Yaoqi Zhou",
  title =        "Single-sequence-based prediction of protein secondary
                 structures and solvent accessibility by deep
                 whole-sequence learning",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "26",
  pages =        "2210--2216",
  day =          "5",
  month =        oct,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25534",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:45 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "14 October 2018",
}

@Article{Smith:2018:MSS,
  author =       "Marisa E. Smith and N. J. B. Green and S. M.
                 Pimblott",
  title =        "Methods for the {Simulation} of the {Slowing} of
                 {Low-Energy Electrons} in {Water}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "26",
  pages =        "2217--2225",
  day =          "5",
  month =        oct,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25536",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:45 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "20 September 2018",
}

@Article{Maurer:2018:CFE,
  author =       "Manuela Maurer and Niels Hansen and Chris
                 Oostenbrink",
  title =        "Comparison of free-energy methods using a
                 tripeptide-water model system",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "26",
  pages =        "2226--2242",
  day =          "5",
  month =        oct,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25537",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:45 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "02 October 2018",
}

@Article{Cammi:2018:ACP,
  author =       "Roberto Cammi and Bo Chen and Martin Rahm",
  title =        "Analytical calculation of pressure for confined atomic
                 and molecular systems using the {eXtreme-Pressure
                 Polarizable Continuum Model}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "26",
  pages =        "2243--2250",
  day =          "5",
  month =        oct,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25544",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:45 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "22 September 2018",
}

@Article{Stoliaroff:2018:PEU,
  author =       "Adrien Stoliaroff and St{\'e}phane Jobic and Camille
                 Latouche",
  title =        "{PyDEF 2.0}: An Easy to Use Post-treatment Software
                 for Publishable Charts Featuring a Graphical User
                 Interface",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "26",
  pages =        "2251--2261",
  day =          "5",
  month =        oct,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25543",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:45 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 https://www.math.utah.edu/pub/tex/bib/python.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "03 October 2018",
}

@Article{Anonymous:2018:CIVbg,
  author =       "Anonymous",
  title =        "Cover Image, Volume 39, Issue 27",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "27",
  pages =        "C1",
  day =          "15",
  month =        oct,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25031",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:46 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "31 October 2018",
}

@Article{Anonymous:2018:IIz,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "27",
  pages =        "2263--2267",
  day =          "15",
  month =        oct,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25028",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:46 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "31 October 2018",
}

@Article{Wu:2018:RLG,
  author =       "Xue Wu and Si Zhou and Xiaoming Huang and Maodu Chen
                 and R. Bruce King and Jijun Zhao",
  title =        "Revisit of large-gap {Si$_{16}$} clusters
                 encapsulating group-{IV} metal atoms {(Ti, Zr, Hf)}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "27",
  pages =        "2268--2272",
  day =          "15",
  month =        oct,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25545",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:46 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "12 September 2018",
}

@Article{Myburgh:2018:CEC,
  author =       "Dirkie Myburgh and Stuart von Berg and Jan Dillen",
  title =        "A comparison of energetic criteria to probe the
                 stabilizing interaction resulting from a bond path
                 between congested atoms",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "27",
  pages =        "2273--2282",
  day =          "15",
  month =        oct,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25547",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:46 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 August 2018",
}

@Article{deLange:2018:FBC,
  author =       "Jurgens H. de Lange and Dani{\"e}l M. E. van Niekerk
                 and Ignacy Cukrowski",
  title =        "{FALDI-based} criterion for and the origin of an
                 electron density bridge with an associated (3,-1)
                 critical point on {Bader}'s molecular graph",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "27",
  pages =        "2283--2299",
  day =          "15",
  month =        oct,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25548",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:46 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "14 October 2018",
}

@Article{Silanteva:2018:RDE,
  author =       "Irina Silanteva and Andrei V. Komolkin",
  title =        "Representation of {DNA} environment: Spiral staircase
                 distribution function",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "27",
  pages =        "2300--2306",
  day =          "15",
  month =        oct,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25549",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:46 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "09 October 2018",
}

@Article{Chen:2018:RDH,
  author =       "Xian Chen and Jian Song and Zhe-Ning Chen and Tan Jin
                 and Fengqin Long and Hua Xie and Yisong Zheng and Wei
                 Zhuang and Lu Zhang",
  title =        "Rational designing of
                 $8$-hydroxyquinolin-imidazolinone-based fluorescent
                 protein mutants with dramatically red shifted emission:
                 a computational study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "27",
  pages =        "2307--2315",
  day =          "15",
  month =        oct,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25552",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:46 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "14 October 2018",
}

@Article{Yuan:2018:MIW,
  author =       "Haiyan Yuan and Lihan Zhu and Wenliang Li and Jingping
                 Zhang",
  title =        "Mechanistic insight on water and substrate catalyzed
                 the synthesis of 3-(1
                 {H}-indol-$3$-yl)-$2$-(4-methoxybenzyl)isoindolin-$1$-one:
                 Driving by noncovalent interactions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "27",
  pages =        "2316--2323",
  day =          "15",
  month =        oct,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25563",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:46 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "03 October 2018",
}

@Article{Qian:2018:MIB,
  author =       "Min Qian and Bowen Qin and Haiyan Yuan and Wenliang Li
                 and Jingping Zhang",
  title =        "Mechanistic insights into
                 {N}-Bromosuccinimide-promoted synthesis of
                 imidazo[1,2-a]pyridine in water: Reactivity mediated by
                 substrates and solvent",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "27",
  pages =        "2324--2332",
  day =          "15",
  month =        oct,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25564",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:46 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "20 September 2018",
}

@Article{Hayami:2018:RLS,
  author =       "Masao Hayami and Junji Seino and Yuya Nakajima and
                 Masahiko Nakano and Yasuhiro Ikabata and Takeshi
                 Yoshikawa and Takuro Oyama and Kenta Hiraga and So
                 Hirata and Hiromi Nakai",
  title =        "{RAQET}: Large-scale two-component relativistic
                 quantum chemistry program package",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "27",
  pages =        "2333--2344",
  day =          "15",
  month =        oct,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25364",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:46 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "20 September 2018",
}

@Article{Anonymous:2018:CIVbh,
  author =       "Anonymous",
  title =        "Cover Image, Volume 39, Issue 28",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "28",
  pages =        "C1",
  day =          "30",
  month =        oct,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25032",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:46 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "09 November 2018",
}

@Article{Anonymous:2018:IIba,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "28",
  pages =        "2345--2349",
  day =          "30",
  month =        oct,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25035",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:46 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "09 November 2018",
}

@Article{Xu:2018:LPS,
  author =       "Lihua Xu and Anshuman Kumar and Bryan M. Wong",
  title =        "Linear polarizabilities and second
                 hyperpolarizabilities of streptocyanines: Results from
                 broken-symmetry {DFT} and new {CCSD(T)} benchmarks",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "28",
  pages =        "2350--2359",
  day =          "30",
  month =        oct,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25519",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:46 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "03 October 2018",
}

@Article{Sieradzan:2018:NPN,
  author =       "Adam K. Sieradzan and Artur Gieldo{\'n} and Yanping
                 Yin and Yi He and Harold A. Scheraga and Adam Liwo",
  title =        "A new protein nucleic-acid coarse-grained force field
                 based on the {UNRES} and {NARES-2P} force fields",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "28",
  pages =        "2360--2370",
  day =          "30",
  month =        oct,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25571",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:46 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "11 October 2018",
}

@Article{Oliver:2018:IMC,
  author =       "Antoni Oliver and Christopher A. Hunter and Rafel
                 Prohens and Josep Lluis Rossell{\'o}",
  title =        "An improved methodology to compute surface site
                 interaction points using high density molecular
                 electrostatic potential surfaces",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "28",
  pages =        "2371--2377",
  day =          "30",
  month =        oct,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25574",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:46 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 October 2018",
}

@Article{Vikramaditya:2018:INE,
  author =       "Talapunur Vikramaditya and Jeng-Da Chai and Shiang-Tai
                 Lin",
  title =        "Impact of non-empirically tuning the range-separation
                 parameter of long-range corrected hybrid functionals on
                 ionization potentials, electron affinities, and
                 fundamental gaps",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "28",
  pages =        "2378--2384",
  day =          "30",
  month =        oct,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25575",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:46 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 September 2018",
}

@Article{Li:2018:MSF,
  author =       "Jingbai Li and Divya Tadakamalla and Andrey Yu.
                 Rogachev",
  title =        "Modulating stability of functionalized fullerene
                 cations {[R-C$_60$]$^+$} with the nature of {R}-group",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "28",
  pages =        "2385--2396",
  day =          "30",
  month =        oct,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25579",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:46 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "11 October 2018",
}

@Article{Hu:2018:WLS,
  author =       "Dan Hu and Xiaoqing Guan and Yukun Wang",
  title =        "Weighted least square analysis method for free energy
                 calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "28",
  pages =        "2397--2404",
  day =          "30",
  month =        oct,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25580",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:46 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "30 October 2018",
}

@Article{Takahashi:2018:REA,
  author =       "Keisuke Takahashi and Itsuki Miyazato",
  title =        "Rapid estimation of activation energy in heterogeneous
                 catalytic reactions via machine learning",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "28",
  pages =        "2405--2408",
  day =          "30",
  month =        oct,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25567",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:46 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "20 October 2018",
}

@Article{Xu:2018:MIP,
  author =       "Xianjin Xu and Chengfei Yan and Xiaoqin Zou",
  title =        "{MDockPeP}: an ab-initio protein-peptide docking
                 server",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "28",
  pages =        "2409--2413",
  day =          "30",
  month =        oct,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25555",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:46 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 October 2018",
}

@Article{Anonymous:2018:CIVbi,
  author =       "Anonymous",
  title =        "Cover Image, Volume 39, Issue 29",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "29",
  pages =        "C1",
  day =          "5",
  month =        nov,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25039",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:47 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "14 November 2018",
}

@Article{Anonymous:2018:IIbb,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "29",
  pages =        "2415--2419",
  day =          "5",
  month =        nov,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25036",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:47 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "14 November 2018",
}

@Article{Zhou:2018:FNC,
  author =       "Xiaowang W. Zhou and Michael E. Foster and Ryan B.
                 Sills",
  title =        "An {Fe-Ni-Cr} embedded atom method potential for
                 austenitic and ferritic systems",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "29",
  pages =        "2420--2431",
  day =          "5",
  month =        nov,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25573",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:47 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "31 October 2018",
}

@Article{Liu:2018:PFF,
  author =       "Jian-Biao Liu and Xin Chen and Jun-Bo Lu and
                 Hong-Qiang Cui and Jun Li",
  title =        "Polarizable force field parameterization and
                 theoretical simulations of {ThCl$_4$} {-LiCl} molten
                 salts",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "29",
  pages =        "2432--2438",
  day =          "5",
  month =        nov,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25558",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:47 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 October 2018",
}

@Article{Schulz:2018:SHA,
  author =       "Christine E. Schulz and Achintya Kumar Dutta and
                 R{\'o}bert Izs{\'a}k and Dimitrios A. Pantazis",
  title =        "Systematic {High-Accuracy Prediction} of {Electron
                 Affinities} for {Biological Quinones}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "29",
  pages =        "2439--2451",
  day =          "5",
  month =        nov,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25570",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:47 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "03 October 2018",
}

@Article{Mitchell:2018:DFT,
  author =       "Izaac Mitchell and B{\'a}lint Aradi and Alister J.
                 Page",
  title =        "Density functional tight binding-based free energy
                 simulations in the {DFTB+} program",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "29",
  pages =        "2452--2458",
  day =          "5",
  month =        nov,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25583",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:47 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "20 September 2018",
}

@Article{Tupikina:2018:OES,
  author =       "Elena Yu. Tupikina and Alexandra A. Efimova and Gleb
                 S. Denisov and Peter M. Tolstoy",
  title =        "Outer electronic shell visualization by {NMR} chemical
                 shift {Laplacian} of a helium probe",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "29",
  pages =        "2459--2462",
  day =          "5",
  month =        nov,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25585",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:47 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "14 November 2018",
}

@Article{Schwalbe:2018:FLO,
  author =       "Sebastian Schwalbe and Torsten Hahn and Simon Liebing
                 and Kai Trepte and Jens Kortus",
  title =        "{Fermi--L{\"o}wdin} orbital self-interaction corrected
                 density functional theory: Ionization potentials and
                 enthalpies of formation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "29",
  pages =        "2463--2471",
  day =          "5",
  month =        nov,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25586",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:47 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "11 October 2018",
}

@Article{Barletta:2018:DFA,
  author =       "German P. Barletta and Marcia Anahi Hasenahuer and
                 Maria Silvina Fornasari and Gustavo Parisi and
                 Sebastian Fernandez-Alberti",
  title =        "Dynamics fingerprints of active conformers of
                 epidermal growth factor receptor kinase",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "29",
  pages =        "2472--2480",
  day =          "5",
  month =        nov,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25590",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:47 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "09 October 2018",
}

@Article{Elias:2018:MIS,
  author =       "Thiago Castilho Elias and Humberto C{\'e}sar
                 Brand{\~a}o de Oliveira and Nelson Jos{\'e} Freitas da
                 Silveira",
  title =        "{MB-Isoster}: a software for bioisosterism
                 simulation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "29",
  pages =        "2481--2487",
  day =          "5",
  month =        nov,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25581",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:47 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "14 October 2018",
}

@Article{Anonymous:2018:CIVbj,
  author =       "Anonymous",
  title =        "Cover Image, Volume 39, Issue 30",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "30",
  pages =        "C1",
  day =          "15",
  month =        nov,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25043",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:47 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "17 November 2018",
}

@Article{Anonymous:2018:IIbc,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "30",
  pages =        "2489--2493",
  day =          "15",
  month =        nov,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25040",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:47 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "17 November 2018",
}

@Article{Hallen:2018:OOS,
  author =       "Mark A. Hallen and Jeffrey W. Martin and Adegoke
                 Ojewole and Jonathan D. Jou and Anna U. Lowegard and
                 Marcel S. Frenkel and Pablo Gainza and Hunter M.
                 Nisonoff and Aditya Mukund and Siyu Wang and Graham T.
                 Holt and David Zhou and Elizabeth Dowd and Bruce R.
                 Donald",
  title =        "{OSPREY 3.0}: Open-source protein redesign for you,
                 with powerful new features",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "30",
  pages =        "2494--2507",
  day =          "15",
  month =        nov,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25522",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:47 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/gnu.bib;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "14 October 2018",
}

@Article{Coutinho:2018:KOH,
  author =       "Nayara D. Coutinho and Flavio O. Sanches-Neto and
                 Valter H. Carvalho-Silva and Heibbe C. B. de Oliveira
                 and Luiz A. Ribeiro and Vincenzo Aquilanti",
  title =        "Kinetics of the {OH + HCl $ \to $ H$_2$O + Cl}
                 reaction: Rate determining roles of stereodynamics and
                 roaming and of quantum tunneling",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "30",
  pages =        "2508--2516",
  day =          "15",
  month =        nov,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25597",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:47 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "26 October 2018",
}

@Article{Utecht:2018:DIL,
  author =       "Manuel Utecht and Tina Gaebel and Tillmann Klamroth",
  title =        "Desorption induced by low energy charge carriers on
                 {Si(111)}-$ 7 \times 7 $: First principles molecular
                 dynamics for benzene derivates",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "30",
  pages =        "2517--2525",
  day =          "15",
  month =        nov,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25607",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:47 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "26 October 2018",
}

@Article{Raychev:2018:CAS,
  author =       "Deyan Raychev and Gotthard Seifert and Jens-Uwe Sommer
                 and Olga Guskova",
  title =        "A comparative analysis of symmetric
                 diketopyrrolopyrrole-cored small conjugated molecules
                 with aromatic flanks: From geometry to charge
                 transport",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "30",
  pages =        "2526--2538",
  day =          "15",
  month =        nov,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25609",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:47 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "11 October 2018",
}

@Article{Na:2018:TIN,
  author =       "Sehee Na and Thomas Steinbrecher and Thorsten
                 Koslowski",
  title =        "Thermodynamic integration network approach to ion
                 transport through protein channels: Perspectives and
                 limits",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "30",
  pages =        "2539--2550",
  day =          "15",
  month =        nov,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25615",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:47 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "11 October 2018",
}

@Article{Eberhardt:2018:USA,
  author =       "J{\'e}r{\^o}me Eberhardt and Roland H. Stote and
                 Annick Dejaegere",
  title =        "{Unrolr}: Structural analysis of protein conformations
                 using stochastic proximity embedding",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "30",
  pages =        "2551--2557",
  day =          "15",
  month =        nov,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25599",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:47 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "17 November 2018",
}

@Article{Anonymous:2018:CIVbk,
  author =       "Anonymous",
  title =        "Cover Image, Volume 39, Issue 31",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "31",
  pages =        "C1",
  day =          "5",
  month =        dec,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25044",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:48 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "28 November 2018",
}

@Article{Anonymous:2018:IIbd,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "31",
  pages =        "2559--2563",
  day =          "5",
  month =        dec,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25047",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:48 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "28 November 2018",
}

@Article{Beu:2018:CFF,
  author =       "Titus Adrian Beu and Andrada-Elena Ailenei and
                 Alexandra Farcas",
  title =        "{CHARMM} force field for protonated
                 polyethyleneimine",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "31",
  pages =        "2564--2575",
  day =          "5",
  month =        dec,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25637",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:48 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "26 October 2018",
}

@Article{Yagi:2018:SMP,
  author =       "Tomoaki Yagi and Hirofumi Sato",
  title =        "A simple model of planar membrane: an integral
                 equation investigation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "31",
  pages =        "2576--2581",
  day =          "5",
  month =        dec,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25638",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:48 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "05 November 2018",
}

@Article{Khan:2018:HPT,
  author =       "Jahanzeb Khan and Yunpeng Liu and Tianqi Zhao and Hua
                 Geng and Wei Xu and Zhigang Shuai",
  title =        "High performance thermoelectric materials based on
                 metal organic coordination polymers through
                 first-principles band engineering",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "31",
  pages =        "2582--2588",
  day =          "5",
  month =        dec,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25639",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:48 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "15 November 2018",
}

@Article{Pagola:2018:IRE,
  author =       "Gabriel I. Pagola and Martin A. B. Larsen and Marta
                 Ferraro and Stephan P. A. Sauer",
  title =        "The influence of relativistic effects on nuclear
                 magnetic resonance spin-spin coupling constant
                 polarizabilities of {H$_2$ O$_2$}, {H$_2$ S$_2$},
                 {H$_2$ Se$_2$}, and {H$_2$ Te$_2$}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "31",
  pages =        "2589--2600",
  day =          "5",
  month =        dec,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25648",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:48 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "28 November 2018",
}

@Article{Feng:2018:TST,
  author =       "Songyan Feng and Keke Wen and Yubing Si and Xugeng Guo
                 and Jinglai Zhang",
  title =        "Theoretical studies on thermally activated delayed
                 fluorescence mechanism of a series of organic
                 light-emitting diodes emitters comprising
                 2,7-diphenylamino-9,9-dimethylacridine as electron
                 donor",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "31",
  pages =        "2601--2606",
  day =          "5",
  month =        dec,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25708",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:48 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 October 2018",
}

@Article{Salvadori:2018:DCB,
  author =       "Andrea Salvadori and Marco Fus{\`e} and Giordano
                 Mancini and Sergio Rampino and Vincenzo Barone",
  title =        "Diving into chemical bonding: an immersive analysis of
                 the electron charge rearrangement through virtual
                 reality",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "31",
  pages =        "2607--2617",
  day =          "5",
  month =        dec,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25523",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:48 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "02 October 2018",
}

@Article{Anonymous:2018:CIVbl,
  author =       "Anonymous",
  title =        "Cover Image, Volume 39, Issue 32",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "32",
  pages =        "C1",
  day =          "15",
  month =        dec,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25048",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:48 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "04 December 2018",
}

@Article{Anonymous:2018:IIbe,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "32",
  pages =        "2619--2623",
  day =          "15",
  month =        dec,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25051",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:48 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "04 December 2018",
}

@Article{Lemkul:2018:PFF,
  author =       "Justin A. Lemkul and Alexander D. {MacKerell Jr.}",
  title =        "Polarizable force field for {RNA} based on the
                 classical {Drude} oscillator",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "32",
  pages =        "2624--2646",
  day =          "15",
  month =        dec,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25709",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:48 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "04 December 2018",
}

@Article{Schnack-Petersen:2018:RDH,
  author =       "Anna Kristina Schnack-Petersen and Pi A. B. Haase and
                 Rasmus Faber and Patricio F. Provasi and Stephan P. A.
                 Sauer",
  title =        "{RPA(D)} and {HRPA(D)}: Two new models for
                 calculations of {NMR} indirect nuclear spin-spin
                 coupling constants",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "32",
  pages =        "2647--2666",
  day =          "15",
  month =        dec,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25712",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:48 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "04 December 2018",
}

@Article{Dandu:2018:PDF,
  author =       "Naveen K. Dandu and Olajumoke Adeyiga and Dipak Panthi
                 and Shaina A. Bird and Samuel O. Odoh",
  title =        "Performance of density functional theory for
                 describing hetero-metallic active-site motifs for
                 methane-to-methanol conversion in metal-exchanged
                 zeolites",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "32",
  pages =        "2667--2678",
  day =          "15",
  month =        dec,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25714",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:48 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "31 October 2018",
}

@Article{Araki:2018:IAP,
  author =       "Mitsugu Araki and Hiroaki Iwata and Biao Ma and Atsuto
                 Fujita and Kei Terayama and Yukari Sagae and Fumie Ono
                 and Koji Tsuda and Narutoshi Kamiya and Yasushi Okuno",
  title =        "Improving the {Accuracy} of {Protein-Ligand Binding
                 Mode Prediction Using} a {Molecular Dynamics-Based
                 Pocket Generation Approach}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "32",
  pages =        "2679--2689",
  day =          "15",
  month =        dec,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25715",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:48 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "04 December 2018",
}

@Article{Narsaria:2018:RDN,
  author =       "Ayush K. Narsaria and Jordi Poater and C{\'e}lia
                 Fonseca Guerra and Andreas W. Ehlers and Koop
                 Lammertsma and F. Matthias Bickelhaupt",
  title =        "Rational design of near-infrared absorbing organic
                 dyes: Controlling the {HOMO--LUMO} gap using
                 quantitative molecular orbital theory",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "32",
  pages =        "2690--2696",
  day =          "15",
  month =        dec,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25731",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:48 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "04 December 2018",
}

@Article{Bohme:2018:RDM,
  author =       "Michael B{\"o}hme and Winfried Plass",
  title =        "{rhOver}: Determination of magnetic anisotropy and
                 related properties for {dysprosium(III)} single-ion
                 magnets by semiempirical approaches utilizing
                 {Hartree--Fock} wave functions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "39",
  number =       "32",
  pages =        "2697--2712",
  day =          "15",
  month =        dec,
  year =         "2018",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25565",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:48 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 October 2018",
}

@Article{Anonymous:2019:CIVa,
  author =       "Anonymous",
  title =        "Cover Image, Volume 40, Issue 1",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "1",
  pages =        "C1",
  day =          "5",
  month =        jan,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25391",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:49 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "05 December 2018",
}

@Article{Anonymous:2019:IIa,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "1",
  pages =        "1--10",
  day =          "5",
  month =        jan,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25392",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:49 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "05 December 2018",
}

@Article{Morokuma:2019:F,
  author =       "Keiji Morokuma",
  title =        "Foreword",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "1",
  pages =        "11--13",
  day =          "5",
  month =        jan,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25765",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:49 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "05 December 2018",
}

@Article{Ohno:2019:ECA,
  author =       "Koichi Ohno and Hiroko Satoh and Takeaki Iwamoto and
                 Hiroaki Tokoyama and Hideo Yamakado",
  title =        "Exploration of {Carbon Allotropes} with
                 {Four}-membered {Ring Structures} on {Quantum Chemical
                 Potential Energy Surfaces}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "1",
  pages =        "14--28",
  day =          "5",
  month =        jan,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25556",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:49 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "03 October 2018",
}

@Article{Chan:2019:RTR,
  author =       "Bun Chan and Yukio Kawashima and Kimihiko Hirao",
  title =        "The {reHISS Three-Range Exchange Functional} with an
                 {Optimal Variation} of {Hartree--Fock} and {Its Use} in
                 the {reHISSB-D Density Functional Theory Method}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "1",
  pages =        "29--38",
  day =          "5",
  month =        jan,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25383",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:49 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "18 September 2018",
}

@Article{Dupuis:2019:MOA,
  author =       "Michel Dupuis and Meghana Nallapu",
  title =        "Maximal orbital analysis of molecular wavefunctions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "1",
  pages =        "39--50",
  day =          "5",
  month =        jan,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25385",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:49 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "18 September 2018",
}

@Article{Jayasinghe-Arachchige:2019:HCD,
  author =       "Vindi M. Jayasinghe-Arachchige and Qiaoyu Hu and
                 Gaurav Sharma and Thomas J. Paul and Marcus Lundberg
                 and David Quinonero and Tatjana N. Parac-Vogt and
                 Rajeev Prabhakar",
  title =        "Hydrolysis of chemically distinct sites of human serum
                 albumin by polyoxometalate: a hybrid {{QM\slash} MM
                 (ONIOM)} study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "1",
  pages =        "51--61",
  day =          "5",
  month =        jan,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25528",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:49 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "20 September 2018",
}

@Article{Dahy:2019:IHU,
  author =       "AbdelRahman A. Dahy and Nobuaki Koga",
  title =        "Imine hydrosilylation using an iron complex catalyst:
                 a computational study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "1",
  pages =        "62--71",
  day =          "5",
  month =        jan,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25529",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:49 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 October 2018",
}

@Article{Fumanal:2019:ESR,
  author =       "Maria Fumanal and Yu Harabuchi and Etienne
                 Gindensperger and Satoshi Maeda and Chantal Daniel",
  title =        "Excited-State Reactivity of {[Mn(im)(CO)$_3$
                 (phen)]$^+$}: a Structural Exploration",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "1",
  pages =        "72--81",
  day =          "5",
  month =        jan,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25535",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:49 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "12 September 2018",
}

@Article{Chan:2019:OIE,
  author =       "Bun Chan and Leo Radom",
  title =        "An {ONIOM} investigation of the effect of conformation
                 on bond dissociation energies in peptides",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "1",
  pages =        "82--88",
  day =          "5",
  month =        jan,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25538",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:49 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 November 2018",
}

@Article{Nakano:2019:QME,
  author =       "Masayoshi Nakano and Takanori Nagami and Takayoshi
                 Tonami and Kenji Okada and Soichi Ito and Ryohei Kishi
                 and Yasutaka Kitagawa and Takashi Kubo",
  title =        "Quantum Master Equation Approach to Singlet Fission
                 Dynamics in Pentacene Linear Aggregate Models: Size
                 Dependences of Excitonic Coupling Effects",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "1",
  pages =        "89--104",
  day =          "5",
  month =        jan,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25539",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:49 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "18 September 2018",
}

@Article{Song:2019:ALR,
  author =       "Jong-Won Song and Kimihiko Hirao",
  title =        "Accelerated long-range corrected exchange functional
                 using a two-{Gaussian} operator combined with
                 one-parameter progressive correlation functional
                 {[LC-BOP(2Gau)]}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "1",
  pages =        "105--112",
  day =          "5",
  month =        jan,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25542",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:49 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 November 2018",
}

@Article{Kawashima:2019:TIR,
  author =       "Kyohei Kawashima and Takehiro Sato and Masamichi
                 Ogasawara and Ken Kamikawa and Seiji Mori",
  title =        "Theoretical investigations of {Rh}-catalyzed
                 asymmetric 1,4-addition to enones using planar-chiral
                 phosphine-olefin ligands",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "1",
  pages =        "113--118",
  day =          "5",
  month =        jan,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25550",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:49 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 August 2018",
}

@Article{Hrovat:2019:CNP,
  author =       "David A. Hrovat and Xue-Bin Wang and Weston Thatcher
                 Borden",
  title =        "Calculations on 1,8-naphthoquinone predict that the
                 ground state of this diradical is a singlet",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "1",
  pages =        "119--126",
  day =          "5",
  month =        jan,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25551",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:49 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "03 October 2018",
}

@Article{Shiraogawa:2019:PPF,
  author =       "Takafumi Shiraogawa and Gaelle Candel and Ryoichi
                 Fukuda and Ilaria Ciofini and Carlo Adamo and Akimitsu
                 Okamoto and Masahiro Ehara",
  title =        "Photophysical properties of fluorescent imaging
                 biological probes of nucleic acids: {SAC-CI} and
                 {TD-DFT} study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "1",
  pages =        "127--134",
  day =          "5",
  month =        jan,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25553",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:49 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 August 2018",
}

@Article{Patel:2019:SNA,
  author =       "Lara A. Patel and James T. Kindt",
  title =        "Simulations of {NaCl} Aggregation from Solution:
                 Solvent Determines Topography of Free Energy
                 Landscape",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "1",
  pages =        "135--147",
  day =          "5",
  month =        jan,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25554",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:49 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "03 October 2018",
}

@Article{Matsuzaki:2019:ENF,
  author =       "Rei Matsuzaki and Kazuo Takatsuka",
  title =        "Electronic and nuclear flux analysis on nonadiabatic
                 electron transfer reaction: a view from
                 single-configuration adiabatic {Born--Huang}
                 representation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "1",
  pages =        "148--163",
  day =          "5",
  month =        jan,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25557",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:49 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "05 December 2018",
}

@Article{Higuchi:2019:MUA,
  author =       "Chisa Higuchi and Hiromasa Tanaka and Kazunari
                 Yoshizawa",
  title =        "Molecular understanding of the adhesive interactions
                 between silica surface and epoxy resin: Effects of
                 interfacial water",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "1",
  pages =        "164--171",
  day =          "5",
  month =        jan,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25559",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:49 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "10 October 2018",
}

@Article{Kawashima:2019:PIM,
  author =       "Yukio Kawashima and Keisuke Sawada and Takahito
                 Nakajima and Masanori Tachikawa",
  title =        "A path integral molecular dynamics study on
                 intermolecular hydrogen bond of acetic acid-arsenic
                 acid anion and acetic acid-phosphoric acid anion
                 clusters",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "1",
  pages =        "172--180",
  day =          "5",
  month =        jan,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25562",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:49 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "09 October 2018",
}

@Article{Takagi:2019:EPN,
  author =       "Nozomi Takagi and Masayuki Nakagaki and Kazuya
                 Ishimura and Ryoichi Fukuda and Masahiro Ehara and
                 Shigeyoshi Sakaki",
  title =        "Electronic processes in {NO} dimerization on {Ag} and
                 {Cu} clusters: {DFT} and {MRMP2} studies",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "1",
  pages =        "181--190",
  day =          "5",
  month =        jan,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25568",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:49 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "31 October 2018",
}

@Article{Gordeev:2019:SNC,
  author =       "Evgeniy G. Gordeev and Valentine P. Ananikov",
  title =        "Switching the nature of catalytic centers in
                 {{Pd\slash} NHC} systems by solvent effect driven
                 non-classical {R-NHC Coupling}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "1",
  pages =        "191--199",
  day =          "5",
  month =        jan,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25572",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:49 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "03 October 2018",
}

@Article{Shi:2019:CSF,
  author =       "Xuetao Shi and H. Bernhard Schlegel",
  title =        "Controlling the strong field fragmentation of
                 {ClCHO$^+$} using two laser pulses --- an ab initio
                 molecular dynamics simulation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "1",
  pages =        "200--205",
  day =          "5",
  month =        jan,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25576",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:49 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "14 October 2018",
}

@Article{Tsuneda:2019:TIG,
  author =       "Takao Tsuneda",
  title =        "Theoretical investigations on geometrical and
                 electronic structures of silver clusters",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "1",
  pages =        "206--211",
  day =          "5",
  month =        jan,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25577",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:49 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  note =         "See comment \cite{Nhat:2019:CTI}.",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "14 October 2018",
}

@Article{Kaledin:2019:BAL,
  author =       "Alexey L. Kaledin and Craig L. Hill and Tianquan Lian
                 and Djamaladdin G. Musaev",
  title =        "A bulk adjusted linear combination of atomic orbitals
                 {(BA-LCAO)} approach for nanoparticles",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "1",
  pages =        "212--221",
  day =          "5",
  month =        jan,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25373",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:49 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "03 October 2018",
}

@Article{Ato:2019:TSC,
  author =       "Yoshinori Ato and Akihide Hayashi and Hiroaki Koga and
                 Kohei Tada and Takashi Kawakami and Shusuke Yamanaka
                 and Mitsutaka Okumura",
  title =        "Theoretical study of correlations between the
                 coordination structures and catalytic activities in
                 polymer-stabilized au nanocluster catalysts",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "1",
  pages =        "222--228",
  day =          "5",
  month =        jan,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25375",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:49 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 November 2018",
}

@Article{Dreux:2019:ESE,
  author =       "Katelyn M. Dreux and Gregory S. Tschumper",
  title =        "Examination of the structures, energetics, and
                 vibrational frequencies of small sulfur-containing
                 prototypical dimers, {(H$_2$ S)$_2$} and {H$_2$
                 {O\slash} H$_2$ S}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "1",
  pages =        "229--236",
  day =          "5",
  month =        jan,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25578",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:49 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "11 October 2018",
}

@Article{Shinagawa:2019:TSC,
  author =       "Chikashi Shinagawa and Yusuke Morikawa and Shin-ichi
                 Nishimura and Hiroshi Ushiyama and Atsuo Yamada and
                 Koichi Yamashita",
  title =        "A Theoretical study on the charge and discharge states
                 of {Na}-ion battery cathode material, {Na$_1 +
                 x$FePO$_4$F}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "1",
  pages =        "237--246",
  day =          "5",
  month =        jan,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25582",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:49 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "20 October 2018",
}

@Article{Jerabek:2019:DES,
  author =       "Paul Jerabek and Peter Schwerdtfeger and Gernot
                 Frenking",
  title =        "Dative and electron-sharing bonding in transition
                 metal compounds",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "1",
  pages =        "247--264",
  day =          "5",
  month =        jan,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25584",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:49 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "26 October 2018",
}

@Article{Tsuchimochi:2019:ESS,
  author =       "Takashi Tsuchimochi and Seiichiro L. Ten-no",
  title =        "Extending spin-symmetry projected coupled-cluster to
                 large model spaces using an iterative null-space
                 projection technique",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "1",
  pages =        "265--278",
  day =          "5",
  month =        jan,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25587",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:49 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "05 December 2018",
}

@Article{Iioka:2019:KSL,
  author =       "Tatsuya Iioka and Satoshi Takahashi and Yuichiro
                 Yoshida and Yoshihiro Matsumura and Shuichi Hiraoka and
                 Hirofumi Sato",
  title =        "A kinetics study of ligand substitution reaction on
                 dinuclear platinum complexes: Stochastic versus
                 deterministic approach",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "1",
  pages =        "279--285",
  day =          "5",
  month =        jan,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25588",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:49 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "09 October 2018",
}

@Article{Anonymous:2019:CIVb,
  author =       "Anonymous",
  title =        "Cover Image, Volume 40, Issue 2",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "2",
  pages =        "C1",
  day =          "15",
  month =        jan,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25455",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:50 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "12 December 2018",
}

@Article{Anonymous:2019:IIb,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "2",
  pages =        "288--296",
  day =          "15",
  month =        jan,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25458",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:50 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "12 December 2018",
}

@Article{Mironov:2019:SSM,
  author =       "Vladimir Mironov and Yuri Alexeev and Vikram Khipple
                 Mulligan and Dmitri G. Fedorov",
  title =        "A systematic study of minima in alanine dipeptide",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "2",
  pages =        "297--309",
  day =          "15",
  month =        jan,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25589",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:50 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 October 2018",
}

@Article{DeSilva:2019:ASE,
  author =       "Nuwan {De Silva} and Matthew A. Adreance and Mark S.
                 Gordon",
  title =        "Application of a semi-empirical dispersion correction
                 for modeling water clusters",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "2",
  pages =        "310--315",
  day =          "15",
  month =        jan,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25596",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:50 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "20 October 2018",
}

@Article{Tachibana:2019:NAQ,
  author =       "Akitomo Tachibana",
  title =        "New aspects of quantum electrodynamics on electronic
                 structure and dynamics",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "2",
  pages =        "316--327",
  day =          "15",
  month =        jan,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25600",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:50 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "09 October 2018",
}

@Article{Nandi:2019:DMC,
  author =       "Apurba Nandi and Chen Qu and Joel M. Bowman",
  title =        "Diffusion {Monte Carlo Calculations} of {Zero-Point
                 Energies} of {Methanol} and {Deuterated Methanol}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "2",
  pages =        "328--332",
  day =          "15",
  month =        jan,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25601",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:50 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "03 October 2018",
}

@Article{Kawakami:2019:DCC,
  author =       "Takashi Kawakami and Koichi Miyagawa and Sandeep
                 Sharma and Toru Saito and Mitsuo Shoji and Satoru
                 Yamada and Shusuke Yamanaka and Mitsutaka Okumura and
                 Takahito Nakajima and Kizashi Yamaguchi",
  title =        "{UNO DMRG CAS CI} calculations of binuclear manganese
                 complex {Mn(IV)$_2$O$_2$ (NHCHCO$_2$)$_4$}: Scope and
                 applicability of {Heisenberg} model",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "2",
  pages =        "333--341",
  day =          "15",
  month =        jan,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25602",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:50 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "20 October 2018",
}

@Article{Bernales:2019:RCH,
  author =       "Varinia Bernales and Robert D. Froese",
  title =        "Rhodium catalyzed hydroformylation of olefins",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "2",
  pages =        "342--348",
  day =          "15",
  month =        jan,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25605",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:50 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "31 October 2018",
}

@Article{Shimamura:2019:IMD,
  author =       "Kohei Shimamura and Fuyuki Shimojo and Aiichiro Nakano
                 and Shigenori Tanaka",
  title =        "Ab initio molecular dynamics study of prebiotic
                 production processes of organic compounds at meteorite
                 impacts on ocean",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "2",
  pages =        "349--359",
  day =          "15",
  month =        jan,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25606",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:50 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "11 October 2018",
}

@Article{Miyahara:2019:PSN,
  author =       "Tomoo Miyahara and Hiroshi Nakatsuji",
  title =        "Photoelectron spectrum of {NO$_2^-$}: {SAC-CI}
                 gradient study of vibrational--rotational structures",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "2",
  pages =        "360--374",
  day =          "15",
  month =        jan,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25608",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:50 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 October 2018",
}

@Article{Kimura:2019:CSE,
  author =       "Ryuto Kimura and Yuh Hijikata and Clothilde A.
                 Eveleens and Alister J. Page and Stephan Irle",
  title =        "Chiral-selective etching effects on carbon nanotube
                 growth at edge carbon atoms",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "2",
  pages =        "375--380",
  day =          "15",
  month =        jan,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25610",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:50 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "12 December 2018",
}

@Article{Pedregal:2019:GAE,
  author =       "Jaime Rodr{\'\i}guez-Guerra Pedregal and Ignacio
                 Funes-Ardoiz and Giuseppe Sciortino and Jos{\'e}-Emilio
                 S{\'a}nchez-Aparicio and Gregori Ujaque and Agust{\'\i}
                 Lled{\'o}s and Jean-Didie Mar{\'e}chal and Feliu
                 Maseras",
  title =        "{GARLEEK}: Adding an extra flavor to {ONIOM}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "2",
  pages =        "381--386",
  day =          "15",
  month =        jan,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25612",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:50 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "21 November 2018",
}

@Article{Savchenkova:2019:MRC,
  author =       "Anna S. Savchenkova and Alexander S. Semenikhin and
                 Ivan V. Chechet and Sergey G. Matveev and Alexander A.
                 Konnov and Alexander M. Mebel",
  title =        "Mechanism and rate constants of the {CH$_2$} + {CH$_2$
                 CO} reactions in triplet and singlet states: a
                 theoretical study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "2",
  pages =        "387--399",
  day =          "15",
  month =        jan,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25613",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:50 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "09 October 2018",
}

@Article{Vujovic:2019:EAD,
  author =       "Milena Vujovi{\'c} and Mioy Huynh and Sebastian
                 Steiner and Pablo Garcia-Fernandez and Marcus Elstner
                 and Qiang Cui and Maja Gruden",
  title =        "Exploring the applicability of density functional
                 tight binding to transition metal ions.
                 {Parameterization} for nickel with the spin-polarized
                 {DFTB3} model",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "2",
  pages =        "400--413",
  day =          "15",
  month =        jan,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25614",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:50 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "09 October 2018",
}

@Article{Nakatani:2019:CLA,
  author =       "Naoki Nakatani and Masahiko Hada",
  title =        "Can large active-space {CASSCF} calculation make sense
                 to the reaction analysis of iron complex? {A} benchmark
                 study of methane oxidation reaction by {FeO$^+$}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "2",
  pages =        "414--420",
  day =          "15",
  month =        jan,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25640",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:50 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 October 2018",
}

@Article{Matsumoto:2019:ACC,
  author =       "Kentaro Matsumoto and Masayoshi Takayanagi and Yuichi
                 Suzuki and Nobuaki Koga and Masataka Nagaoka",
  title =        "Atomistic chemical computation of olefin
                 polymerization reaction catalyzed by
                 (pyridylamido)hafnium({IV}) complex: Application of
                 {Red Moon} simulation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "2",
  pages =        "421--429",
  day =          "15",
  month =        jan,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25707",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:50 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 October 2018",
}

@Article{Kaledin:2019:EST,
  author =       "Leonid A. Kaledin and Alexey L. Kaledin and Michael C.
                 Heaven",
  title =        "The electronic structure of thorium monoxide: Ligand
                 field assignment of states in the range {0--5 eV}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "2",
  pages =        "430--446",
  day =          "15",
  month =        jan,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25710",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:50 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "12 December 2018",
}

@Article{Wang:2019:MGC,
  author =       "Ya-Ting Wang and Xiang-Yang Liu and Wei-Hai Fang",
  title =        "Mechanism of the {O$_2$ ($^1 \Delta_g$)} generation
                 from the {Cl$_2$ \slash H$_2$O$_2$} basic aqueous
                 solution explored by the combined ab initio calculation
                 and nonadiabatic dynamics simulation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "2",
  pages =        "447--455",
  day =          "15",
  month =        jan,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25713",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:50 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "31 October 2018",
}

@Article{Kamiya:2019:ISH,
  author =       "Muneaki Kamiya and Tetsuya Taketsugu",
  title =        "Ab initio surface hopping excited-state molecular
                 dynamics approach on the basis of spin-orbit coupled
                 states: an application to the {A}-band
                 photodissociation of {CH$_3$I}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "2",
  pages =        "456--463",
  day =          "15",
  month =        jan,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25727",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:50 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 November 2018",
}

@Article{Khanh:2019:ICB,
  author =       "Pham N. Khanh and Cam-Tu D. Phan and Dai Q. Ho and
                 Quan Van Vo and Vu T. Ngan and Minh Tho Nguyen and
                 Nguyen T. Trung",
  title =        "Insights into the cooperativity between multiple
                 interactions of dimethyl sulfoxide with carbon dioxide
                 and water",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "2",
  pages =        "464--474",
  day =          "15",
  month =        jan,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25732",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:50 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "03 December 2018",
}

@Article{Sakae:2019:ESM,
  author =       "Yoshitake Sakae and John E. Straub and Yuko Okamoto",
  title =        "Enhanced sampling method in molecular simulations
                 using genetic algorithm for biomolecular systems",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "2",
  pages =        "475--481",
  day =          "15",
  month =        jan,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25735",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:50 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "10 November 2018",
}

@Article{Kashimura:2019:PES,
  author =       "Tatsuhiko Kashimura and Tomoya Ikezaki and Yusuke Ohta
                 and Satoshi Yabushita",
  title =        "Potential energy surfaces and nonadiabatic transitions
                 in the asymptotic regions of {ICN} photodissociation to
                 study the interference effects in the {F$_1$} and
                 {F$_2$} spin-rotation levels of the {CN} products",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "2",
  pages =        "482--499",
  day =          "15",
  month =        jan,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25736",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:50 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "03 December 2018",
}

@Article{Hatanaka:2019:TSL,
  author =       "Miho Hatanaka and Tomonari Wakabayashi",
  title =        "Theoretical study of lanthanide-based in vivo
                 luminescent probes for detecting hydrogen peroxide",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "2",
  pages =        "500--506",
  day =          "15",
  month =        jan,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25737",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:50 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "10 November 2018",
}

@Article{Harada:2019:CSO,
  author =       "Iori Harada and Akira Nakayama and Jun-ya Hasegawa",
  title =        "Constraint structure optimization to a specific
                 minimum using ionization energy",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "2",
  pages =        "507--514",
  day =          "15",
  month =        jan,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25738",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:50 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "10 November 2018",
}

@Article{Hanscam:2019:SSA,
  author =       "Rebecca Hanscam and Eric M. Shepard and Joan B.
                 Broderick and Val{\'e}rie Copi{\'e} and Robert K.
                 Szilagyi",
  title =        "Secondary structure analysis of peptides with
                 relevance to iron-sulfur cluster nesting",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "2",
  pages =        "515--526",
  day =          "15",
  month =        jan,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25741",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:50 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "12 December 2018",
}

@Article{Vreven:2019:CIF,
  author =       "Thom Vreven and Stephen C. Miller",
  title =        "Computational investigation into the fluorescence of
                 luciferin analogues",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "2",
  pages =        "527--531",
  day =          "15",
  month =        jan,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25745",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:50 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "12 December 2018",
}

@Article{Yu:2019:FSC,
  author =       "Tao Yu and Florence Fabunmi and Jingsong Huang and
                 Bobby G. Sumpter and Jacek Jakowski",
  title =        "A fast scheme to calculate electronic couplings
                 between {P3HT} polymer units using diabatic orbitals
                 for charge transfer dynamics simulations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "2",
  pages =        "532--542",
  day =          "15",
  month =        jan,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25749",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:50 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "12 December 2018",
}

@Article{Quanz:2019:TEU,
  author =       "Henrik Quanz and Peter R. Schreiner",
  title =        "{TUNNEX}: an easy-to-use {Wentzel--Kramers--Brillouin
                 (WKB)} implementation to compute tunneling half-lives",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "2",
  pages =        "543--547",
  day =          "15",
  month =        jan,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25711",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:50 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "20 October 2018",
}

@Article{Anonymous:2019:CIVc,
  author =       "Anonymous",
  title =        "Cover Image, Volume 40, Issue 3",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "3",
  pages =        "C1",
  day =          "30",
  month =        jan,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25395",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:50 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "21 December 2018",
}

@Article{Anonymous:2019:IIc,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "3",
  pages =        "549--553",
  day =          "30",
  month =        jan,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25398",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:50 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "21 December 2018",
}

@Article{Hogan:2019:HBM,
  author =       "Simon W. L. Hogan and Tanja van Mourik",
  title =        "Halogen bonding in mono- and dihydrated halobenzene",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "3",
  pages =        "554--561",
  day =          "30",
  month =        jan,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25733",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:50 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "14 December 2018",
}

@Article{Gutsev:2019:HDM,
  author =       "G. L. Gutsev and K. V. Bozhenko and L. G. Gutsev and
                 A. N. Utenyshev and S. M. Aldoshin",
  title =        "Hydrogenation of $3$ d-metal oxide clusters: Effects
                 on the structure and magnetic properties",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "3",
  pages =        "562--571",
  day =          "30",
  month =        jan,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25739",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:50 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "14 December 2018",
}

@Article{Vuori:2019:BGA,
  author =       "Hannu T. Vuori and J. Mikko Rautiainen and Erkki T.
                 Kolehmainen and Heikki M. Tuononen",
  title =        "{Benson} group additivity values of phosphines and
                 phosphine oxides: Fast and accurate computational
                 thermochemistry of organophosphorus species",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "3",
  pages =        "572--580",
  day =          "30",
  month =        jan,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25740",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:50 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "21 December 2018",
}

@Article{Nakamura:2019:PHA,
  author =       "Taiji Nakamura and Takako Kudo",
  title =        "The planarity of heteroatom analogues of benzene:
                 Energy component analysis and the planarization of
                 hexasilabenzene",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "3",
  pages =        "581--590",
  day =          "30",
  month =        jan,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25743",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:50 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "21 December 2018",
}

@Article{Ungerer:2019:DFT,
  author =       "Maria Johanna Ungerer and Cornelia Gertina Catharina
                 Elizabeth van Sittert and Derik Johannes van der
                 Westhuizen and Henning Manfred Krieg",
  title =        "Density functional theory study with and without
                 {COSMO} of {H$_2$ SO$_4$} reactions in an aqueous
                 environment for metal extraction",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "3",
  pages =        "591--606",
  day =          "30",
  month =        jan,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25744",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:50 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "03 December 2018",
}

@Article{Mahajan:2019:MCG,
  author =       "Subhamoy Mahajan and Tian Tang",
  title =        "{Martini} coarse-grained model for polyethylenimine",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "3",
  pages =        "607--618",
  day =          "30",
  month =        jan,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25747",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:50 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  note =         "See erratum \cite{Mahajan:2020:EMC}.",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "10 November 2018",
}

@Article{Laloo:2019:EFA,
  author =       "Jalal Z. A. Laloo and Nandini Savoo and Nassirah Laloo
                 and Lydia Rhyman and Ponnadurai Ramasami",
  title =        "{ExcelAutomat 1.3}: Fragment analysis based on the
                 distortion\slash interaction-activation strain model",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "3",
  pages =        "619--624",
  day =          "30",
  month =        jan,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25546",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:50 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 August 2018",
}

@Article{Anonymous:2019:CIVd,
  author =       "Anonymous",
  title =        "Cover Image, Volume 40, Issue 4",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "4",
  pages =        "C1",
  day =          "5",
  month =        feb,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25459",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:51 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "21 December 2018",
}

@Article{Anonymous:2019:IId,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "4",
  pages =        "625--629",
  day =          "5",
  month =        feb,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25462",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:51 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "21 December 2018",
}

@Article{Kroeger:2019:CFM,
  author =       "Asja A. Kroeger and Amir Karton",
  title =        "A computational foray into the mechanism and catalysis
                 of the adduct formation reaction of guanine with
                 crotonaldehyde",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "4",
  pages =        "630--637",
  day =          "5",
  month =        feb,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25595",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:51 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "09 October 2018",
}

@Article{Wu:2019:BDA,
  author =       "Xin Wu and Pavlo O. Dral and Axel Koslowski and Walter
                 Thiel",
  title =        "Big data analysis of ab {Initio} molecular integrals
                 in the neglect of diatomic differential overlap
                 approximation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "4",
  pages =        "638--649",
  day =          "5",
  month =        feb,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25748",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:51 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "14 December 2018",
}

@Article{Maschietto:2019:UDB,
  author =       "Federica Maschietto and Juan Sanz Garc{\'\i}a and
                 Marco Campetella and Ilaria Ciofini",
  title =        "Using density based indexes to characterize excited
                 states evolution",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "4",
  pages =        "650--656",
  day =          "5",
  month =        feb,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25750",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:51 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "14 December 2018",
}

@Article{Cui:2019:BSP,
  author =       "Cheng-Xing Cui and Dongdong Xu and Bo-Wen Ding and
                 Ling-Bo Qu and Yu-Ping Zhang and Yu Lan",
  title =        "Benchmark study of popular density functionals for
                 calculating binding energies of three-center
                 two-electron bonds",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "4",
  pages =        "657--670",
  day =          "5",
  month =        feb,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25752",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:51 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "18 December 2018",
}

@Article{Durlak:2019:IHB,
  author =       "Piotr Durlak and Zdzislaw Latajka",
  title =        "Investigations of the hydrogen bond in the crystals of
                 tropolone and thiotropolone via {Car--Parrinello} and
                 path integral molecular dynamics",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "4",
  pages =        "671--687",
  day =          "5",
  month =        feb,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25753",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:51 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "14 December 2018",
}

@Article{Arrar:2019:AEF,
  author =       "Mehrnoosh Arrar and Fernando Mart{\'\i}n Boubeta and
                 Maria Eugenia Szretter and Mariela Sued and Leonardo
                 Boechi and Daniela Rodriguez",
  title =        "On the accurate estimation of free energies using the
                 {Jarzynski} equality",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "4",
  pages =        "688--696",
  day =          "5",
  month =        feb,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25754",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:51 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "18 December 2018",
}

@Article{Campeggio:2019:DCD,
  author =       "Jonathan Campeggio and Antonino Polimeno and Mirco
                 Zerbetto",
  title =        "{DiTe2}: Calculating the diffusion tensor for flexible
                 molecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "4",
  pages =        "697--705",
  day =          "5",
  month =        feb,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25742",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:51 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "14 December 2018",
}

@Article{Anonymous:2019:CIVe,
  author =       "Anonymous",
  title =        "Cover Image, Volume 40, Issue 5",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "5",
  pages =        "C1",
  day =          "15",
  month =        feb,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25400",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:51 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "28 December 2018",
}

@Article{Anonymous:2019:IIe,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "5",
  pages =        "707--711",
  day =          "15",
  month =        feb,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25399",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:51 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "28 December 2018",
}

@Article{Muller:2019:IFT,
  author =       "Patrick M{\"u}ller and Kristof Karhan and Matthias
                 Krack and Uwe Gerstmann and Wolf Gero Schmidt and
                 Matthias Bauer and Thomas D. K{\"u}hne",
  title =        "Impact of finite-temperature and condensed-phase
                 effects on theoretical {X}-ray absorption spectra of
                 transition metal complexes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "5",
  pages =        "712--716",
  day =          "15",
  month =        feb,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25641",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:51 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "11 October 2018",
}

@Article{Lamine:2019:CCZ,
  author =       "Walid Lamine and Salima Boughdiri and Lorraine Christ
                 and Christophe Morell and Henry Chermette",
  title =        "Coordination chemistry of {Zn$^{2+}$} with {Sal(ph)en}
                 ligands: Tetrahedral coordination or
                 penta-coordination? {A} {DFT} analysis",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "5",
  pages =        "717--725",
  day =          "15",
  month =        feb,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25755",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:51 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "14 December 2018",
}

@Article{Bhagat:2019:ELP,
  author =       "Shweta Bhagat and Minhajul Arfeen and Gourav Das and
                 Neha Patel and Prasad V. Bharatam",
  title =        "Electronic and ligating properties of carbocyclic
                 carbenes: a theoretical investigation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "5",
  pages =        "726--733",
  day =          "15",
  month =        feb,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25756",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:51 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "14 December 2018",
}

@Article{Shakhno:2019:EIP,
  author =       "Dzmitry V. Shakhno and Aleh V. Shakhno and Eugene
                 Paulechka",
  title =        "Efficient implementation of periodic boundary
                 conditions in {Monte Carlo} simulation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "5",
  pages =        "734--739",
  day =          "15",
  month =        feb,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25757",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:51 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "18 December 2018",
}

@Article{Sethurajan:2019:BUQ,
  author =       "Athinthra Sethurajan and Sergey Krachkovskiy and
                 Gillian Goward and Bartosz Protas",
  title =        "{Bayesian} uncertainty quantification in inverse
                 modeling of electrochemical systems",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "5",
  pages =        "740--752",
  day =          "15",
  month =        feb,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25759",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:51 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "28 December 2018",
}

@Article{Randic:2019:BRR,
  author =       "Milan Randi{\'c}",
  title =        "Benzenoid rings resonance energies and local
                 aromaticity of benzenoid hydrocarbons",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "5",
  pages =        "753--762",
  day =          "15",
  month =        feb,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25760",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:51 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "28 December 2018",
}

@Article{Anonymous:2019:CIVf,
  author =       "Anonymous",
  title =        "Cover Image, Volume 40, Issue 6",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "6",
  pages =        "C1",
  day =          "5",
  month =        mar,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25464",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:52 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "08 January 2019",
}

@Article{Anonymous:2019:IIf,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "6",
  pages =        "763--767",
  day =          "5",
  month =        mar,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25463",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:52 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "08 January 2019",
}

@Article{Mielczarek:2019:GPE,
  author =       "Detlev Conrad Mielczarek and Chourouk Nait Saidi and
                 Patrice Paricaud and Laurent Catoire",
  title =        "Generalized {Prediction} of {Enthalpies} of {Formation
                 Using DLPNO-CCSD(T) Ab Initio Calculations} for
                 {Molecules Containing} the {Elements H}, {C}, {N}, {O},
                 {F}, {S}, {Cl}, {Br}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "6",
  pages =        "768--793",
  day =          "5",
  month =        mar,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25763",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:52 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "08 January 2019",
}

@Article{Robertson:2019:NSN,
  author =       "Christopher Robertson and Jes{\'u}s
                 Gonz{\'a}lez-V{\'a}zquez and Ines Corral and Sergio
                 D{\'\i}az-Tendero and Cristina D{\'\i}az",
  title =        "Nonadiabatic scattering of {NO} off {Au$_3$} clusters:
                 a simple and robust diabatic state manifold generation
                 method for multiconfigurational wavefunctions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "6",
  pages =        "794--810",
  day =          "5",
  month =        mar,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25764",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:52 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "28 December 2018",
}

@Article{Szeleszczuk:2019:HDN,
  author =       "Lukasz Szeleszczuk and Dariusz M. Pisklak and Monika
                 Zieli{\'n}ska-Pisklak",
  title =        "How does the {NMR} thermometer work? {Application} of
                 combined quantum molecular dynamics and {GIPAW}
                 calculations into the study of lead nitrate",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "6",
  pages =        "811--819",
  day =          "5",
  month =        mar,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25766",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:52 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "26 December 2018",
}

@Article{Trepte:2019:AAG,
  author =       "Kai Trepte and Sebastian Schwalbe and Torsten Hahn and
                 Jens Kortus and Der-You Kao and Yoh Yamamoto and Tunna
                 Baruah and Rajendra R. Zope and Kushantha P. K.
                 Withanage and Juan E. Peralta and Koblar A. Jackson",
  title =        "Analytic atomic gradients in the {Fermi--L{\"o}wdin}
                 orbital self-interaction correction",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "6",
  pages =        "820--825",
  day =          "5",
  month =        mar,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25767",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:52 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/bibnet/authors/f/fermi-enrico.bib;
                 https://www.math.utah.edu/pub/bibnet/authors/l/lowdin-per-olov.bib;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "27 December 2018",
}

@Article{He:2019:EIG,
  author =       "Gaoqi He and Yiping Song and Wenhao Wei and Xia Wang
                 and Xingjian Lu and Honglin Li",
  title =        "{eSHAFTS}: Integrated and graphical drug design
                 software based on {$3$D} molecular similarity",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "6",
  pages =        "826--838",
  day =          "5",
  month =        mar,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25769",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:52 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "08 January 2019",
}

@Article{Morgante:2019:ACC,
  author =       "Pierpaolo Morgante and Roberto Peverati",
  title =        "{ACCDB}: a collection of chemistry databases for broad
                 computational purposes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "6",
  pages =        "839--848",
  day =          "5",
  month =        mar,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25761",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:52 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 December 2018",
}

@Article{Anonymous:2019:CIVg,
  author =       "Anonymous",
  title =        "Cover Image, Volume 40, Issue 7",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "7",
  pages =        "C1",
  day =          "15",
  month =        mar,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25403",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:52 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 January 2019",
}

@Article{Anonymous:2019:IIg,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "7",
  pages =        "849--853",
  day =          "15",
  month =        mar,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25406",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:52 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 January 2019",
}

@Article{Voigt:2019:SDC,
  author =       "Bodo Alexander Voigt and Torben Steenbock and Carmen
                 Herrmann",
  title =        "Structural diradical character",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "7",
  pages =        "854--865",
  day =          "15",
  month =        mar,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25768",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:52 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "27 December 2018",
}

@Article{McConnell:2019:IRC,
  author =       "Sean R. McConnell and Johannes K{\"a}stner",
  title =        "Instanton rate constant calculations using
                 interpolated potential energy surfaces in nonredundant,
                 rotationally and translationally invariant
                 coordinates",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "7",
  pages =        "866--874",
  day =          "15",
  month =        mar,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25770",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:52 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 January 2019",
}

@Article{Vyboishchikov:2019:IAC,
  author =       "Sergei F. Vyboishchikov and Alexander A. Voityuk",
  title =        "Iterative {Atomic Charge Partitioning} of {Valence
                 Electron Density}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "7",
  pages =        "875--884",
  day =          "15",
  month =        mar,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25771",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:52 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "07 January 2019",
}

@Article{AlQuraishi:2019:PNE,
  author =       "Mohammed AlQuraishi",
  title =        "Parallelized Natural Extension Reference Frame:
                 Parallelized Conversion from Internal to {Cartesian}
                 Coordinates",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "7",
  pages =        "885--892",
  day =          "15",
  month =        mar,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25772",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:52 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "07 January 2019",
}

@Article{Qi:2019:CGN,
  author =       "Yifei Qi and Jumin Lee and Jeffery B. Klauda and
                 Wonpil Im",
  title =        "{CHARMM}-{GUI} {Nanodisc Builder} for modeling and
                 simulation of various nanodisc systems",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "7",
  pages =        "893--899",
  day =          "15",
  month =        mar,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25773",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:52 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 January 2019",
}

@Article{Gavane:2019:THT,
  author =       "Vivek Gavane and Shruti Koulgi and Vinod Jani and
                 Mallikarjunachari V. N. Uppuladinne and Uddhavesh
                 Sonavane and Rajendra Joshi",
  title =        "{TANGO}: a high through-put conformation generation
                 and semiempirical method-based optimization tool for
                 ligand molecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "7",
  pages =        "900--909",
  day =          "15",
  month =        mar,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25706",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:52 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "26 October 2018",
}

@Article{Anonymous:2019:CIVh,
  author =       "Anonymous",
  title =        "Cover Image, Volume 40, Issue 8",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "8",
  pages =        "C1",
  day =          "30",
  month =        mar,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25467",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:53 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "25 January 2019",
}

@Article{Anonymous:2019:IIh,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "8",
  pages =        "911--915",
  day =          "30",
  month =        mar,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25470",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:53 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "25 January 2019",
}

@Article{Maley:2019:IMS,
  author =       "Steven M. Maley and Robert C. Mawhinney",
  title =        "Isothiirane: a Molecular Structure Dilemma Resolved",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "8",
  pages =        "916--924",
  day =          "30",
  month =        mar,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25758",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:53 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 December 2018",
}

@Article{Takenaka:2019:FPC,
  author =       "Masato Takenaka and Yoshikazu Hashimoto and Takeshi
                 Iwasa and Tetsuya Taketsugu and Gediminas Seniutinas
                 and Armandas Balcytis and Saulius Juodkazis and
                 Yoshiaki Nishijima",
  title =        "First {Principles Calculations Toward Understanding
                 SERS} of {2,2'-Bipyridyl Adsorbed} on {Au}, {Ag}, and
                 {Au-Ag Nanoalloy}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "8",
  pages =        "925--932",
  day =          "30",
  month =        mar,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25603",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:53 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "03 October 2018",
}

@Article{Malpathak:2019:AIU,
  author =       "Shreyas Malpathak and Xinyou Ma and William L. Hase",
  title =        "Addressing an instability in unrestricted density
                 functional theory direct dynamics simulations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "8",
  pages =        "933--936",
  day =          "30",
  month =        mar,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25604",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:53 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "26 October 2018",
}

@Article{Tantardini:2019:WDH,
  author =       "Christian Tantardini",
  title =        "When does a hydrogen bond become a van der {Waals}
                 interaction? a topological answer",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "8",
  pages =        "937--943",
  day =          "30",
  month =        mar,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25774",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:53 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "25 January 2019",
}

@Article{Cesario:2019:RHB,
  author =       "Diego Cesario and Mariagrazia Fortino and Tiziana
                 Marino and Francesca Nunzi and Nino Russo and Emilia
                 Sicilia",
  title =        "The role of the halogen bond in iodothyronine
                 deiodinase: Dependence on chalcogen substitution in
                 naphthyl-based mimetics",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "8",
  pages =        "944--951",
  day =          "30",
  month =        mar,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25775",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:53 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "25 January 2019",
}

@Article{Mananghaya:2019:SAG,
  author =       "Michael R. Mananghaya and Gil N. Santos and Dennis
                 Yu",
  title =        "Solubility of aminotriethylene glycol functionalized
                 single wall carbon nanotubes: a density functional
                 based tight binding molecular dynamics study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "8",
  pages =        "952--958",
  day =          "30",
  month =        mar,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25776",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:53 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "25 January 2019",
}

@Article{Anonymous:2019:CIVi,
  author =       "Anonymous",
  title =        "Cover Image, Volume 40, Issue 9",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "9",
  pages =        "C1",
  day =          "5",
  month =        apr,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25407",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:53 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "06 February 2019",
  remark =       "Special issue: Current Status of Computational
                 Chemistry in China.",
}

@Article{Anonymous:2019:IIi,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "9",
  pages =        "959--964",
  day =          "5",
  month =        apr,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25410",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:53 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "06 February 2019",
  remark =       "Special issue: Current Status of Computational
                 Chemistry in China.",
}

@Article{Mo:2019:E,
  author =       "Yirong Mo and Wei Wu and Zexing Cao",
  title =        "Editorial",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "9",
  pages =        "965--965",
  day =          "5",
  month =        apr,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25794",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:53 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "06 February 2019",
  remark =       "Special issue: Current Status of Computational
                 Chemistry in China.",
}

@Article{Yan:2019:FBP,
  author =       "Miao Yan and Hai-Ru Li and Xiao-Yun Zhao and Xiao-Qin
                 Lu and Yue-Wen Mu and Hai-Gang Lu and Si-Dian Li",
  title =        "Fluxional {Bonds} in {Planar B$_{19}^-$}, {Tubular
                 Ta@B$_{20}^-$}, and {Cage-Like B$_{39}^-$}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "9",
  pages =        "966--970",
  day =          "5",
  month =        apr,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25728",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:53 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "20 October 2018",
  remark =       "Special issue: Current Status of Computational
                 Chemistry in China.",
}

@Article{Liang:2019:DFT,
  author =       "Yan Ying Liang and Bo Li and Xuan Xu and Feng Long Gu
                 and Chaoyuan Zhu",
  title =        "A Density Functional Theory Study on Nonlinear Optical
                 Properties of Double Cage Excess Electron Compounds:
                 Theoretically Design {$M$ [Cu(Ag)@(NH$_3$)$_n$] ($M$ =
                 Be, Mg and Ca; $n$ = 1--3)}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "9",
  pages =        "971--979",
  day =          "5",
  month =        apr,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25371",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:53 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "16 November 2018",
  remark =       "Special issue: Current Status of Computational
                 Chemistry in China.",
}

@Article{Fu:2019:CDZ,
  author =       "Cen-Feng Fu and Ruiqi Zhang and Qiquan Luo and
                 Xingxing Li and Jinlong Yang",
  title =        "Construction of direct {Z-Scheme} photocatalysts for
                 overall water splitting using two-dimensional {van der
                 Waals} heterojunctions of metal dichalcogenides",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "9",
  pages =        "980--987",
  day =          "5",
  month =        apr,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25540",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:53 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "15 November 2018",
  remark =       "Special issue: Current Status of Computational
                 Chemistry in China.",
}

@Article{Song:2019:DRP,
  author =       "Xiufang Song and Fengying Zhang and Yuxiang Bu",
  title =        "Dynamic relaying properties of a $ \beta $-turn
                 peptide in long-range electron transfer",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "9",
  pages =        "988--996",
  day =          "5",
  month =        apr,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25541",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:53 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 November 2018",
  remark =       "Special issue: Current Status of Computational
                 Chemistry in China.",
}

@Article{Zhu:2019:STE,
  author =       "ZhiYe Zhu and Yi Zhao and WanZhen Liang",
  title =        "{Singlet\slash} triplet exciton dissociation and
                 charge recombination in donor-acceptor {ThQs-C$_{60}$
                 \slash {PDIxCN$_2$}} complexes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "9",
  pages =        "997--1004",
  day =          "5",
  month =        apr,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25560",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:53 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "14 December 2018",
  remark =       "Special issue: Current Status of Computational
                 Chemistry in China.",
}

@Article{Xu:2019:TSP,
  author =       "Yang Xu and Peng Bao and Kai Song and Qiang Shi",
  title =        "Theoretical study of proton coupled electron transfer
                 reaction in the light state of the {AppA BLUF}
                 photoreceptor",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "9",
  pages =        "1005--1014",
  day =          "5",
  month =        apr,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25561",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:53 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "20 October 2018",
  remark =       "Special issue: Current Status of Computational
                 Chemistry in China.",
}

@Article{Wang:2019:ABE,
  author =       "Changwei Wang and David Danovich and Sason Shaik and
                 Wei Wu and Yirong Mo",
  title =        "Attraction between electrophilic caps: a
                 counterintuitive case of noncovalent interactions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "9",
  pages =        "1015--1022",
  day =          "5",
  month =        apr,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25566",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:53 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "03 October 2018",
  remark =       "Special issue: Current Status of Computational
                 Chemistry in China.",
}

@Article{Huang:2019:ITD,
  author =       "Chao Huang and Wenjian Liu",
  title =        "{iVI-TD-DFT}: an iterative vector interaction method
                 for exterior\slash interior roots of {TD-DFT}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "9",
  pages =        "1023--1037",
  day =          "5",
  month =        apr,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25569",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:53 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "11 October 2018",
  remark =       "Special issue: Current Status of Computational
                 Chemistry in China.",
}

@Article{Wang:2019:MCA,
  author =       "Yong-Heng Wang and An-An Wu and Kai Tan and Xin Lu",
  title =        "Metal-catalyzed alkyne oxidation\slash {C--H}
                 functionalization: Effects of oxidant, temperature, and
                 metal catalyst on chemoselectivity",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "9",
  pages =        "1038--1044",
  day =          "5",
  month =        apr,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25591",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:53 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "09 October 2018",
  remark =       "Special issue: Current Status of Computational
                 Chemistry in China.",
}

@Article{Huang:2019:CHS,
  author =       "Dading Huang and Yifei Qi and Jianing Song and John Z.
                 H. Zhang",
  title =        "Calculation of hot spots for protein-protein
                 interaction in {p53\slash {PMI}-{MDM2\slash} MDMX}
                 complexes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "9",
  pages =        "1045--1056",
  day =          "5",
  month =        apr,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25592",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:53 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "14 December 2018",
  remark =       "Special issue: Current Status of Computational
                 Chemistry in China.",
}

@Article{Li:2019:CIE,
  author =       "Yuanyuan Li and Yanzhen Gan and Zexing Cao",
  title =        "Computational insight into excited states of the
                 ring-opening radicals from the pyrolysis of furan
                 biofuels",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "9",
  pages =        "1057--1065",
  day =          "5",
  month =        apr,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25594",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:53 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "09 October 2018",
  remark =       "Special issue: Current Status of Computational
                 Chemistry in China.",
}

@Article{Anonymous:2019:CIVj,
  author =       "Anonymous",
  title =        "Cover Image, Volume 40, Issue 10",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "10",
  pages =        "C1",
  day =          "15",
  month =        apr,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25471",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:54 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "20 February 2019",
  remark =       "Special issue: Current Status of Computational
                 Chemistry in China.",
}

@Article{Anonymous:2019:IIj,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "10",
  pages =        "1067--1072",
  day =          "15",
  month =        apr,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25474",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:54 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "20 February 2019",
  remark =       "Special issue: Current Status of Computational
                 Chemistry in China.",
}

@Article{Kong:2019:IDM,
  author =       "Chui-Peng Kong and Xin Gao and Ran Jia and Hong-Xing
                 Zhang",
  title =        "Investigating detailed mechanism of hydrogen molecules
                 adsorbing on single-wall carbon nanotubes using fitted
                 force field parameters containing carbon-carbon
                 interactions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "10",
  pages =        "1073--1083",
  day =          "15",
  month =        apr,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25593",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:54 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "11 October 2018",
  remark =       "Special issue: Current Status of Computational
                 Chemistry in China.",
}

@Article{Yang:2019:QDV,
  author =       "Dongzheng Yang and Xixi Hu and Daiqian Xie",
  title =        "Quantum dynamics of vibration-vibration energy
                 transfer for vibrationally excited {HF} colliding with
                 {H$_2$}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "10",
  pages =        "1084--1090",
  day =          "15",
  month =        apr,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25598",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:54 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "11 October 2018",
  remark =       "Special issue: Current Status of Computational
                 Chemistry in China.",
}

@Article{Shang:2019:MPS,
  author =       "Cheng Shang and Si-Da Huang and Zhi-Pan Liu",
  title =        "Massively parallelization strategy for material
                 simulation using high-dimensional neural network
                 potential",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "10",
  pages =        "1091--1096",
  day =          "15",
  month =        apr,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25636",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:54 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "10 November 2018",
  remark =       "Special issue: Current Status of Computational
                 Chemistry in China.",
}

@Article{Wang:2019:EUV,
  author =       "Yu-Chen Wang and Yi Zhao",
  title =        "Effect of an underdamped vibration with both diagonal
                 and off-diagonal exciton-phonon interactions on
                 excitation energy transfer",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "10",
  pages =        "1097--1104",
  day =          "15",
  month =        apr,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25611",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:54 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "14 December 2018",
  remark =       "Special issue: Current Status of Computational
                 Chemistry in China.",
}

@Article{Chen:2019:TEG,
  author =       "Xin Chen and Ya-Fan Zhao and Yang-Yang Zhang and Jun
                 Li",
  title =        "{TGMin}: an efficient global minimum searching program
                 for free and surface-supported clusters",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "10",
  pages =        "1105--1112",
  day =          "15",
  month =        apr,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25649",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:54 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "14 December 2018",
  remark =       "Special issue: Current Status of Computational
                 Chemistry in China.",
}

@Article{Zhang:2019:AHF,
  author =       "Igor Ying Zhang and Jianming Wu and Xin Xu",
  title =        "Accurate heats of formation of polycyclic saturated
                 hydrocarbons predicted by using the {XYG3} type of
                 doubly hybrid functionals",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "10",
  pages =        "1113--1122",
  day =          "15",
  month =        apr,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25726",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:54 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "31 October 2018",
  remark =       "Special issue: Current Status of Computational
                 Chemistry in China.",
}

@Article{Zhang:2019:PVM,
  author =       "Huaiyu Zhang and Chen Zhou and Yirong Mo and Wei Wu",
  title =        "Performance of the {VBSCF} method for pericyclic and $
                 \pi $ bond shift reactions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "10",
  pages =        "1123--1129",
  day =          "15",
  month =        apr,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25729",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:54 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "27 December 2018",
  remark =       "Special issue: Current Status of Computational
                 Chemistry in China.",
}

@Article{Ni:2019:FOI,
  author =       "Zhigang Ni and Wei Li and Shuhua Li",
  title =        "Fully optimized implementation of the
                 cluster-in-molecule local correlation approach for
                 electron correlation calculations of large systems",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "10",
  pages =        "1130--1140",
  day =          "15",
  month =        apr,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25730",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:54 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "26 October 2018",
  remark =       "Special issue: Current Status of Computational
                 Chemistry in China.",
}

@Article{Li:2019:RMN,
  author =       "Hui Li and Di Wang and Xin Zhao and Li-Nan Lu and Cui
                 Liu and Li-Dong Gong and Dong-Xia Zhao and Zhong-Zhi
                 Yang",
  title =        "Reaction mechanism of {NO} with hydrolysates of
                 {NAMI-A}: an {MD} simulation by combining the
                 {{QM\slash} MM(ABEEM)} with the {MD-FEP} method",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "10",
  pages =        "1141--1150",
  day =          "15",
  month =        apr,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25734",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:54 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "30 October 2018",
  remark =       "Special issue: Current Status of Computational
                 Chemistry in China.",
}

@Article{Xu:2019:IBG,
  author =       "Xin Xu and Jun Chen and Shu Liu and Dong H. Zhang",
  title =        "An ab initio-based global potential energy surface for
                 the {SH$_3$} system and full-dimensional state-to-state
                 quantum dynamics study for the {H$_2$ + HS $ \to $
                 H$_2$ S + H} reaction",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "10",
  pages =        "1151--1160",
  day =          "15",
  month =        apr,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25746",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:54 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "28 December 2018",
  remark =       "Special issue: Current Status of Computational
                 Chemistry in China.",
}

@Article{Yan:2019:SIV,
  author =       "Yun-An Yan and Jian Liu and Jiushu Shao",
  title =        "A semiclassical initial-value representation for
                 quantum propagator and {Boltzmann} operator",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "10",
  pages =        "1161--1171",
  day =          "15",
  month =        apr,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25751",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:54 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "27 December 2018",
  remark =       "Special issue: Current Status of Computational
                 Chemistry in China.",
}

@Article{Sheong:2019:RSN,
  author =       "FuKit Sheong and Jing-Xuan Zhang and Zhenyang Lin",
  title =        "Revitalizing Spin Natural Orbital Analysis: Electronic
                 Structures of Mixed-Valence Compounds, Singlet
                 Biradicals, and Antiferromagnetically Coupled Systems",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "10",
  pages =        "1172--1184",
  day =          "15",
  month =        apr,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25762",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:54 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "16 January 2019",
  remark =       "Special issue: Current Status of Computational
                 Chemistry in China.",
}

@Article{Anonymous:2019:CIVk,
  author =       "Anonymous",
  title =        "Cover Image, Volume 40, Issue 11",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "11",
  pages =        "C1",
  day =          "30",
  month =        apr,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25411",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:54 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "28 February 2019",
}

@Article{Anonymous:2019:IIk,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "11",
  pages =        "1185--1189",
  day =          "30",
  month =        apr,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25414",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:54 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "28 February 2019",
}

@Article{Mattsson:2019:DFT,
  author =       "Stefan Mattsson and Beate Paulus",
  title =        "Density Functional Theory Calculations of Structural,
                 Electronic, and Magnetic Properties of the $3$ d Metal
                 Trifluorides {$M$F$_3$ ($M$ = Ti--Ni)} in the Solid
                 State",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "11",
  pages =        "1190--1197",
  day =          "30",
  month =        apr,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25777",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:54 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "29 January 2019",
}

@Article{Lopes:2019:AAM,
  author =       "Laura J. S. Lopes and Tony Leli{\`e}vre",
  title =        "Analysis of the adaptive multilevel splitting method
                 on the isomerization of alanine dipeptide",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "11",
  pages =        "1198--1208",
  day =          "30",
  month =        apr,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25778",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:54 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "29 January 2019",
}

@Article{Real:2019:IDS,
  author =       "Florent R{\'e}al and Val{\'e}rie Vallet and Michel
                 Masella",
  title =        "Improving the description of solvent pairwise
                 interactions using local solute\slash solvent
                 three-body functions. {The} case of halides and
                 carboxylates in aqueous environment",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "11",
  pages =        "1209--1218",
  day =          "30",
  month =        apr,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25779",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:54 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "31 January 2019",
}

@Article{Liu:2019:PHS,
  author =       "Mengyu Liu and Yanli Zeng and Zheng Sun and Lingpeng
                 Meng",
  title =        "Predicting the halogen- n ( n = 3-6) synthons to form
                 the ``windmill'' pattern bonding based on the
                 halogen-bonded interactions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "11",
  pages =        "1219--1226",
  day =          "30",
  month =        apr,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25781",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:54 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 January 2019",
}

@Article{Yan:2019:FBQ,
  author =       "Miao Yan and Hai-Ru Li and Xin-Xin Tian and Yue-Wen Mu
                 and Hai-Gang Lu and Si-Dian Li",
  title =        "Fluxional bonds in quasi-planar {B$^{2-}_{18}$} and
                 half-sandwich {$M$B$^-_{18}$} {($M$ = K, Rb, and Cs)}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "11",
  pages =        "1227--1232",
  day =          "30",
  month =        apr,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25782",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:54 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "18 February 2019",
}

@Article{Romero-Molina:2019:PDS,
  author =       "Sandra Romero-Molina and Yasser B. Ruiz-Blanco and
                 Mirja Harms and Jan M{\"u}nch and Elsa Sanchez-Garcia",
  title =        "{PPI-Detect}: a support vector machine model for
                 sequence-based prediction of protein-protein
                 interactions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "11",
  pages =        "1233--1242",
  day =          "30",
  month =        apr,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25780",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:54 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "15 February 2019",
}

@Article{Anonymous:2019:CIVl,
  author =       "Anonymous",
  title =        "Cover Image, Volume 40, Issue 12",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "12",
  pages =        "C1",
  day =          "5",
  month =        may,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25475",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:55 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "18 March 2019",
}

@Article{Anonymous:2019:IIl,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "12",
  pages =        "1243--1247",
  day =          "5",
  month =        may,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25478",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:55 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "18 March 2019",
}

@Article{Tran:2019:RPC,
  author =       "Kelly N. Tran and Shuqiang Niu and Toshiko Ichiye",
  title =        "Reduction potential calculations of the {Fe-S}
                 clusters in {Thermus} thermophilus respiratory complex
                 {I}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "12",
  pages =        "1248--1256",
  day =          "5",
  month =        may,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25785",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:55 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "29 January 2019",
}

@Article{Wei:2019:ESO,
  author =       "Haixin Wei and Ray Luo and Ruxi Qi",
  title =        "An efficient second-order {Poisson--Boltzmann}
                 method",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "12",
  pages =        "1257--1269",
  day =          "5",
  month =        may,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25783",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:55 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "18 February 2019",
}

@Article{Wang:2019:BBO,
  author =       "Xiaohui Wang and Xingzhao Tu and Boming Deng and John
                 Z. H. Zhang and Zhaoxi Sun",
  title =        "{BAR-based} optimum adaptive steered {MD} for
                 configurational sampling",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "12",
  pages =        "1270--1289",
  day =          "5",
  month =        may,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25784",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:55 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "14 February 2019",
}

@Article{Chakravorty:2019:GBA,
  author =       "Arghya Chakravorty and Emilio Gallicchio and Emil
                 Alexov",
  title =        "A grid-based algorithm in conjunction with a
                 {Gaussian}-based model of atoms for describing
                 molecular geometry",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "12",
  pages =        "1290--1304",
  day =          "5",
  month =        may,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25786",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:55 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "30 January 2019",
}

@Article{Rosen:2019:IPM,
  author =       "Andrew S. Rosen and Justin M. Notestein and Randall Q.
                 Snurr",
  title =        "Identifying promising metal-organic frameworks for
                 heterogeneous catalysis via high-throughput periodic
                 density functional theory",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "12",
  pages =        "1305--1318",
  day =          "5",
  month =        may,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25787",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:55 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "04 February 2019",
}

@Article{Lesiuk:2019:ESV,
  author =       "Michal Lesiuk",
  title =        "Efficient singular-value decomposition of the
                 coupled-cluster triple excitation amplitudes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "12",
  pages =        "1319--1332",
  day =          "5",
  month =        may,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25788",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:55 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "20 February 2019",
}

@Article{Anonymous:2019:CIVm,
  author =       "Anonymous",
  title =        "Cover Image, Volume 40, Issue 13",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "13",
  pages =        "C1",
  day =          "15",
  month =        may,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25415",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:55 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 March 2019",
}

@Article{Anonymous:2019:IIm,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "13",
  pages =        "1333--1337",
  day =          "15",
  month =        may,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25418",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:55 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 March 2019",
}

@Article{Zhu:2019:ISO,
  author =       "Changyan Zhu and Xingxing Zhang and Min Zhang and Yun
                 Geng and Xingman Liu and Zhongmin Su",
  title =        "Insight into spin-orbital interaction using {MCSCF}
                 method: a special analysis of the {$^1 \Sigma_g^+$}
                 electronic state in {C$_2$} and the linear
                 polyacetylenic {C$_4$} and {C$_6$}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "13",
  pages =        "1338--1343",
  day =          "15",
  month =        may,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25814",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:55 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "07 March 2019",
}

@Article{Ariyarathna:2019:EGSa,
  author =       "Isuru R. Ariyarathna and Evangelos Miliordos",
  title =        "Electronic and geometric structure analysis of neutral
                 and anionic alkali metal complexes of the {C$X$}
                 {series ($X$ = O, S, Se, Te, Po)}: the case of {$M$
                 (CX)$_n = 1 - 4$ ($M$ = Li, Na)} and their dimers",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "13",
  pages =        "1344--1351",
  day =          "15",
  month =        may,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25791",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:55 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "12 February 2019",
}

@Article{Yang:2019:ITD,
  author =       "Zhifang Yang and Yanping Zheng and Wenliang Li and
                 Jingping Zhang",
  title =        "Investigation of two-dimensional {HF}-based {MXenes}
                 as the anode materials for {Li\slash Na}-ion batteries:
                 a {DFT} study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "13",
  pages =        "1352--1359",
  day =          "15",
  month =        may,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25789",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:55 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "18 February 2019",
}

@Article{Nguyen:2019:HGM,
  author =       "Hieu Thanh Nguyen and Tam Van-Thanh Mai and Lam Kim
                 Huynh",
  title =        "{$m$HDFS--HoF}: a generalized multilevel homodesmotic
                 fragment-separation reaction based program for
                 heat-of-formation calculation for acyclic
                 hydrocarbons",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "13",
  pages =        "1360--1373",
  day =          "15",
  month =        may,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25790",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:55 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "20 February 2019",
}

@Article{Yang:2019:CPB,
  author =       "Wenhong Yang and Zhifeng Ma and Jun Yi and Sadia Ahmed
                 and Wen-Hua Sun",
  title =        "Catalytic performance of bis(imino)pyridine
                 {{Fe\slash} Co} complexes toward ethylene
                 polymerization by {{2D-\slash} 3D-QSPR} modeling",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "13",
  pages =        "1374--1386",
  day =          "15",
  month =        may,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25792",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:55 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "29 January 2019",
}

@Article{Trung:2019:RSC,
  author =       "Nguyen Tien Trung and Pham Ngoc Khanh and Alfredo J.
                 Palace Carvalho and Minh Tho Nguyen",
  title =        "Remarkable shifts of {C$_{sp2}$-H} and {O-H}
                 stretching frequencies and stability of complexes of
                 formic acid with formaldehydes and thioformaldehydes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "13",
  pages =        "1387--1400",
  day =          "15",
  month =        may,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25793",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:55 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "04 February 2019",
}

@Article{Douglas-Gallardo:2019:ESB,
  author =       "Oscar A. Douglas-Gallardo and David Adrian Saez and
                 Stefan Vogt-Geisse and Esteban V{\"o}hringer-Martinez",
  title =        "Electronic structure benchmark calculations of
                 inorganic and biochemical carboxylation reactions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "13",
  pages =        "1401--1413",
  day =          "15",
  month =        may,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25795",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Mon Mar 25 09:39:55 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "16 February 2019",
}

@Article{Anonymous:2019:CIVn,
  author =       "Anonymous",
  title =        "Cover Image, Volume 40, Issue 14",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "14",
  pages =        "C1",
  day =          "30",
  month =        may,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25479",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Sep 10 15:43:36 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "01 April 2019",
}

@Article{Anonymous:2019:IIn,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "14",
  pages =        "1415--1419",
  day =          "30",
  month =        may,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25482",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Sep 10 15:43:36 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "01 April 2019",
}

@Article{Garcia:2019:EST,
  author =       "Juan Sanz Garc{\'\i}a and Martial Boggio-Pasqua and
                 Ilaria Ciofini and Marco Campetella",
  title =        "Excited state tracking during the relaxation of
                 coordination compounds",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "14",
  pages =        "1420--1428",
  day =          "30",
  month =        may,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25800",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Sep 10 15:43:36 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 February 2019",
}

@Article{Samsonov:2019:MLP,
  author =       "Sergey A. Samsonov and Martin Zacharias and Isaure
                 Chauvot de Beauchene",
  title =        "Modeling large protein-glycosaminoglycan complexes
                 using a fragment-based approach",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "14",
  pages =        "1429--1439",
  day =          "30",
  month =        may,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25797",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Sep 10 15:43:36 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "15 February 2019",
}

@Article{Wang:2019:ULB,
  author =       "Dongdong Wang and Jingwei Weng and Wenning Wang",
  title =        "An unconventional ligand-binding mechanism of
                 substrate-binding proteins: {MD} simulation and
                 {Markov} state model analysis of {BtuF}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "14",
  pages =        "1440--1448",
  day =          "30",
  month =        may,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25798",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Sep 10 15:43:36 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "12 February 2019",
}

@Article{Belzunces:2019:IMF,
  author =       "Bastien Belzunces and Sophie Hoyau and Fabienne
                 Bessac",
  title =        "Interaction of {Metamitron} and {Fenhexamid} with
                 {Ca$^{2+}$}-Montmorillonite Clay Surfaces: a Density
                 Functional Theory Molecular Dynamics Study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "14",
  pages =        "1449--1462",
  day =          "30",
  month =        may,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25799",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Sep 10 15:43:36 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "21 February 2019",
}

@Article{Kollmar:2019:PBS,
  author =       "Christian Kollmar and Kantharuban Sivalingam and
                 Benjamin Helmich-Paris and Celestino Angeli and Frank
                 Neese",
  title =        "A perturbation-based super-{CI} approach for the
                 orbital optimization of a {CASSCF} wave function",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "14",
  pages =        "1463--1470",
  day =          "30",
  month =        may,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25801",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Sep 10 15:43:36 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 February 2019",
}

@Article{Hohnerbach:2019:AAN,
  author =       "Markus H{\"o}hnerbach and Paolo Bientinesi",
  title =        "Accelerating {AIREBO}: Navigating the Journey from
                 Legacy to High-Performance Code",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "14",
  pages =        "1471--1482",
  day =          "30",
  month =        may,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25796",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Sep 10 15:43:36 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 February 2019",
}

@Article{Anonymous:2019:CIVo,
  author =       "Anonymous",
  title =        "Cover Image, Volume 40, Issue 15",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "15",
  pages =        "C1",
  day =          "5",
  month =        jun,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25419",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Sep 10 15:43:37 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "07 April 2019",
}

@Article{Anonymous:2019:IIo,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "15",
  pages =        "1483--1487",
  day =          "5",
  month =        jun,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25422",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Sep 10 15:43:37 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "07 April 2019",
}

@Article{Bhattacharjee:2019:APJ,
  author =       "Rameswar Bhattacharjee and Tirthick Majumder and Ayan
                 Datta",
  title =        "Analysis of pseudo {Jahn--Teller} distortion based on
                 natural bond orbital theory: Case study for silicene",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "15",
  pages =        "1488--1495",
  day =          "5",
  month =        jun,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25815",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Sep 10 15:43:37 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "11 March 2019",
}

@Article{Coutsias:2019:RS,
  author =       "Evangelos A. Coutsias and Michael J. Wester",
  title =        "{RMSD} and Symmetry",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "15",
  pages =        "1496--1508",
  day =          "5",
  month =        jun,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25802",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Sep 10 15:43:37 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "03 March 2019",
}

@Article{Kyriakidou:2019:DQP,
  author =       "Katerina Kyriakidou and Padeleimon Karafiloglou and
                 Eric Glendening and Frank Weinhold",
  title =        "To Be or Not to Be: Demystifying the 2nd-Quantized
                 Picture of Complex Electronic Configuration Patterns in
                 Chemistry with Natural Poly-Electron Population
                 Analysis",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "15",
  pages =        "1509--1520",
  day =          "5",
  month =        jun,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25803",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Sep 10 15:43:37 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "27 February 2019",
}

@Article{Taju:2019:DDL,
  author =       "Semmy Wellem Taju and Yu-Yen Ou",
  title =        "{DeepIon}: Deep learning approach for classifying ion
                 transporters and ion channels from membrane proteins",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "15",
  pages =        "1521--1529",
  day =          "5",
  month =        jun,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25805",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Sep 10 15:43:37 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "18 March 2019",
}

@Article{Harada:2019:TPS,
  author =       "Ryuhei Harada and Ryunosuke Yoshino and Hiroaki
                 Nishizawa and Yasuteru Shigeta",
  title =        "Temperature-pressure shuffling outlier flooding method
                 enhances the conformational sampling of proteins",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "15",
  pages =        "1530--1537",
  day =          "5",
  month =        jun,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25806",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Sep 10 15:43:37 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "28 February 2019",
}

@Article{Nishimura:2019:DCD,
  author =       "Yoshifumi Nishimura and Hiromi Nakai",
  title =        "{D cdftbmd}: Divide-and-Conquer Density Functional
                 Tight-Binding Program for Huge-System Quantum
                 Mechanical Molecular Dynamics Simulations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "15",
  pages =        "1538--1549",
  day =          "5",
  month =        jun,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25804",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Sep 10 15:43:37 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "03 March 2019",
}

@Article{Anonymous:2019:CIVp,
  author =       "Anonymous",
  title =        "Cover Image, Volume 40, Issue 16",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "16",
  pages =        "C1",
  day =          "15",
  month =        jun,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25483",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Sep 10 15:43:37 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "10 April 2019",
}

@Article{Anonymous:2019:IIp,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "16",
  pages =        "1551--1555",
  day =          "15",
  month =        jun,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25486",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Sep 10 15:43:37 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "10 April 2019",
}

@Article{Manogaran:2019:MBS,
  author =       "Dhivya Manogaran",
  title =        "Making and breaking of small water clusters: a
                 combined quantum chemical and molecular dynamics
                 approach",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "16",
  pages =        "1556--1569",
  day =          "15",
  month =        jun,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25811",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Sep 10 15:43:37 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "03 March 2019",
}

@Article{Park:2019:USC,
  author =       "Soohyung Park and Kerney J. Glover and Wonpil Im",
  title =        "{U}-shaped caveolin-1 conformations are tightly
                 regulated by hydrogen bonds with lipids",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "16",
  pages =        "1570--1577",
  day =          "15",
  month =        jun,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25807",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Sep 10 15:43:37 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "03 March 2019",
}

@Article{Zhu:2019:TSP,
  author =       "Qiuling Zhu and Xugeng Guo and Jinglai Zhang",
  title =        "Theoretical study on photophysical properties of a
                 series of functional pyrimidine-based organic
                 light-emitting diodes emitters presenting thermally
                 activated delayed fluorescence",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "16",
  pages =        "1578--1585",
  day =          "15",
  month =        jun,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25808",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Sep 10 15:43:37 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "25 February 2019",
}

@Article{Wu:2019:EMK,
  author =       "Yanze Wu and Huai Sun and Liang Wu and Joshua D.
                 Deetz",
  title =        "Extracting the mechanisms and kinetic models of
                 complex reactions from atomistic simulation data",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "16",
  pages =        "1586--1592",
  day =          "15",
  month =        jun,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25809",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Sep 10 15:43:37 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "25 February 2019",
}

@Article{Gouveia:2019:DAL,
  author =       "Tiago Leyser da Costa Gouveia and Renan Borsoi Campos
                 and Ronny Rocha Ribeiro and F{\'a}bio Souza Nunes",
  title =        "{DFT} analysis of the linkage isomerism in
                 penta(ammine)ruthenium({II\slash III}) complexes of
                 benzotriazole: Natural bond orbital method approach and
                 a comprehensive energy decomposition analysis",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "16",
  pages =        "1593--1598",
  day =          "15",
  month =        jun,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25810",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Sep 10 15:43:37 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "03 March 2019",
}

@Article{Wang:2019:AAC,
  author =       "Qing Wang and Mingxing Fu and Xiaojun Li and Runfeng
                 Huang and Rainer E. Glaser and Lili Zhao",
  title =        "Aluminum alkoxy-catalyzed biomass conversion of
                 glucose to $5$-hydroxymethylfurfural: Mechanistic study
                 of the cooperative bifunctional catalysis",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "16",
  pages =        "1599--1608",
  day =          "15",
  month =        jun,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25812",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Sep 10 15:43:37 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "07 March 2019",
}

@Article{Anonymous:2019:CIVq,
  author =       "Anonymous",
  title =        "Cover Image, Volume 40, Issue 17",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "17",
  pages =        "C1",
  day =          "30",
  month =        jun,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25423",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Sep 10 15:43:37 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "03 May 2019",
}

@Article{Anonymous:2019:IIq,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "17",
  pages =        "1609--1613",
  day =          "30",
  month =        jun,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25426",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Sep 10 15:43:37 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "03 May 2019",
}

@Article{BenAmor:2019:RSV,
  author =       "Nadia {Ben Amor} and Marie-Catherine Heitz",
  title =        "{RASPT2} study of the valence excited states of an
                 iron-porphyrin-carbonyl model complex",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "17",
  pages =        "1614--1621",
  day =          "30",
  month =        jun,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25819",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Sep 10 15:43:37 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 March 2019",
}

@Article{Lee:2019:SCM,
  author =       "Hui Sun Lee and Wonpil Im",
  title =        "{Stalis}: a Computational Method for Template-Based Ab
                 Initio Ligand Design",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "17",
  pages =        "1622--1632",
  day =          "30",
  month =        jun,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25813",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Sep 10 15:43:37 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "04 March 2019",
}

@Article{Rezac:2019:DHB,
  author =       "Jan Rez{\'a}c",
  title =        "Description of halogen bonding in semiempirical
                 quantum-mechanical and self-consistent charge
                 density-functional tight-binding methods",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "17",
  pages =        "1633--1642",
  day =          "30",
  month =        jun,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25816",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Sep 10 15:43:37 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "03 April 2019",
}

@Article{Su:2019:DNI,
  author =       "He Su and Hui Wang and Hongyan Wang and Yunxiang Lu
                 and Zhengdan Zhu",
  title =        "Description of noncovalent interactions involving $
                 \pi $-system with high precision: an assessment of
                 {RPA}, {MP2}, and {DFT-D} methods",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "17",
  pages =        "1643--1651",
  day =          "30",
  month =        jun,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25817",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Sep 10 15:43:37 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "02 April 2019",
}

@Article{Joshi:2019:DPP,
  author =       "Dhananjay C. Joshi and Jung-Hsin Lin",
  title =        "Delineating Protein--Protein Curvilinear Dissociation
                 Pathways and Energetics with Na{\"\i}ve Multiple-Walker
                 Umbrella Sampling Simulations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "17",
  pages =        "1652--1663",
  day =          "30",
  month =        jun,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25821",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Sep 10 15:43:37 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "05 April 2019",
}

@Article{Fletcher:2019:VMP,
  author =       "Graham D. Fletcher and Colleen Bertoni and Murat
                 Ke{\c{c}}eli and Michael D'Mello",
  title =        "{Valence}: A Massively Parallel Implementation of the
                 Variational Subspace Valence Bond Method",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "17",
  pages =        "1664--1673",
  day =          "30",
  month =        jun,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25818",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Sep 10 15:43:37 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "28 March 2019",
}

@Article{Anonymous:2019:CIVr,
  author =       "Anonymous",
  title =        "Cover Image, Volume 40, Issue 18",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "18",
  pages =        "C1",
  day =          "5",
  month =        jul,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25487",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Sep 10 15:43:38 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "16 May 2019",
}

@Article{Anonymous:2019:IIr,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "18",
  pages =        "1675--1679",
  day =          "5",
  month =        jul,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25490",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Sep 10 15:43:38 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "16 May 2019",
}

@Article{Cooper:2019:BIA,
  author =       "Christopher D. Cooper",
  title =        "A Boundary-Integral Approach for the
                 {Poisson--Boltzmann} Equation with Polarizable Force
                 Fields",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "18",
  pages =        "1680--1692",
  day =          "5",
  month =        jul,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25820",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Sep 10 15:43:38 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 March 2019",
}

@Article{Sun:2019:ABC,
  author =       "Xin Sun and Xin Li and Jiong Yang and Jinyang Xi and
                 Ryky Nelson and Christina Ertural and Richard
                 Dronskowski and Weishu Liu and Gerald J. Snyder and
                 David J. Singh and Wenqing Zhang",
  title =        "Achieving band convergence by tuning the bonding
                 ionicity in $n$-type {Mg$_3$Sb$_2$}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "18",
  pages =        "1693--1700",
  day =          "5",
  month =        jul,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25822",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Sep 10 15:43:38 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 March 2019",
}

@Article{Zhang:2019:FTD,
  author =       "Huan Zhang and Lili Qiu and Dan Hu",
  title =        "Finite-Temperature Dimer Method for Finding Saddle
                 Points on Free Energy Surfaces",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "18",
  pages =        "1701--1706",
  day =          "5",
  month =        jul,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25824",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Sep 10 15:43:38 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "20 March 2019",
}

@Article{Hattab:2019:SBE,
  author =       "Awatef Hattab and Zoubeida Dhaouadi and Alhadji
                 Malloum and Jean Jules Fifen and Souad Lahmar and Nino
                 Russo and Emilia Sicilia",
  title =        "Structures, binding energies, temperature effects,
                 infrared spectroscopy of {[Mg(NH$_3$)$_{n = 1 - -
                 10}$]$^+$} clusters from {DFT} and {MP2}
                 investigations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "18",
  pages =        "1707--1717",
  day =          "5",
  month =        jul,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25825",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Sep 10 15:43:38 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "25 March 2019",
}

@Article{Cvitkovic:2019:PCG,
  author =       "John P. Cvitkovic and Connor D. Pauplis and George A.
                 Kaminski",
  title =        "{PKA17} --- a Coarse-Grain Grid-Based Methodology and
                 Web-Based Software for Predicting Protein {$ p K_a $}
                 Shifts",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "18",
  pages =        "1718--1726",
  day =          "5",
  month =        jul,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25826",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Sep 10 15:43:38 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "20 March 2019",
}

@Article{Baltoumas:2019:GNO,
  author =       "Fotis A. Baltoumas and Stavros J. Hamodrakas and
                 Vassiliki A. Iconomidou",
  title =        "The gram-negative outer membrane modeler: Automated
                 building of lipopolysaccharide-rich bacterial outer
                 membranes in four force fields",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "18",
  pages =        "1727--1734",
  day =          "5",
  month =        jul,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25823",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Sep 10 15:43:38 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 March 2019",
}

@Article{Anonymous:2019:CIVs,
  author =       "Anonymous",
  title =        "Cover Image, Volume 40, Issue 19",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "19",
  pages =        "C1",
  day =          "15",
  month =        jul,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25427",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Sep 10 15:43:38 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "03 June 2019",
}

@Article{Anonymous:2019:IIs,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "19",
  pages =        "1735--1735",
  day =          "15",
  month =        jul,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25430",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Sep 10 15:43:38 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "03 June 2019",
}

@Article{Ariyarathna:2019:EGSb,
  author =       "Isuru R. Ariyarathna and Evangelos Miliordos",
  title =        "Electronic and geometric structure analysis of neutral
                 and anionic metal nitric chalcogens: the case of {MNX}
                 series {(M = Li, Na, Be and X=O, S, Se, Te)}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "19",
  pages =        "1740--1751",
  day =          "15",
  month =        jul,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25829",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Sep 10 15:43:38 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "28 March 2019",
}

@Article{Mahler:2019:TMP,
  author =       "Andrew Mahler and Kassidy Panno and Benjamin G.
                 Janesko and Salvador Moncho and Edward N. Brothers",
  title =        "Tunable model promoters in {DFT} simulations of
                 catalysts",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "19",
  pages =        "1752--1757",
  day =          "15",
  month =        jul,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25827",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Sep 10 15:43:38 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "22 March 2019",
}

@Article{Manak:2019:VBD,
  author =       "Martin Manak",
  title =        "{Voronoi}-based detection of pockets in proteins
                 defined by large and small probes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "19",
  pages =        "1758--1771",
  day =          "15",
  month =        jul,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25828",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Sep 10 15:43:38 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "01 April 2019",
}

@Article{Zhang:2019:GCH,
  author =       "Ming-Xia Zhang and Hong-Liang Xu",
  title =        "A greener catalyst for hydroboration of
                 imines-external electric field modify the reaction
                 mechanism",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "19",
  pages =        "1772--1779",
  day =          "15",
  month =        jul,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25830",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Sep 10 15:43:38 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "03 April 2019",
}

@Article{Ma:2019:SEO,
  author =       "Zhifeng Ma and Kasumi Ukaji and Naoki Nakatani and
                 Hiroshi Fujii and Masahiko Hada",
  title =        "Substitution effects on olefin epoxidation catalyzed
                 by {Oxoiron(IV)} porphyrin $ \pi $-cation radical
                 complexes: a {DFT} study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "19",
  pages =        "1780--1788",
  day =          "15",
  month =        jul,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25831",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Sep 10 15:43:38 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "02 April 2019",
}

@Article{Delcey:2019:ECL,
  author =       "Mickael G. Delcey and Lasse Kragh S{\o}rensen and
                 Morgane Vacher and Rafael C. Couto and Marcus
                 Lundberg",
  title =        "Efficient calculations of a large number of highly
                 excited states for multiconfigurational wavefunctions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "19",
  pages =        "1789--1799",
  day =          "15",
  month =        jul,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25832",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Sep 10 15:43:38 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "02 April 2019",
}

@Article{Anonymous:2019:CIVt,
  author =       "Anonymous",
  title =        "Cover Image, Volume 40, Issue 20",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "20",
  pages =        "C1",
  day =          "30",
  month =        jul,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25491",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Sep 10 15:43:38 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "06 June 2019",
}

@Article{Anonymous:2019:IIt,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "20",
  pages =        "1801--1805",
  day =          "30",
  month =        jul,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25494",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Sep 10 15:43:38 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "06 June 2019",
}

@Article{Zhang:2019:CBU,
  author =       "Haomiao Zhang and Qiankun Gong and Haozhe Zhang and
                 Changjun Chen",
  title =        "Combining the biased and unbiased sampling strategy
                 into one convenient free energy calculation method",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "20",
  pages =        "1806--1815",
  day =          "30",
  month =        jul,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25834",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Sep 10 15:43:38 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "03 April 2019",
}

@Article{Garcia-Rates:2019:EIA,
  author =       "Miquel Garcia-Rat{\'e}s and Frank Neese",
  title =        "Efficient implementation of the analytical second
                 derivatives of {Hartree--Fock} and hybrid {DFT}
                 energies within the framework of the conductor-like
                 polarizable continuum model",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "20",
  pages =        "1816--1828",
  day =          "30",
  month =        jul,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25833",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Sep 10 15:43:38 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "02 April 2019",
}

@Article{Ang:2019:MHB,
  author =       "Shi Jun Ang and Cher Tian Ser and Ming Wah Wong",
  title =        "Modeling halogen bonding with planewave density
                 functional theory: Accuracy and challenges",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "20",
  pages =        "1829--1835",
  day =          "30",
  month =        jul,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25835",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Sep 10 15:43:38 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "05 April 2019",
}

@Article{Varadwaj:2019:NHC,
  author =       "Arpita Varadwaj and Helder M. Marques and Pradeep R.
                 Varadwaj",
  title =        "Nature of halogen-centered intermolecular interactions
                 in crystal growth and design: Fluorine-centered
                 interactions in dimers in crystalline
                 hexafluoropropylene as a prototype",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "20",
  pages =        "1836--1860",
  day =          "30",
  month =        jul,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25836",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Sep 10 15:43:38 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 April 2019",
}

@Article{Getmanskii:2019:MDS,
  author =       "Iliya V. Getmanskii and Vitaliy V. Koval and Alexander
                 I. Boldyrev and Ruslan M. Minyaev and Vladimir I.
                 Minkin",
  title =        "Molecular dynamics study of a new metastable
                 allotropic crystalline form of gallium-supertetrahedral
                 gallium",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "20",
  pages =        "1861--1865",
  day =          "30",
  month =        jul,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25837",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Sep 10 15:43:38 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "08 April 2019",
}

@Article{Ishikawa:2019:REB,
  author =       "Atsushi Ishikawa and Yoshitaka Tateyama",
  title =        "Reaction energy benchmarks of hydrocarbon combustion
                 by {Gaussian} basis and plane wave basis approaches",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "20",
  pages =        "1866--1873",
  day =          "30",
  month =        jul,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25838",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Sep 10 15:43:38 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "09 April 2019",
}

@Article{Anonymous:2019:CIVu,
  author =       "Anonymous",
  title =        "Cover Image, Volume 40, Issue 21",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "21",
  pages =        "C1",
  day =          "5",
  month =        aug,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25431",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Sep 10 15:43:39 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "17 June 2019",
}

@Article{Anonymous:2019:IIu,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "21",
  pages =        "1875--1879",
  day =          "5",
  month =        aug,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25434",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Sep 10 15:43:39 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "17 June 2019",
}

@Article{Carbo-Dorca:2019:BRS,
  author =       "Ramon Carb{\'o}-Dorca",
  title =        "Book Review: {{\booktitle{``Solved and unsolved
                 problems of structural chemistry''}} by Milan
                 Randi{\'c}, Marjana Novic, and Dejan Plavsi{\'c}, CRC
                 Press, Boca Raton, 2016, xx + 472 pp. ISBN
                 13-978-1-4987-1151-7}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "21",
  pages =        "1880--1880",
  day =          "5",
  month =        aug,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25842",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Sep 10 15:43:39 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "30 April 2019",
}

@Article{Xu:2019:DHB,
  author =       "Tianlv Xu and Roya Momen and Alireza Azizi and Tanja
                 van Mourik and Herbert Fr{\"u}chtl and Steven R. Kirk
                 and Samantha Jenkins",
  title =        "The destabilization of hydrogen bonds in an external
                 {E}-field for improved switch performance",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "21",
  pages =        "1881--1891",
  day =          "5",
  month =        aug,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25843",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Sep 10 15:43:39 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "13 April 2019",
}

@Article{El-Hamdi:2019:HSP,
  author =       "Majid El-Hamdi and Alexey Y. Timoshkin",
  title =        "Hydrogen splitting by pyramidalized 13--15
                 donor--acceptor cryptands: a computational study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "21",
  pages =        "1892--1901",
  day =          "5",
  month =        aug,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25845",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Sep 10 15:43:39 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 April 2019",
}

@Article{vanRijn:2019:QMS,
  author =       "Jeaphianne P. M. van Rijn and Andr{\'e}s M. Escorcia
                 and Walter Thiel",
  title =        "{QM\slash MM} study of the taxadiene synthase
                 mechanism",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "21",
  pages =        "1902--1910",
  day =          "5",
  month =        aug,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25846",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Sep 10 15:43:39 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "06 May 2019",
}

@Article{Koput:2019:ISV,
  author =       "Jacek Koput",
  title =        "Ab initio structure and vibration-rotation dynamics of
                 germylene, {GeH$_2$}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "21",
  pages =        "1911--1918",
  day =          "5",
  month =        aug,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25848",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Sep 10 15:43:39 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "02 May 2019",
}

@Article{Jung:2019:SMD,
  author =       "Jaewoon Jung and Wataru Nishima and Marcus Daniels and
                 Gavin Bascom and Chigusa Kobayashi and Adetokunbo
                 Adedoyin and Michael Wall and Anna Lappala and Dominic
                 Phillips and William Fischer and Chang-Shung Tung and
                 Tamar Schlick and Yuji Sugita and Karissa Y.
                 Sanbonmatsu",
  title =        "Scaling molecular dynamics beyond 100,000 processor
                 cores for large-scale biophysical simulations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "21",
  pages =        "1919--1930",
  day =          "5",
  month =        aug,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25840",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Sep 10 15:43:39 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "17 April 2019",
}

@Article{Anonymous:2019:CIVv,
  author =       "Anonymous",
  title =        "Cover Image, Volume 40, Issue 22",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "22",
  pages =        "C1",
  day =          "15",
  month =        aug,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25495",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Sep 10 15:43:39 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "03 July 2019",
}

@Article{Anonymous:2019:IIv,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "22",
  pages =        "1931--1935",
  day =          "15",
  month =        aug,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25498",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Sep 10 15:43:39 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "03 July 2019",
}

@Article{Thapa:2019:EMI,
  author =       "Mahendra Thapa and Eric Johnson and Mark Rance",
  title =        "Effect of monovalent ion binding on molecular dynamics
                 of the {S100}-family calcium-binding protein calbindin
                 {D$_{9k}$}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "22",
  pages =        "1936--1945",
  day =          "15",
  month =        aug,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25839",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Sep 10 15:43:39 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "12 April 2019",
}

@Article{Weiser:2019:CBF,
  author =       "Laura J. Weiser and Erik E. Santiso",
  title =        "A {CGenFF}-based force field for simulations of
                 peptoids with both cis and trans peptide bonds",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "22",
  pages =        "1946--1956",
  day =          "15",
  month =        aug,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25850",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Sep 10 15:43:39 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "06 May 2019",
}

@Article{Paul:2019:MDS,
  author =       "Srijita Paul and Sandip Paul",
  title =        "Molecular dynamics simulation study on the inhibitory
                 effects of choline-{O}-sulfate on {hIAPP}
                 protofibrilation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "22",
  pages =        "1957--1968",
  day =          "15",
  month =        aug,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25851",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Sep 10 15:43:39 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "06 May 2019",
}

@Article{Jones:2019:CAU,
  author =       "Walker M. Jones and Aaron G. Davis and R. Hunter
                 Wilson and Katherine L. Elliott and Isaiah Sumner",
  title =        "A conserved asparagine in a ubiquitin-conjugating
                 enzyme positions the substrate for nucleophilic
                 attack",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "22",
  pages =        "1969--1977",
  day =          "15",
  month =        aug,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25852",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Sep 10 15:43:39 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "09 May 2019",
}

@Article{Freibert:2019:ESO,
  author =       "Antonia Freibert and Johannnes M. Dieterich and Bernd
                 Hartke",
  title =        "Exploring self-organization of molecular tether
                 molecules on a gold surface by global structure
                 optimization",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "22",
  pages =        "1978--1989",
  day =          "15",
  month =        aug,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25853",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Sep 10 15:43:39 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "08 May 2019",
}

@Article{Nhat:2019:CTI,
  author =       "Pham Vu Nhat and Nguyen Thanh Si and Minh Tho Nguyen",
  title =        "Comment on {``Theoretical Investigations on
                 Geometrical and Electronic Structures of Silver
                 Clusters''}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "22",
  pages =        "1990--1993",
  day =          "15",
  month =        aug,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25849",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Sep 10 15:43:39 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  note =         "See \cite{Tsuneda:2019:TIG}.",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "07 May 2019",
}

@Article{Anonymous:2019:CIVw,
  author =       "Anonymous",
  title =        "Cover Image, Volume 40, Issue 23",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "23",
  pages =        "C1",
  day =          "5",
  month =        sep,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25435",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Sep 10 15:43:39 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "11 July 2019",
}

@Article{Anonymous:2019:IIw,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "23",
  pages =        "1995--1999",
  day =          "5",
  month =        sep,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25438",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Sep 10 15:43:39 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "11 July 2019",
}

@Article{Nakata:2019:DNP,
  author =       "Hiroya Nakata and Shandan Bai",
  title =        "Development of a new parameter optimization scheme for
                 a reactive force field based on a machine learning
                 approach",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "23",
  pages =        "2000--2012",
  day =          "5",
  month =        sep,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25841",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Sep 10 15:43:39 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "11 April 2019",
}

@Article{Rousse:2019:ISO,
  author =       "Fran{\c{c}}ois Rousse and St{\'e}phane Redon",
  title =        "Incremental solver for orbital-free density functional
                 theory",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "23",
  pages =        "2013--2027",
  day =          "5",
  month =        sep,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25854",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Sep 10 15:43:39 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "13 May 2019",
}

@Article{Glendening:2019:EON,
  author =       "Eric D. Glendening and Stephen J. Wright and Frank
                 Weinhold",
  title =        "Efficient optimization of natural resonance theory
                 weightings and bond orders by gram-based convex
                 programming",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "23",
  pages =        "2028--2035",
  day =          "5",
  month =        sep,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25855",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Sep 10 15:43:39 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "11 May 2019",
}

@Article{Hayashi:2019:HIM,
  author =       "Taku Hayashi and Ka Hung Lee and Hiroki Iida and Eiji
                 Yashima and Stephan Irle and Yuh Hijikata",
  title =        "The helix-inversion mechanism in double-stranded
                 helical oligomers bridged by rotary cyclic boronate
                 esters",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "23",
  pages =        "2036--2042",
  day =          "5",
  month =        sep,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25856",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Sep 10 15:43:39 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "16 May 2019",
}

@Article{Kondo:2019:HBD,
  author =       "Hiroko X. Kondo and Ayumi Kusaka and Colin K. Kitakawa
                 and Jinta Onari and Shusuke Yamanaka and Haruki
                 Nakamura and Yu Takano",
  title =        "Hydrogen bond donors and acceptors are generally
                 depolarized in $ \alpha $-helices as revealed by a
                 molecular tailoring approach",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "23",
  pages =        "2043--2052",
  day =          "5",
  month =        sep,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25859",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Sep 10 15:43:39 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "17 May 2019",
}

@Article{Kolokathis:2019:KRC,
  author =       "Panagiotis D. Kolokathis and Oleg M. Braun",
  title =        "{KoBra}: a rate constant method for prediction of the
                 diffusion of sorbates inside nanoporous materials at
                 different loadings",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "23",
  pages =        "2053--2066",
  day =          "5",
  month =        sep,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25857",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Sep 10 15:43:39 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 May 2019",
}

@Article{Anonymous:2019:CIVx,
  author =       "Anonymous",
  title =        "Cover Image, Volume 40, Issue 24",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "24",
  pages =        "C1",
  day =          "15",
  month =        sep,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25499",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Sep 10 15:43:40 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "01 August 2019",
}

@Article{Anonymous:2019:IIx,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "24",
  pages =        "2067--2067",
  day =          "15",
  month =        sep,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25502",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Sep 10 15:43:40 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "01 August 2019",
}

@Article{Kido:2019:NMF,
  author =       "Kentaro Kido",
  title =        "A noniterative mean-field {QM\slash MM}-type approach
                 with a linear response approximation toward an
                 efficient free-energy evaluation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "24",
  pages =        "2072--2085",
  day =          "15",
  month =        sep,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25844",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Sep 10 15:43:40 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "26 April 2019",
}

@Article{Ojha:2019:VES,
  author =       "Deepak Ojha and Amalendu Chandra",
  title =        "Vibrational echo spectroscopy of aqueous sodium
                 bromide solutions from first principles simulations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "24",
  pages =        "2086--2095",
  day =          "15",
  month =        sep,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25860",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Sep 10 15:43:40 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "17 May 2019",
}

@Article{Hirano:2019:DAF,
  author =       "Ryosuke Hirano and Tsubasa Yabuchi and Minoru Sakurai
                 and Tadaomi Furuta",
  title =        "Development of an {ATP} force field for coarse-grained
                 simulation of {ATPases} and its application to the
                 maltose transporter",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "24",
  pages =        "2096--2102",
  day =          "15",
  month =        sep,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25861",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Sep 10 15:43:40 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "15 May 2019",
}

@Article{Carreon-Gonzalez:2019:TPS,
  author =       "Mirzam Carreon-Gonzalez and Annik Vivier-Bunge and
                 Juan Raul Alvarez-Idaboy",
  title =        "Thiophenols, Promising Scavengers of Peroxyl Radicals:
                 Mechanisms and kinetics",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "24",
  pages =        "2103--2110",
  day =          "15",
  month =        sep,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25862",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Sep 10 15:43:40 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 May 2019",
}

@Article{Cates:2019:HBH,
  author =       "Emma L. Cates and Tanja van Mourik",
  title =        "Halogen bonding with the halogenabenzene bird
                 structure, halobenzene, and halocyclopentadiene",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "24",
  pages =        "2111--2118",
  day =          "15",
  month =        sep,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25863",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Sep 10 15:43:40 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "29 May 2019",
}

@Article{Singh:2019:TPN,
  author =       "Vijay Singh and Shigeyoshi Sakaki and Milind M.
                 Deshmukh",
  title =        "Theoretical prediction of {Ni(I)-catalyst} for
                 hydrosilylation of pyridine and quinoline",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "24",
  pages =        "2119--2130",
  day =          "15",
  month =        sep,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25864",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Sep 10 15:43:40 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "11 June 2019",
}

@Article{Inagaki:2019:EPE,
  author =       "Taichi Inagaki and Masataka Nagaoka",
  title =        "Electrode polarization effects on interfacial kinetics
                 of ionic liquid at graphite surface: an extended
                 {Lagrangian}-based constant potential molecular
                 dynamics simulation study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "24",
  pages =        "2131--2145",
  day =          "15",
  month =        sep,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25865",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Sep 10 15:43:40 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "02 June 2019",
}

@Article{Fought:2019:IES,
  author =       "Ellie L. Fought and Vaibhav Sundriyal and Masha
                 Sosonkina and Theresa L. Windus",
  title =        "Improving efficiency of semi-direct
                 {M{\o}ller--Plesset} second-order perturbation methods
                 through oversubscription on multiple nodes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "24",
  pages =        "2146--2157",
  day =          "15",
  month =        sep,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25866",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Sep 10 15:43:40 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "04 June 2019",
}

@Article{Anonymous:2019:CIVy,
  author =       "Anonymous",
  title =        "Cover Image, Volume 40, Issue 25",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "25",
  pages =        "C1",
  day =          "30",
  month =        sep,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25439",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Sep 10 15:43:40 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "05 August 2019",
}

@Article{Anonymous:2019:IIy,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "25",
  pages =        "2159--2163",
  day =          "30",
  month =        sep,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25442",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Sep 10 15:43:40 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "05 August 2019",
}

@Article{Lubecka:2019:IBP,
  author =       "Emilia A. Lubecka and Adam Liwo",
  title =        "Introduction of a bounded penalty function in
                 contact-assisted simulations of protein structures to
                 omit false restraints",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "25",
  pages =        "2164--2178",
  day =          "30",
  month =        sep,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25847",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Sep 10 15:43:40 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "29 April 2019",
}

@Article{Abbaspour:2019:MDS,
  author =       "Mohsen Abbaspour and Majid Namayandeh Jorabchi and
                 Hamed Akbarzadeh and Sirous Salemi and Reyhaneh
                 Ebrahimi",
  title =        "Molecular dynamics simulation of anticancer drug
                 delivery from carbon nanotube using metal nanowires",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "25",
  pages =        "2179--2190",
  day =          "30",
  month =        sep,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25867",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Sep 10 15:43:40 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 May 2019",
}

@Article{Eng:2019:GDT,
  author =       "Julien Eng and Beth A. Laidlaw and Thomas J. Penfold",
  title =        "On the geometry dependence of tuned-range separated
                 hybrid functionals",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "25",
  pages =        "2191--2199",
  day =          "30",
  month =        sep,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25868",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Sep 10 15:43:40 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "28 May 2019",
}

@Article{Valdes:2019:QES,
  author =       "{\'A}lvaro Vald{\'e}s and Rita Prosmiti",
  title =        "Quantum effects on the stability of the {He$_5$I$_2$}
                 {van der Waals} conformers",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "25",
  pages =        "2200--2206",
  day =          "30",
  month =        sep,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25870",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Sep 10 15:43:40 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "30 May 2019",
}

@Article{Singh:2019:DAC,
  author =       "Tejender Singh and Prasad V. Bharatam",
  title =        "Donor$ \to $ acceptor coordination interactions in
                 1,3-bis({NHC})triazenyl Cations: an electronic
                 structure analysis",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "25",
  pages =        "2207--2215",
  day =          "30",
  month =        sep,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25872",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Sep 10 15:43:40 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "29 May 2019",
}

@Article{Stein:2019:APF,
  author =       "Christopher J. Stein and Markus Reiher",
  title =        "{autoCAS}: A Program for Fully Automated
                 Multiconfigurational Calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "25",
  pages =        "2216--2226",
  day =          "30",
  month =        sep,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25869",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Sep 10 15:43:40 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "07 June 2019",
}

@Article{Sun:2019:PAE,
  author =       "Xiaobo Sun and Thomas M. Soini and Jordi Poater and
                 Trevor A. Hamlin and F. Matthias Bickelhaupt",
  title =        "{PyFrag} 2019-{Automating} the exploration and
                 analysis of reaction mechanisms",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "25",
  pages =        "2227--2233",
  day =          "30",
  month =        sep,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25871",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Sep 10 15:43:40 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "04 June 2019",
}

@Article{Glendening:2019:NNV,
  author =       "Eric D. Glendening and Clark R. Landis and Frank
                 Weinhold",
  title =        "{NBO 7.0}: New vistas in localized and delocalized
                 chemical bonding theory",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "25",
  pages =        "2234--2241",
  day =          "30",
  month =        sep,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25873",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Sep 10 15:43:40 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "07 June 2019",
}

@Article{Anonymous:2019:CIVz,
  author =       "Anonymous",
  title =        "Cover Image, Volume 40, Issue 26",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "26",
  pages =        "C1",
  day =          "5",
  month =        oct,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25505",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Sep 10 15:43:40 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "16 August 2019",
}

@Article{Anonymous:2019:IIz,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "26",
  pages =        "2243--2247",
  day =          "5",
  month =        oct,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25504",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Sep 10 15:43:40 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "16 August 2019",
}

@Article{Andres:2019:NQE,
  author =       "Juan Andr{\'e}s and Paul W. Ayers and Roberto A. Boto
                 and Ramon Carb{\'o}-Dorca and Henry Chermette and Jerzy
                 Cioslowski and Julia Contreras-Garc{\'\i}a and David L.
                 Cooper and Gernot Frenking and Carlo Gatti and Farnaz
                 Heidar-Zadeh and Laurent Joubert and {\'A}ngel
                 Mart{\'\i}n Pend{\'a}s and Eduard Matito and Istv{\'a}n
                 Mayer and Alston J. Misquitta and Yirong Mo and Julien
                 Pilm{\'e} and Paul L. A. Popelier and Martin Rahm and
                 Eloy Ramos-Cordoba and Pedro Salvador and W. H. Eugen
                 Schwarz and Shant Shahbazian and Bernard Silvi and
                 Miquel Sol{\`a} and Krzysztof Szalewicz and Vincent
                 Tognetti and Frank Weinhold and {\'E}milie-Laure Zins",
  title =        "Nine questions on energy decomposition analysis",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "26",
  pages =        "2248--2283",
  day =          "5",
  month =        oct,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26003",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Sep 10 15:43:40 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "28 June 2019",
}

@Article{Starikova:2019:RDE,
  author =       "Alyona A. Starikova and Maxim G. Chegerev and Andrey
                 G. Starikov and Vladimir I. Minkin",
  title =        "Rational Design of Electronically Labile Dinuclear
                 {Fe} and {Co} complexes with
                 1,10-Phenanthroline-5,6-Diimine: a {DFT} study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "26",
  pages =        "2284--2292",
  day =          "5",
  month =        oct,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26005",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Sep 10 15:43:40 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "22 June 2019",
}

@Article{Kulsha:2019:SS,
  author =       "Andrey V. Kulsha and Dmitry I. Sharapa",
  title =        "Superhalogen and Superacid",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "26",
  pages =        "2293--2300",
  day =          "5",
  month =        oct,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26007",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Sep 10 15:43:40 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "29 June 2019",
}

@Article{Batool:2019:MSH,
  author =       "Javaria Batool and Torsten Hahn and Mark R. Pederson",
  title =        "Magnetic Signatures of Hydroxyl- and Water-Terminated
                 Neutral and Tetra-Anionic {Mn$_12$}-Acetate",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "26",
  pages =        "2301--2308",
  day =          "5",
  month =        oct,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26008",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Sep 10 15:43:40 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "03 July 2019",
}

@Article{Cammi:2019:RCC,
  author =       "Roberto Cammi",
  title =        "The Role of Computational Chemistry in the
                 Experimental Determination of the Dipole Moment of
                 Molecules in Solution",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "26",
  pages =        "2309--2317",
  day =          "5",
  month =        oct,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26009",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Sep 10 15:43:40 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "27 June 2019",
}

@Article{Borocci:2019:NCN,
  author =       "Stefano Borocci and Felice Grandinetti and Nico Sanna
                 and Paola Antoniotti and Francesca Nunzi",
  title =        "Noncovalent Complexes of the Noble-Gas Atoms:
                 Analyzing the Transition from Physical to Chemical
                 Interactions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "26",
  pages =        "2318--2328",
  day =          "5",
  month =        oct,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26010",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Sep 10 15:43:40 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "29 June 2019",
}

@Article{Beata:2019:CNT,
  author =       "Giorgia Beata and Gianpaolo Perego and Bartolomeo
                 Civalleri",
  title =        "{CRYSPLOT}: a new tool to visualize physical and
                 chemical properties of molecules, polymers, surfaces,
                 and crystalline solids",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "26",
  pages =        "2329--2338",
  day =          "5",
  month =        oct,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25858",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Sep 10 15:43:40 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "11 May 2019",
}

@Article{Dral:2019:MPP,
  author =       "Pavlo O. Dral",
  title =        "{MLatom}: a program package for quantum chemical
                 research assisted by machine learning",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "26",
  pages =        "2339--2347",
  day =          "5",
  month =        oct,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26004",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Sep 10 15:43:40 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "20 June 2019",
}

@Article{Bandara:2019:ESS,
  author =       "Asanga Bandara and Afra Panahi and George A.
                 Pantelopulos and John E. Straub",
  title =        "Exploring the Structure and Stability of Cholesterol
                 Dimer Formation in Multicomponent Lipid Bilayers",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "26",
  pages =        "2348--2348",
  day =          "5",
  month =        oct,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26039",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Sep 10 15:43:40 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "30 July 2019",
}

@Article{Anonymous:2019:CIVba,
  author =       "Anonymous",
  title =        "Cover Image, Volume 40, Issue 27",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "27",
  pages =        "C1",
  day =          "15",
  month =        oct,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25443",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Sep 10 15:43:41 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "03 September 2019",
}

@Article{Anonymous:2019:IIba,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "27",
  pages =        "2349--2353",
  day =          "15",
  month =        oct,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25444",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Sep 10 15:43:41 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "03 September 2019",
}

@Article{Choudhary:2019:DCM,
  author =       "VineetKumar Choudhary and ArvindKumar Bhatt and
                 Dibyajit Dash and Neeraj Sharma",
  title =        "{DFT} calculations on molecular structures,
                 {HOMO--LUMO} study, reactivity descriptors and spectral
                 analyses of newly synthesized {diorganotin(IV)}
                 $2$-chloridophenylacetohydroxamate complexes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "27",
  pages =        "2354--2363",
  day =          "15",
  month =        oct,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26012",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Sep 10 15:43:41 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "27 June 2019",
}

@Article{Oliveira:2019:BCS,
  author =       "Daniel Vilela Oliveira and Joachim Laun and Michael F.
                 Peintinger and Thomas Bredow",
  title =        "{BSSE}-correction scheme for consistent {Gaussian}
                 basis sets of double- and triple-zeta valence with
                 polarization quality for solid-state calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "27",
  pages =        "2364--2376",
  day =          "15",
  month =        oct,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26013",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Sep 10 15:43:41 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "01 July 2019",
}

@Article{Batlogg:2019:CAM,
  author =       "Aymerick Batlogg and Maria Fumanal",
  title =        "Computational Assessment of {MLCT} versus {MC}
                 Stabilities in First-to-Third-Row $ d^6 $
                 Pseudo-Octahedral Transition Metal Complexes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "27",
  pages =        "2377--2390",
  day =          "15",
  month =        oct,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26014",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Sep 10 15:43:41 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "27 June 2019",
}

@Article{Popov:2019:CAR,
  author =       "Petr Popov and Sergei Grudinin and Andrii Kurdiuk and
                 Pavel Buslaev and Stephane Redon",
  title =        "Controlled-advancement rigid-body optimization of
                 nanosystems",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "27",
  pages =        "2391--2399",
  day =          "15",
  month =        oct,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26016",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Sep 10 15:43:41 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "29 June 2019",
}

@Article{Lenchuk:2019:CSD,
  author =       "Olena Lenchuk and Philipp Adelhelm and Doreen
                 Mollenhauer",
  title =        "Comparative study of density functionals for the
                 description of lithium-graphite intercalation
                 compounds",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "27",
  pages =        "2400--2412",
  day =          "15",
  month =        oct,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26017",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Sep 10 15:43:41 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "29 June 2019",
}

@Article{Park:2019:GSA,
  author =       "Taeyong Park and Minkyung Baek and Hasup Lee and Chaok
                 Seok",
  title =        "{GalaxyTongDock}: Symmetric and asymmetric ab initio
                 protein-protein docking web server with improved energy
                 parameters",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "27",
  pages =        "2413--2417",
  day =          "15",
  month =        oct,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25874",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Sep 10 15:43:41 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "07 June 2019",
}

@Article{Kutzner:2019:MBY,
  author =       "Carsten Kutzner and Szil{\'a}rd P{\'a}ll and Martin
                 Fechner and Ansgar Esztermann and Bert L. de Groot and
                 Helmut Grubm{\"u}ller",
  title =        "More bang for your buck: Improved use of {GPU} nodes
                 for {GROMACS 2018}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "27",
  pages =        "2418--2431",
  day =          "15",
  month =        oct,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26011",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Sep 10 15:43:41 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "01 July 2019",
}

@Article{Li:2019:MFF,
  author =       "Ke Li and Shanlong Li and Wei Huang and Chunyang Yu
                 and Yongfeng Zhou",
  title =        "{MembrFactory}: a Force Field and composition Double
                 Independent Universal Tool for Constructing Polyamide
                 Reverse Osmosis Membranes",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "27",
  pages =        "2432--2438",
  day =          "15",
  month =        oct,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26015",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Sep 10 15:43:41 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "h ttp://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "27 June 2019",
}

@Article{Anonymous:2019:CIVbb,
  author =       "Anonymous",
  title =        "Cover Image, Volume 40, Issue 28",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "28",
  pages =        "C1",
  day =          "30",
  month =        oct,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25507",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Oct 9 06:45:53 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "17 September 2019",
}

@Article{Anonymous:2019:IIbb,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "28",
  pages =        "2439--2443",
  day =          "30",
  month =        oct,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25508",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Oct 9 06:45:53 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "17 September 2019",
}

@Article{Manzoor:2019:EPC,
  author =       "Taniya Manzoor and Altaf Hussain Pandith",
  title =        "Enhancing the photoresponse by
                 {CdSe-Dye-TiO$_2$}-based multijunction systems for
                 efficient dye-sensitized solar cells: a theoretical
                 outlook",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "28",
  pages =        "2444--2452",
  day =          "30",
  month =        oct,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26019",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Oct 9 06:45:53 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "09 July 2019",
}

@Article{Hayami:2019:MVS,
  author =       "Tomonori Hayami and Junichi Higo and Haruki Nakamura
                 and Kota Kasahara",
  title =        "Multidimensional virtual-system coupled canonical
                 molecular dynamics to compute free-energy landscapes of
                 peptide multimer assembly",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "28",
  pages =        "2453--2463",
  day =          "30",
  month =        oct,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26020",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Oct 9 06:45:53 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "07 July 2019",
}

@Article{Nikitin:2019:DNM,
  author =       "Alexei Nikitin and Gianluca {Del Frate}",
  title =        "Development of Nonbonded Models for Metal Cations
                 Using the Electronic Continuum Correction",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "28",
  pages =        "2464--2472",
  day =          "30",
  month =        oct,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26021",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Oct 9 06:45:53 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "13 July 2019",
}

@Article{Jia:2019:EES,
  author =       "Qingqing Jia and Hai-Bei Li and Mo Luo and Jingjing
                 Wang",
  title =        "Effects of Electronic Structure of Adjacent Carbon on
                 the Strength of {C-F\dottedbond H-F} Organofluorine
                 Hydrogen Bonds",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "28",
  pages =        "2473--2481",
  day =          "30",
  month =        oct,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26022",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Oct 9 06:45:53 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "07 July 2019",
}

@Article{daSilva:2019:IIA,
  author =       "Natieli Alves da Silva and Roberto Luiz Andrade
                 Haiduke",
  title =        "Infrared intensity analysis of hydroxyl stretching
                 modes in carboxylic acid dimers by means of the
                 charge--charge flux--dipole flux model",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "28",
  pages =        "2482--2490",
  day =          "30",
  month =        oct,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26024",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Oct 9 06:45:53 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "09 July 2019",
}

@Article{Warczinski:2019:ENA,
  author =       "Lisa Warczinski and Robert Franke and Volker
                 Staemmler",
  title =        "{ESCAPE}: a novel approach for a fast estimation of
                 dynamic correlation energies: Application to large
                 organic molecules",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "28",
  pages =        "2491--2501",
  day =          "30",
  month =        oct,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26025",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Oct 9 06:45:53 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "25 July 2019",
}

@Article{Li:2019:DSN,
  author =       "Chuan Li and Zhe Jia and Arghya Chakravorty and
                 Swagata Pahari and Yunhui Peng and Sankar Basu and
                 Mahesh Koirala and Shailesh Kumar Panday and Marharyta
                 Petukh and Lin Li and Emil Alexov",
  title =        "{DelPhi Suite}: New Developments and Review of
                 Functionalities",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "28",
  pages =        "2502--2508",
  day =          "30",
  month =        oct,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26006",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Oct 9 06:45:53 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "25 June 2019",
}

@Article{Svatunek:2019:APT,
  author =       "Dennis Svatunek and Kendall N. Houk",
  title =        "{autoDIAS}: a python tool for an automated
                 distortion\slash interaction activation strain
                 analysis",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "28",
  pages =        "2509--2515",
  day =          "30",
  month =        oct,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26023",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Oct 9 06:45:53 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 https://www.math.utah.edu/pub/tex/bib/python.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "07 July 2019",
}

@Article{Anonymous:2019:CIVbc,
  author =       "Anonymous",
  title =        "Cover Image, Volume 40, Issue 29",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "29",
  pages =        "C1",
  day =          "5",
  month =        nov,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25447",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Oct 9 06:45:53 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "01 October 2019",
}

@Article{Anonymous:2019:IIbc,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "29",
  pages =        "2517--2521",
  day =          "5",
  month =        nov,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25448",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Oct 9 06:45:53 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "01 October 2019",
}

@Article{Koput:2019:IGS,
  author =       "Jacek Koput",
  title =        "Ab Initio Ground-State Potential Energy Function and
                 Vibration--Rotation Energy Levels of Aluminum
                 Monohydride",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "29",
  pages =        "2522--2529",
  day =          "5",
  month =        nov,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26026",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Oct 9 06:45:53 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "13 July 2019",
}

@Article{Daoudi:2019:ESO,
  author =       "Syrine Daoudi and Abderrahmane Semmeq and Michael
                 Badawi and Xavier Assfeld and Youssef Arfaoui and
                 Mariachiara Pastore",
  title =        "Electronic structure and optical properties of
                 isolated and {TiO$_2$}-grafted free base porphyrins for
                 water oxidation: a challenging test case for {DFT} and
                 {TD-DFT}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "29",
  pages =        "2530--2538",
  day =          "5",
  month =        nov,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26027",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Oct 9 06:45:53 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "11 July 2019",
}

@Article{Pei:2019:FVC,
  author =       "Han-Wen Pei and Aatto Laaksonen",
  title =        "Feature vector clustering molecular pairs in computer
                 simulations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "29",
  pages =        "2539--2549",
  day =          "5",
  month =        nov,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26028",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Oct 9 06:45:53 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "16 July 2019",
}

@Article{Tsipis:2019:TPT,
  author =       "Athanassios C. Tsipis",
  title =        "Trans-philicity (trans-influence\slash trans-effect)
                 ladders for square planar platinum({II}) complexes
                 constructed by {$^{35}$Cl NMR} probe",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "29",
  pages =        "2550--2562",
  day =          "5",
  month =        nov,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26031",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Oct 9 06:45:53 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "13 July 2019",
}

@Article{Becker:2019:DFT,
  author =       "Martin Becker and Marek Sierka",
  title =        "Density functional theory for molecular and periodic
                 systems using density fitting and continuous fast
                 multipole method: Stress tensor",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "29",
  pages =        "2563--2570",
  day =          "5",
  month =        nov,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26033",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Oct 9 06:45:53 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/bibnet/subjects/fastmultipole.bib;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 July 2019",
}

@Article{Fujimoto:2019:DDF,
  author =       "Kazushi Fujimoto and Rajadeep Singh Payal and Tomonori
                 Hattori and Wataru Shinoda and Masayuki Nakagaki and
                 Shigeyoshi Sakaki and Susumu Okazaki",
  title =        "Development of dissociative force field for
                 all-atomistic molecular dynamics calculation of
                 fracture of polymers",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "29",
  pages =        "2571--2576",
  day =          "5",
  month =        nov,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26034",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Oct 9 06:45:53 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 July 2019",
}

@Article{Chiba:2019:FFP,
  author =       "Shuntaro Chiba and Yasushi Okuno and Teruki Honma and
                 Mitsunori Ikeguchi",
  title =        "Force-field parametrization based on radial and energy
                 distribution functions",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "29",
  pages =        "2577--2585",
  day =          "5",
  month =        nov,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26035",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Oct 9 06:45:53 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "25 July 2019",
}

@Article{Suma:2019:TUF,
  author =       "Antonio Suma and Erik Poppleton and Michael Matthies
                 and Petr Sulc and Flavio Romano and Ard A. Louis and
                 Jonathan P. K. Doye and Cristian Micheletti and Lorenzo
                 Rovigatti",
  title =        "{TacoxDNA}: a user-friendly web server for simulations
                 of complex {DNA} structures, from single strands to
                 origami",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "29",
  pages =        "2586--2595",
  day =          "5",
  month =        nov,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26029",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Oct 9 06:45:53 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "13 July 2019",
}

@Article{Anonymous:2019:CIVbd,
  author =       "Anonymous",
  title =        "Cover Image, Volume 40, Issue 30",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "30",
  pages =        "C1",
  day =          "15",
  month =        nov,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25511",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Oct 9 06:45:54 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "08 October 2019",
}

@Article{Anonymous:2019:IIbd,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "30",
  pages =        "2597--2601",
  day =          "15",
  month =        nov,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25512",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Oct 9 06:45:54 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "08 October 2019",
}

@Article{Barquera-Lozada:2019:VSA,
  author =       "Jos{\'e} E. Barquera-Lozada",
  title =        "Vorticity: Simplifying the analysis of the current
                 density",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "30",
  pages =        "2602--2610",
  day =          "15",
  month =        nov,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26018",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Oct 9 06:45:54 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "07 July 2019",
}

@Article{Liu:2019:URS,
  author =       "Ping Liu and Lixia Ling and Hao Lin and Baojun Wang",
  title =        "Understanding the Role of Surface Oxygen in {Hg}
                 Removal on Un-Doped and {Mn\slash Fe}-Doped {CeO$_2$
                 (111)}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "30",
  pages =        "2611--2621",
  day =          "15",
  month =        nov,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26038",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Oct 9 06:45:54 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "05 August 2019",
}

@Article{Orimoto:2019:ESC,
  author =       "Yuuichi Orimoto and Satoru Shirane and Yuriko Aoki",
  title =        "Extent of structural change during the reaction and
                 its relationship to isoselectivity in polypropylene
                 polymerization with ansa-zirconocene\slash borate
                 catalyst: a computational study",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "30",
  pages =        "2622--2635",
  day =          "15",
  month =        nov,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26040",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Oct 9 06:45:54 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "09 August 2019",
}

@Article{Sannyal:2019:TEP,
  author =       "Arindam Sannyal and Joonkyung Jang and Md. Shajahan
                 and Joyanta K. Saha",
  title =        "Thermal Effect on Positive Patterned Self-Assembled
                 Monolayer Grown from a Droplet of Alkanethiol",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "30",
  pages =        "2636--2642",
  day =          "15",
  month =        nov,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26042",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Oct 9 06:45:54 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "14 August 2019",
}

@Article{Yourdkhani:2019:PNS,
  author =       "Sirous Yourdkhani and Miros{\l}aw Jab{\l}o'nski",
  title =        "Physical nature of silane\dottedbond carbene dimers
                 revealed by state-of-the-art ab initio calculations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "30",
  pages =        "2643--2652",
  day =          "15",
  month =        nov,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26043",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Oct 9 06:45:54 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "23 August 2019",
}

@Article{Carbo-Dorca:2019:DAP,
  author =       "Ramon Carb{\'o}-Dorca and Tanmoy Chakraborty",
  title =        "Divagations about the periodic table: {Boolean}
                 hypercube and quantum similarity connections",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "30",
  pages =        "2653--2663",
  day =          "15",
  month =        nov,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26044",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Oct 9 06:45:54 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "21 August 2019",
}

@Article{Hess:2019:EIC,
  author =       "Franziska Hess",
  title =        "Efficient Implementation of Cluster Expansion Models
                 in Surface Kinetic {Monte Carlo} Simulations with
                 Lateral Interactions: Subtraction Schemes, Supersites,
                 and the Supercluster Contraction",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "30",
  pages =        "2664--2676",
  day =          "15",
  month =        nov,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26041",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Oct 9 06:45:54 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "16 August 2019",
}

@Article{Schmidt:2019:WMP,
  author =       "Burkhard Schmidt and Rupert Klein and Leonardo
                 Cancissu Araujo",
  title =        "{WavePacket}: a {Matlab} package for numerical quantum
                 dynamics. {III}. {Quantum}-classical simulations and
                 surface hopping trajectories",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "30",
  pages =        "2677--2688",
  day =          "15",
  month =        nov,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26045",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Oct 9 06:45:54 MDT 2019",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 https://www.math.utah.edu/pub/tex/bib/matlab.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "14 August 2019",
}

@Article{Anonymous:2019:CIVbe,
  author =       "Anonymous",
  title =        "Cover Image, Volume 40, Issue 31",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "31",
  pages =        "C1--C1",
  day =          "5",
  month =        dec,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25451",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 07:59:01 MST 2020",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "15 October 2019",
}

@Article{Anonymous:2019:IIbe,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "31",
  pages =        "2689--2693",
  day =          "5",
  month =        dec,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25452",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 07:59:01 MST 2020",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "15 October 2019",
}

@Article{Yamauchi:2019:RSP,
  author =       "Masataka Yamauchi and Hisashi Okumura",
  title =        "Replica sub-permutation method for molecular dynamics
                 and {Monte Carlo} simulations",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "31",
  pages =        "2694--2711",
  day =          "5",
  month =        dec,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26030",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 07:59:01 MST 2020",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "31 July 2019",
}

@Article{Dressler:2019:ERL,
  author =       "Christian Dre{\ss}ler and Arne Scherrer and Paul
                 Ahlert and Daniel Sebastiani",
  title =        "Efficient representation of the linear density-density
                 response function",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "31",
  pages =        "2712--2721",
  day =          "5",
  month =        dec,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26046",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 07:59:01 MST 2020",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "29 August 2019",
}

@Article{Takeda:2019:MDS,
  author =       "Kosuke Takeda and Kazushi Fujimoto and Noriyuki Yoshii
                 and Susumu Okazaki",
  title =        "Molecular dynamics study of solubilization of
                 cyclohexane, benzene, and phenol into mixed micelles
                 composed of sodium dodecyl sulfate and octaethylene
                 glycol monododecyl ether",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "31",
  pages =        "2722--2729",
  day =          "5",
  month =        dec,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26047",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 07:59:01 MST 2020",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "20 August 2019",
}

@Article{Zhao:2019:PRN,
  author =       "Yao-Xiao Zhao and Meng-Yang Li and Yi-Ming Xiong and
                 Shirin Rahmani and Kun Yuan and Rui-Sheng Zhao and
                 Masahiro Ehara and Shigeru Nagase and Xiang Zhao",
  title =        "Pivotal Role of Nonmetal Atoms in the Stabilities,
                 Geometries, Electronic Structures, and Isoelectronic
                 Chemistry of {Sc$_3$X@C$_{80}$ (X = C, N, and O)}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "31",
  pages =        "2730--2738",
  day =          "5",
  month =        dec,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26049",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 07:59:01 MST 2020",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "21 August 2019",
}

@Article{Yang:2019:GPL,
  author =       "Jinsol Yang and Minkyung Baek and Chaok Seok",
  title =        "{GalaxyDock3}: Protein--ligand docking that considers
                 the full ligand conformational flexibility",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "31",
  pages =        "2739--2748",
  day =          "5",
  month =        dec,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26050",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 07:59:01 MST 2020",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 August 2019",
}

@Article{Wu:2019:TOS,
  author =       "Yue Wu and Shengfu Zhang and Shuangshuang Cai and
                 Xiong Xiao and Cheng Yin and Jian Xu and Shuxing Qiu
                 and Wenzhou Yu and Meilong Hu and Liangying Wen",
  title =        "Transformation of organic sulfur and its functional
                 groups in {Nantong} and {Laigang} coal under microwave
                 irradiation",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "31",
  pages =        "2749--2760",
  day =          "5",
  month =        dec,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26051",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 07:59:01 MST 2020",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 August 2019",
}

@Article{Wang:2019:RAN,
  author =       "Yi-Gui Wang and Ericka C. Barnes and Savas Kaya and
                 Vinit Sharma",
  title =        "The Reactivity of Ambident Nucleophiles: {Marcus}
                 Theory or Hard and Soft Acids and Bases Principle?",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "31",
  pages =        "2761--2777",
  day =          "5",
  month =        dec,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26052",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 07:59:01 MST 2020",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "19 August 2019",
}

@Article{Yoshikawa:2019:GAL,
  author =       "Takeshi Yoshikawa and Nana Komoto and Yoshifumi
                 Nishimura and Hiromi Nakai",
  title =        "{GPU}-Accelerated Large-Scale Excited-State Simulation
                 Based on Divide-and-Conquer Time-Dependent
                 Density-Functional Tight-Binding",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "31",
  pages =        "2778--2786",
  day =          "5",
  month =        dec,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26053",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 07:59:01 MST 2020",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "22 August 2019",
}

@Article{Anonymous:2019:CIVbf,
  author =       "Anonymous",
  title =        "Cover Image, Volume 40, Issue 32",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "32",
  pages =        "C1",
  day =          "15",
  month =        dec,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25515",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 07:59:01 MST 2020",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "27 October 2019",
}

@Article{Anonymous:2019:IIbf,
  author =       "Anonymous",
  title =        "Issue Information",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "32",
  pages =        "2787--2792",
  day =          "15",
  month =        dec,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.25516",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 07:59:01 MST 2020",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "27 October 2019",
}

@Article{Vincent:2019:APM,
  author =       "Mark A. Vincent and Arnaldo F. Silva and Paul L. A.
                 Popelier",
  title =        "Atomic Partitioning of the {MPn} $ (n = 2, 3, 4) $
                 Dynamic Electron Correlation Energy by the Interacting
                 Quantum Atoms Method: a Fast and Accurate Electrostatic
                 Potential Integral Approach",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "32",
  pages =        "2793--2800",
  day =          "15",
  month =        dec,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26037",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 07:59:01 MST 2020",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "02 August 2019",
}

@Article{Jia:2019:SFE,
  author =       "Xiangyu Jia",
  title =        "Solvation Free Energy Calculations: The Combination
                 between the Implicitly Polarized Fixed-charge Model and
                 the Reference Potential Strategy",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "32",
  pages =        "2801--2809",
  day =          "15",
  month =        dec,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26055",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 07:59:01 MST 2020",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "21 August 2019",
}

@Article{Vikramaditya:2019:LGH,
  author =       "Talapunur Vikramaditya and Shiang-Tai Lin",
  title =        "Limitations of Global Hybrids in Predicting the
                 Geometries and Torsional Energy Barriers of Dimeric
                 Systems and the Role of {Hartree Fock} and {DFT}
                 Exchange",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "32",
  pages =        "2810--2818",
  day =          "15",
  month =        dec,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26056",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 07:59:01 MST 2020",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "24 August 2019",
}

@Article{Ketrat:2019:TSM,
  author =       "Sombat Ketrat and Thana Maihom and Piti Treesukul and
                 Bundet Boekfa and Jumras Limtrakul",
  title =        "Theoretical study of methane adsorption and {C-H} bond
                 activation over {Fe}-embedded graphene: Effect of
                 external electric field",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "32",
  pages =        "2819--2826",
  day =          "15",
  month =        dec,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26058",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 07:59:01 MST 2020",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "31 August 2019",
}

@Article{Guo:2019:MRO,
  author =       "Shuaifei Guo and Cuihong Sun and Lingpeng Meng and
                 Yanli Zeng",
  title =        "The mechanism of ring-opening polymerization of
                 {L}-lactide by {ICl$_3$} catalysts: Halogen bond
                 catalysis or participating in reactions?",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "32",
  pages =        "2827--2833",
  day =          "15",
  month =        dec,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26059",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 07:59:01 MST 2020",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "28 August 2019",
}

@Article{Aleksandrov:2019:MMM,
  author =       "Alexey Aleksandrov",
  title =        "A Molecular Mechanics Model for Flavins",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "32",
  pages =        "2834--2842",
  day =          "15",
  month =        dec,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26061",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 07:59:01 MST 2020",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "31 August 2019",
}

@Article{Schwalbe:2019:IAG,
  author =       "Sebastian Schwalbe and Kai Trepte and Lenz Fiedler and
                 Alex I. Johnson and Jakob Kraus and Torsten Hahn and
                 Juan E. Peralta and Koblar A. Jackson and Jens Kortus",
  title =        "Interpretation and Automatic Generation of
                 {Fermi}-Orbital Descriptors",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "32",
  pages =        "2843--2857",
  day =          "15",
  month =        dec,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26062",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 07:59:01 MST 2020",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "10 September 2019",
}

@Article{Tupikina:2019:AFH,
  author =       "Elena Yu. Tupikina and Gleb S. Denisov and Peter M.
                 Tolstoy",
  title =        "Anticooperativity of {FH$ \cdots $Cl$^-$} hydrogen
                 bonds in {[FH$_n$ Cl]$^-$} clusters $ (n = 1 \ldots {}
                 6)$",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "32",
  pages =        "2858--2867",
  day =          "15",
  month =        dec,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26066",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 07:59:01 MST 2020",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "10 September 2019",
}

@Article{Emamian:2019:ENP,
  author =       "Saeedreza Emamian and Tian Lu and Holger Kruse and
                 Hamidreza Emamian",
  title =        "Exploring Nature and Predicting Strength of Hydrogen
                 Bonds: a Correlation Analysis Between
                 Atoms-in-Molecules Descriptors, Binding Energies, and
                 Energy Components of Symmetry-Adapted Perturbation
                 Theory",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "32",
  pages =        "2868--2881",
  day =          "15",
  month =        dec,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26068",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 07:59:01 MST 2020",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "13 September 2019",
}

@Article{Zhang:2019:AIA,
  author =       "Yuqi Zhang and Stefano Forli and Anna Omelchenko and
                 Michel F. Sanner",
  title =        "{AutoGridFR}: Improvements on {AutoDock} Affinity Maps
                 and Associated Software Tools",
  journal =      j-J-COMPUT-CHEM,
  volume =       "40",
  number =       "32",
  pages =        "2882--2886",
  day =          "15",
  month =        dec,
  year =         "2019",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26054",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Tue Feb 11 07:59:01 MST 2020",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "22 August 2019",
}

@Article{Mahajan:2020:EMC,
  author =       "Subhamoy Mahajan and Tian Tang",
  title =        "Erratum: {``Martini Coarse-Grained Model for
                 Polyethylenimine'' [J. Comput. Chem. 2019, {\bf 40},
                 607--618, DOI: 10.1002/jcc.25747]}",
  journal =      j-J-COMPUT-CHEM,
  volume =       "41",
  number =       "18",
  pages =        "1730--1734",
  day =          "05",
  month =        jul,
  year =         "2020",
  CODEN =        "JCCHDD",
  DOI =          "https://doi.org/10.1002/jcc.26214",
  ISSN =         "0192-8651 (print), 1096-987X (electronic)",
  ISSN-L =       "0192-8651",
  bibdate =      "Wed Jun 3 11:00:58 MDT 2020",
  bibsource =    "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
                 https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
  note =         "See \cite{Mahajan:2019:MCG}.",
  acknowledgement = ack-nhfb,
  fjournal =     "Journal of Computational Chemistry",
  journal-URL =  "http://www.interscience.wiley.com/jpages/0192-8651",
  onlinedate =   "27 April 2020",
}