@Preamble{"\input ijqc.sty" #
"\ifx \undefined \bioname \def \bioname#1{{{\em #1\/}}} \fi" #
"\ifx \undefined \booktitle \def \booktitle#1{{{\em #1}}} \fi" #
"\ifx \undefined \ocirc \def \ocirc #1{{\accent'27#1}}\fi"
}
@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/|"}
@String{j-IJQC = "International Journal of Quantum Chemistry"}
@String{j-IJQC-BIO-SYMP = "International Journal of Quantum Chemistry.
Quantum Biology Symposium:
Proceedings of the International
Symposium on Quantum Biology and
Quantum Pharmacology."}
@String{j-IJQC-QC-SYMP = "International Journal of Quantum
Chemistry. Quantum Chemistry Symposium"}
@String{j-IJQC-SYMP = "International Journal of Quantum
Chemistry. Symposium"}
@Article{Dahl:1995:DKP,
author = "Jens Peder Dahl and Thomas J{\o}orgensen",
title = "On the {Dirac--Kepler} Problem: The
{Johnson--Lippmann} Operator, Supersymmetry, and
Normal-Mode Representations",
journal = j-IJQC,
volume = "53",
number = "2",
pages = "161--181",
day = "15",
month = jan,
year = "1995",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.560530204",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Oct 4 06:58:51 MDT 2011",
bibsource = "Compendex database;
https://www.math.utah.edu/pub/tex/bib/ijqc1990.bib;
https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
note = "See erratum \cite{Dahl:2012:EDK}.",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
journalabr = "Int J Quant Chem",
onlinedate = "21 Sep 2004",
}
@Article{Mathar:2002:MCT,
author = "Richard J. Mathar",
title = "Mutual conversion of three flavors of {Gaussian} type
orbitals",
journal = j-IJQC,
volume = "90",
number = "1",
pages = "227--243",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10085",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:31:20 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
note = "See erratum \cite{Mathar:2010:EMC}.",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Jan 2002",
}
@Article{Isaev:2008:PPC,
author = "Alexander Isaev and Tapas Kar and Steve Scheiner",
title = "Periodicity in proton conduction along a {H}-bonded
chain. {Application} to biomolecules",
journal = j-IJQC,
volume = "108",
number = "3",
pages = "607--616",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21532;
https://doi.org/10.1002/qua.21448",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:19 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
note = "See erratum \cite{Isaev:2010:EPP}.",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "1 Oct 2007",
}
@Article{Curteanu:2008:OSB,
author = "Silvia Curteanu and Florin Leon",
title = "Optimization strategy based on genetic algorithms and
neural networks applied to a polymerization process",
journal = j-IJQC,
volume = "108",
number = "4",
pages = "617--630",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21376",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 16:22:59 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Oct 2007",
}
@Article{Shoji:2008:TCB,
author = "Mitsuo Shoji and Hiroshi Isobe and Toru Saito and
Hirotaka Yabushita and Kenichi Koizumi and Yasutaka
Kitagawa and Shusuke Yamanaka and Takashi Kawakami and
Mitsutaka Okumura and Masayuki Hagiwara and Kizashi
Yamaguchi",
title = "Theory of chemical bonds in metalloenzymes. {VII}.
{Hybrid}-density functional theory studies on the
electronic structures of {P450}",
journal = j-IJQC,
volume = "108",
number = "4",
pages = "631--650",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21547",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 16:22:59 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Oct 2007",
}
@Article{Arteca:2008:GED,
author = "Gustavo A. Arteca and Jean Pierre Rank and O. Tapia",
title = "Generalized electronic diabatic approach to structural
similarity in two-dimensional potential energy surfaces
of various topologies",
journal = j-IJQC,
volume = "108",
number = "4",
pages = "651--666",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21475",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 16:22:59 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Oct 2007",
}
@Article{Garai:2008:MFD,
author = "Jozsef Garai",
title = "Mathematical formulas describing the sequences of the
periodic table",
journal = j-IJQC,
volume = "108",
number = "4",
pages = "667--670",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21529",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 16:22:59 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Oct 2007",
}
@Article{Luzanov:2008:MCR,
author = "Anatoliy V. Luzanov",
title = "Matrix-covariant representation of high-order
configuration interaction and coupled cluster
theories",
journal = j-IJQC,
volume = "108",
number = "4",
pages = "671--695",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21551",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 16:22:59 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Nov 2007",
}
@Article{Kassaee:2008:NSN,
author = "M. Z. Kassaee and H. Arefrad and M. Ghambarian",
title = "Novel silicon nanorings: {Persilacyclacenes} at
{DFT}",
journal = j-IJQC,
volume = "108",
number = "4",
pages = "696--707",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21550",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 16:22:59 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Oct 2007",
}
@Article{Vyboishchikov:2008:PAE,
author = "Sergei F. Vyboishchikov",
title = "Partitioning of atomization energy",
journal = j-IJQC,
volume = "108",
number = "4",
pages = "708--718",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21545",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 16:22:59 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Oct 2007",
}
@Article{Hazra:2008:QAS,
author = "Ram Kuntal Hazra and Manas Ghosh and S. P.
Bhattacharyya",
title = "Quantum adiabatic switching route to the impurity
modulated states of {$2$-D} quantum dots with different
switching functions",
journal = j-IJQC,
volume = "108",
number = "4",
pages = "719--730",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21535",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 16:22:59 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Oct 2007",
}
@Article{Maruyama:2008:IIH,
author = "Youhei Maruyama and Kenta Hongo and Masanori Tachikawa
and Yoshiyuki Kawazoe and Hiroshi Yasuhara",
title = "Ab initio interpretation of {Hund}'s rule for the
methylene molecule: {Variational} optimization of its
molecular geometries and energy component analysis",
journal = j-IJQC,
volume = "108",
number = "4",
pages = "731--743",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21541",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 16:22:59 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Oct 2007",
}
@Article{Charro:2008:SRD,
author = "E. Charro and Z. Curiel and I. Mart{\'\i}n",
title = "Spontaneous radiative decay rates in {Ga}-like ions",
journal = j-IJQC,
volume = "108",
number = "4",
pages = "744--753",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21552",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 16:22:59 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "31 Oct 2007",
}
@Article{dosSantos:2008:SEO,
author = "Daniel J. V. A. dos Santos and Ana S. Newton and Raul
Bernardino and Rita C. Guedes",
title = "Substituent effects on {O\bond{}H} and {S\bond{}H}
bond dissociation enthalpies of disubstituted phenols
and thiophenols",
journal = j-IJQC,
volume = "108",
number = "4",
pages = "754--761",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21522",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 16:22:59 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Oct 2007",
}
@Article{Preat:2008:TST,
author = "Julien Preat and Denis Jacquemin and Eric A.
Perp{\`e}te",
title = "Tayloring standard {TDDFT} approaches for computing
{UV\slash Vis} transitions in thiocarbonyl
chromophores",
journal = j-IJQC,
volume = "108",
number = "4",
pages = "762--773",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21544",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 16:22:59 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Oct 2007",
}
@Article{Grassi:2008:RBA,
author = "A. Grassi",
title = "A relationship between atomic correlation energy and
{Tsallis} entropy",
journal = j-IJQC,
volume = "108",
number = "4",
pages = "774--778",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21549",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 16:22:59 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Oct 2007",
}
@Article{Elroby:2008:SCD,
author = "Shabaan A. K. Elroby and Kyu Hwan Lee and Seung Joo
Cho",
title = "Significance of charge-dipolar moiety interaction:
{Computational} study of cyanospherands",
journal = j-IJQC,
volume = "108",
number = "4",
pages = "779--787",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21539",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 16:22:59 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Oct 2007",
}
@Article{Lei:2008:IET,
author = "Yibo Lei and Bingbing Suo and Anyang Li and Yusheng
Dou and Yubin Wang and Zhenyi Wen",
title = "Involvement of excited triplet state in the
photodissociation of cyclobutane",
journal = j-IJQC,
volume = "108",
number = "4",
pages = "788--796",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21548",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 16:22:59 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Oct 2007",
}
@Article{Kuganathan:2008:MTC,
author = "Navaratnarajah Kuganathan and Jennifer C. Green",
title = "Mercury telluride crystals encapsulated within single
walled carbon nanotubes: a density functional study",
journal = j-IJQC,
volume = "108",
number = "4",
pages = "797--807",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21546",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 16:22:59 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Oct 2007",
}
@Article{Jalbout:2008:CTS,
author = "Abraham F. Jalbout and Aned de Leon",
title = "Charge transfer stabilization of an excess electron on
a molecular surface",
journal = j-IJQC,
volume = "108",
number = "4",
pages = "808--813",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21542",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 16:22:59 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Oct 2007",
}
@Article{Palermo:2008:RAR,
author = "Nicholas Y. Palermo and J{\'o}zsef Csontos and Richard
F. Murphy and S{\'a}ndor Lovas",
title = "Role of aromatic residues in stabilizing the secondary
and tertiary structure of avian pancreatic
polypeptide",
journal = j-IJQC,
volume = "108",
number = "4",
pages = "814--819",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21521",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 16:22:59 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Oct 2007",
}
@Article{Randic:2008:RSB,
author = "Milan Randi{\'c} and Alexandru T. Balaban",
title = "Ring signatures for benzenoids with up to seven rings,
{Part} 1: {Catacondensed} systems",
journal = j-IJQC,
volume = "108",
number = "5",
pages = "865--897",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21578;
https://doi.org/10.1002/qua.21448",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:20 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
note = "See erratum \cite{Randic:2011:ERS}.",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 Jan 2008",
}
@Article{Balaban:2008:RSB,
author = "Alexandru T. Balaban and Milan Randi{\'c}",
title = "Ring signatures for benzenoids with up to seven rings,
{Part} 2: {Pericondensed} systems",
journal = j-IJQC,
volume = "108",
number = "5",
pages = "898--926",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21577;
https://doi.org/10.1002/qua.21448",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:20 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
note = "See erratum \cite{Balaban:2012:ERS}.",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 Jan 2008",
}
@Article{Karwowski:2009:IPQ,
author = "Jacek Karwowski",
title = "Inverse problems in quantum chemistry",
journal = j-IJQC,
volume = "109",
number = "11",
pages = "2456--2463",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22048",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
note = "See erratum \cite{Karwowski:2010:EIP}.",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Apr 2009",
}
@Article{Rolik:2009:MMP,
author = "Zolt{\'a}n Rolik and {\'A}gnes Szabados",
title = "Multipartitioning {M{\o}ller--Plesset} perturbation
theory: {Size}-extensivity at third order and symmetry
conservation",
journal = j-IJQC,
volume = "109",
number = "11",
pages = "2554--2563",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22059",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
note = "See erratum \cite{Rolik:2011:EMM}.",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Apr 2009",
}
@Article{Russo:2010:MSO,
author = "Nino Russo and Victor Ya. Antonchenko and Eugene S.
Kryachko",
title = "Molecular self-organization in micro-, nano-, and
macro-dimensions: {From} molecules to water,
nanoparticles, {DNA} and proteins",
journal = j-IJQC,
volume = "110",
number = "1",
pages = "1--4",
month = jan,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22324",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 May 2009",
}
@Article{Anonymous:2010:LPa,
author = "Anonymous",
title = "List of participants",
journal = j-IJQC,
volume = "110",
number = "1",
pages = "5--10",
month = jan,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22325",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Jun 2009",
}
@Article{Brizhik:2010:DSZ,
author = "Larissa Brizhik and Alexander Eremko and Bernard
Piette and Wojtek Zakrzewski",
title = "{Davydov}'s solitons in zigzag carbon nanotubes",
journal = j-IJQC,
volume = "110",
number = "1",
pages = "11--24",
month = jan,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22291",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Jun 2009",
}
@Article{Brizhik:2010:RED,
author = "Larissa Brizhik and Alexander Eremko and Bernard
Piette and Wojtek Zakrzewski",
title = "Ratchet effect of {Davydov}'s solitons in nonlinear
low-dimensional nanosystems",
journal = j-IJQC,
volume = "110",
number = "1",
pages = "25--37",
month = jan,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22083",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 May 2009",
}
@Article{Bryk:2010:NCP,
author = "Taras Bryk and Ihor Mryglod",
title = "Nonhydrodynamic collective processes in molten salts:
{Theory} and ab initio simulations",
journal = j-IJQC,
volume = "110",
number = "1",
pages = "38--45",
month = jan,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22327",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Aug 2009",
}
@Article{Chetverikov:2010:TSS,
author = "Alexander P. Chetverikov and Werner Ebeling and Manuel
G. Velarde",
title = "Thermal solitons and solectrons in nonlinear
conducting chains",
journal = j-IJQC,
volume = "110",
number = "1",
pages = "46--61",
month = jan,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22085",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 May 2009",
}
@Article{Christophorov:2010:SOE,
author = "L. N. Christophorov",
title = "Self-organization effects in reactions of
macromolecules",
journal = j-IJQC,
volume = "110",
number = "1",
pages = "62--66",
month = jan,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22246",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 May 2009",
}
@Article{Dekhtyar:2010:DMM,
author = "Marina L. Dekhtyar and Taisiya Ye. Korochkova and
Viktor M. Rozenbaum",
title = "Directed mechanical motion in nonequilibrium
nanosystems: {Occurrence} conditions and kinematic
controllability",
journal = j-IJQC,
volume = "110",
number = "1",
pages = "67--76",
month = jan,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22322",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Aug 2009",
}
@Article{Dolin:2010:TDH,
author = "S. P. Dolin and T. Yu. Mikhailova and M. V. Solin and
N. N. Breslavskaya and A. A. Levin",
title = "Three-dimensional {H}-bonding and ferroelectric
transition in {KDP}. {Quantum}-chemical study",
journal = j-IJQC,
volume = "110",
number = "1",
pages = "77--82",
month = jan,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22181",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 May 2009",
}
@Article{Gaididei:2010:MVD,
author = "Yuri Gaididei and Volodymyr P. Kravchuk and Denis D.
Sheka",
title = "Magnetic vortex dynamics induced by an electrical
current",
journal = j-IJQC,
volume = "110",
number = "1",
pages = "83--97",
month = jan,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22253",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Jun 2009",
}
@Article{Hoggan:2010:FCS,
author = "Philip E. Hoggan",
title = "Four-center {Slater}-type orbital molecular integrals
without orbital translations",
journal = j-IJQC,
volume = "110",
number = "1",
pages = "98--103",
month = jan,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22213",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 May 2009",
}
@Article{Kryachko:2010:TCM,
author = "Eugene S. Kryachko",
title = "Three computational mise-en-sc{\`e}nes of red- and
blue-shifted hydrogen bonding motifs: {Concept} of
negative intramolecular coupling --- {What} else?",
journal = j-IJQC,
volume = "110",
number = "1",
pages = "104--119",
month = jan,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22256",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Jun 2009",
}
@Article{Kuvichkin:2010:LNA,
author = "V. V. Kuvichkin",
title = "Lipid--nucleic acids interactions as base for
organization and expression of cellular genome",
journal = j-IJQC,
volume = "110",
number = "1",
pages = "120--126",
month = jan,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22166",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 May 2009",
}
@Article{Lakhno:2010:DSH,
author = "Victor D. Lakhno",
title = "{Davydov}'s solitons in a homogeneous nucleotide
chain",
journal = j-IJQC,
volume = "110",
number = "1",
pages = "127--137",
month = jan,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22264",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 May 2009",
}
@Article{Marino:2010:IRC,
author = "Tiziana Marino and Donatella Mazzuca and Nino Russo
and Marirosa Toscano and Andre Grand",
title = "On the interaction of rubidium and cesium mono-,
strontium and barium bi-cations with {DNA} and {RNA}
bases. {A} theoretical study",
journal = j-IJQC,
volume = "110",
number = "1",
pages = "138--147",
month = jan,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22076",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 May 2009",
}
@Article{Marques:2010:SAA,
author = "Alexandra T. Marques and Pedro A. Fernandes and Maria
Jo{\~a}o Ramos",
title = "Structural analysis of {ABAD} point mutations causing
2-methyl-3-hydroxylbutyryl-{coA} deficiency",
journal = j-IJQC,
volume = "110",
number = "1",
pages = "148--160",
month = jan,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22091",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 May 2009",
}
@Article{Miroshnychenko:2010:EDD,
author = "K. V. Miroshnychenko and A. V. Shestopalova",
title = "The effect of drug-{DNA} interactions on the
intercalation site formation",
journal = j-IJQC,
volume = "110",
number = "1",
pages = "161--176",
month = jan,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22290",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 May 2009",
}
@Article{Moskalenko:2010:CPC,
author = "S. A. Moskalenko and M. A. Liberman and E. V. Dumanov
and I. V. Podlesny",
title = "Collective properties and combined quantum transitions
of two-dimensional magnetoexcitons",
journal = j-IJQC,
volume = "110",
number = "1",
pages = "177--194",
month = jan,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22315",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Aug 2009",
}
@Article{Ogloblya:2010:PCC,
author = "O. V. Ogloblya and Yu. I. Prylutskyy and Yu. M.
Strzhemechny",
title = "Peculiarities of conductance of carbon nanotube-based
quantum dots",
journal = j-IJQC,
volume = "110",
number = "1",
pages = "195--201",
month = jan,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22153",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 May 2009",
}
@Article{Panagiotides:2010:DPA,
author = "Nicolas Panagiotides and Nicolas I. Papanicolaou",
title = "Diffusion of platinum adatoms and dimers on {Pt(111)}
surface by molecular-dynamics simulation",
journal = j-IJQC,
volume = "110",
number = "1",
pages = "202--209",
month = jan,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22045",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 May 2009",
}
@Article{Pidko:2010:MRC,
author = "Evgeny A. Pidko and Rutger A. van Santen",
title = "Molecular recognition in cation-exchanged zeolites",
journal = j-IJQC,
volume = "110",
number = "1",
pages = "210--220",
month = jan,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22251",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 May 2009",
}
@Article{Scordino:2010:DLC,
author = "Agata Scordino and Rosaria Grasso and Marisa Gulino
and Luca Lanzan{\`o} and Francesco Musumeci and
Giuseppe Privitera and Maurizio Tedesco and Antonio
Triglia and Larissa Brizhik",
title = "Delayed luminescence from collagen as arising from
soliton and small polaron states",
journal = j-IJQC,
volume = "110",
number = "1",
pages = "221--229",
month = jan,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22010",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 May 2009",
}
@Article{Tkachenko:2010:PAP,
author = "M. Y. Tkachenko and O. P. Boryskina and A. V.
Shestopalova and M. Y. Tolstorukov",
title = "{ProtNA-ASA}: {Protein}-nucleic acid structural
database with information on accessible surface area",
journal = j-IJQC,
volume = "110",
number = "1",
pages = "230--232",
month = jan,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22067",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 May 2009",
}
@Article{Tsironis:2010:EAC,
author = "G. P. Tsironis and A. Ciudad and J. M. Sancho",
title = "Electrostatic analysis of charge interactions in
proteins",
journal = j-IJQC,
volume = "110",
number = "1",
pages = "233--241",
month = jan,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22123",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 May 2009",
}
@Article{Voychuk:2010:MFP,
author = "Sergei I. Voychuk and Elena N. Gromozova and Mikhail
G. Sadovskiy",
title = "The model of fungal population dynamics affected by
nystatin",
journal = j-IJQC,
volume = "110",
number = "1",
pages = "242--251",
month = jan,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22050",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 May 2009",
}
@Article{Widom:2010:BBB,
author = "Allan Widom and Yogendra Srivastava and Vincenzo
Valenzi",
title = "The biophysical basis of {Benveniste} experiments:
{Entropy}, structure, and information in water",
journal = j-IJQC,
volume = "110",
number = "1",
pages = "252--256",
month = jan,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22140",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 May 2009",
}
@Article{Yakubovich:2010:CCP,
author = "Alexander V. Yakubovich and Andrey V. Solov'yov and
Walter Greiner",
title = "Conformational changes in polypeptides and proteins",
journal = j-IJQC,
volume = "110",
number = "1",
pages = "257--269",
month = jan,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22268",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Jun 2009",
}
@Article{Yakushevich:2010:NDD,
author = "L. V. Yakushevich",
title = "Nonlinear dynamics of {DNA}: {Velocity} of the kinks
activated in homogeneous polynucleotide chains",
journal = j-IJQC,
volume = "110",
number = "1",
pages = "270--275",
month = jan,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22079",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 May 2009",
}
@Article{Lagana:2010:I,
author = "Antonio Lagan{\`a} and Antonino Polimeno",
title = "Introduction",
journal = j-IJQC,
volume = "110",
number = "2",
pages = "277--277",
month = feb,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22378",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 Aug 2009",
}
@Article{Thirumuruganandham:2010:LFV,
author = "Saravana Prakash Thirumuruganandham and Herbert M.
Urbassek",
title = "Low-frequency vibrational modes in blue opsin: a
computational study",
journal = j-IJQC,
volume = "110",
number = "2",
pages = "278--283",
month = feb,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21908",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 Nov 2008",
}
@Article{Rodrigues:2010:PBI,
author = "Pedro C. R. Rodrigues and Fernando M. S. Silva
Fernandes",
title = "Phase behavior of ionic clusters down to nanoscale.
a review of recent work",
journal = j-IJQC,
volume = "110",
number = "2",
pages = "284--292",
month = feb,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22263",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 May 2009",
}
@Article{Fartaria:2010:MAS,
author = "Rui P. S. Fartaria and Filomena F. M. Freitas and
Fernando M. S. Silva Fernandes",
title = "Models for the adsorption and self-assembly of ethanol
and 1-decanethiol on {Au(111)} surfaces. {A}
comparative study by computer simulation",
journal = j-IJQC,
volume = "110",
number = "2",
pages = "293--306",
month = feb,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22254",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Jun 2009",
}
@Article{deOliveira:2010:DBB,
author = "Boaz Galdino de Oliveira and Mozart Neves Ramos",
title = "Dihydrogen bonds and blue-shifting hydrogen bonds: a
theoretical study of {AH\dottedbond{}HCF$_3$} and
{TH$_2$\dottedbond{}HCF$_3$} model systems with {A} =
{Li} or {Na} and {T} = {Be} or {Mg}",
journal = j-IJQC,
volume = "110",
number = "2",
pages = "307--316",
month = feb,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21995",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Jun 2009",
}
@Article{Siegbahn:2010:BDU,
author = "Per E. M. Siegbahn and Margareta R. A. Blomberg",
title = "Bond-dissociation using hybrid {DFT}",
journal = j-IJQC,
volume = "110",
number = "2",
pages = "317--322",
month = feb,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22204",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 Oct 2009",
}
@Article{Casasnovas:2010:SCQ,
author = "Rodrigo Casasnovas and Juan Frau and Joaqu{\'\i}n
Ortega-Castro and Antoni Salv{\`a} and Josefa Donoso
and Francisco Mu{\~n}oz",
title = "Simplification of the {CBS-QB3} method for predicting
gas-phase deprotonation free energies",
journal = j-IJQC,
volume = "110",
number = "2",
pages = "323--330",
month = feb,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22170",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Jun 2009",
}
@Article{Domingo:2010:SCF,
author = "Alex Domingo and Maria {\`A}ngels Carvajal and Coen de
Graaf",
title = "Spin crossover in {Fe(II)} complexes: an ab initio
study of ligand $\sigma$-donation",
journal = j-IJQC,
volume = "110",
number = "2",
pages = "331--337",
month = feb,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22105",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 May 2009",
}
@Article{Meyer:2010:MIE,
author = "A. Meyer and F. Pascale and C. M. Zicovich-Wilson and
R. Dovesi",
title = "Magnetic interactions and electronic structure of
uvarovite and andradite garnets. {An} ab initio
all-electron simulation with the {CRYSTAL06} program",
journal = j-IJQC,
volume = "110",
number = "2",
pages = "338--351",
month = feb,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22302",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Aug 2009",
}
@Article{Zazza:2010:CHP,
author = "Costantino Zazza and Nico Sanna and Simone Tatoli and
Massimiliano Aschi and Amedeo Palma",
title = "Compound {I} in horseradish peroxidase enzyme:
{Magnetic} state assessment by quadratric configuration
interaction calculations",
journal = j-IJQC,
volume = "110",
number = "2",
pages = "352--357",
month = feb,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22267",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Jun 2009",
}
@Article{Rampino:2010:MBP,
author = "Sergio Rampino and Dimitris Skouteris and Antonio
Lagan{\`a}",
title = "Microscopic branching processes: {The O} + {O$_2$}
reaction and its relaxed potential representations",
journal = j-IJQC,
volume = "110",
number = "2",
pages = "358--367",
month = feb,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22199",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 May 2009",
}
@Article{Carlotto:2010:IEF,
author = "Silvia Carlotto and Camilla Ferrante and Antonino
Polimeno and Caterina Benzi and Vincenzo Barone",
title = "Interpretation of the emission fluorescence spectra of
two fluoroionophores: {DMABN-Crown4} and
{DMABN-Crown5}",
journal = j-IJQC,
volume = "110",
number = "2",
pages = "368--375",
month = feb,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22245",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Jun 2009",
}
@Article{Lanza:2010:TSL,
author = "Giuseppe Lanza",
title = "A theoretical study on the {LaF$_3$} molecule embedded
in argon matrix",
journal = j-IJQC,
volume = "110",
number = "2",
pages = "376--386",
month = feb,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22294",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 Aug 2009",
}
@Article{Zerbetto:2010:CON,
author = "Mirco Zerbetto and Antonino Polimeno and Eva
Meirovitch",
title = "{C}$^{++}$ {OPPS}, a new software for the
interpretation of protein dynamics from nuclear
magnetic resonance measurements",
journal = j-IJQC,
volume = "110",
number = "2",
pages = "387--405",
month = feb,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22289",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Aug 2009",
}
@Article{Demichelis:2010:PED,
author = "Raffaella Demichelis and Bartolomeo Civalleri and
Matteo Ferrabone and Roberto Dovesi",
title = "On the performance of eleven {DFT} functionals in the
description of the vibrational properties of
aluminosilicates",
journal = j-IJQC,
volume = "110",
number = "2",
pages = "406--415",
month = feb,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22301",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Jul 2009",
}
@Article{Valenzano:2010:IQM,
author = "L. Valenzano and F. Pascale and M. Ferrero and R.
Dovesi",
title = "Ab initio quantum-mechanical prediction of the {IR}
and {Raman} spectra of {Ca$_3$ Cr$_2$ Si$_3$ O$_{12}$
Uvarovite} garnet",
journal = j-IJQC,
volume = "110",
number = "2",
pages = "416--421",
month = feb,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22285",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 May 2009",
}
@Article{Faginas-Lago:2010:DCR,
author = "Noelia Faginas-Lago and Alessandro Costantini and
Ferm{\'\i}n Huarte-Larra{\~n}aga",
title = "Direct calculation of the rate coefficients on the
grid: {Exact} quantum versus semiclassical results for
{N} + {N$_2$}",
journal = j-IJQC,
volume = "110",
number = "2",
pages = "422--431",
month = feb,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22273",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Jun 2009",
}
@Article{Latino:2010:APE,
author = "Diogo A. R. S. Latino and Rui P. S. Fartaria and
Filomena F. M. Freitas and Jo{\~a}o Aires-De-Sousa and
Fernando M. S. Silva Fernandes",
title = "Approach to potential energy surfaces by neural
networks. {A} review of recent work",
journal = j-IJQC,
volume = "110",
number = "2",
pages = "432--445",
month = feb,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22198",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Jun 2009",
}
@Article{Lagana:2010:PMV,
author = "Antonio Lagan{\`a} and Osvaldo Gervasi",
title = "A priori molecular virtual reality on {EGEE} grid",
journal = j-IJQC,
volume = "110",
number = "2",
pages = "446--453",
month = feb,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22260",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Jun 2009",
}
@Article{Tchougreeff:2010:CAE,
author = "A. L. Tchougr{\'e}eff and J. G. {\'A}ngy{\'a}n",
title = "Classes of admissible exchange-correlation density
functionals for pure spin and angular momentum states",
journal = j-IJQC,
volume = "110",
number = "2",
pages = "454--475",
month = feb,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22201",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Jun 2009",
}
@Article{Santoro:2010:CAS,
author = "Fabrizio Santoro and Vincenzo Barone",
title = "Computational approach to the study of the lineshape
of absorption and electronic circular dichroism
spectra",
journal = j-IJQC,
volume = "110",
number = "2",
pages = "476--486",
month = feb,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22197",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Jun 2009",
}
@Article{Russo:2010:PPC,
author = "Nino Russo and Vincenzo Aquilanti",
title = "Preface: {Papers} collected on the occasion of the
34th {Congress} of {Chemists} of {Latin Expression
(XXXIV CHITEL)}",
journal = j-IJQC,
volume = "110",
number = "3",
pages = "487--488",
day = "5",
month = mar,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22370",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Aug 2009",
}
@Article{Junqueira:2010:TSN,
author = "G. M. A. Junqueira and M. S. Faria and A. M. {Da
Silva, Jr.} and H. F. {Dos Santos}",
title = "Theoretical study of nonlinear optical properties of
oxocarbon derivatives",
journal = j-IJQC,
volume = "110",
number = "3",
pages = "489--497",
day = "5",
month = mar,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22088",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Oct 2009",
}
@Article{Hammoutene:2010:ESP,
author = "D. Hammout{\`e}ne and M. Hochlaf and I. Ciofini and C.
Adamo",
title = "Electronic spectrum of 2-pyridone$^+$: {Ab} initio and
time-dependent density functional calculations",
journal = j-IJQC,
volume = "110",
number = "3",
pages = "498--504",
day = "5",
month = mar,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22038",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Jun 2009",
}
@Article{Velasco:2010:TSR,
author = "A. M. Velasco and C. Lav{\'\i}n and I. Martin and M.
V. Vega and J. Pitarch-Ruiz and J.
S{\'a}nchez-Mar{\'\i}n",
title = "A theoretical study of the rotational structure of the
$\epsilon$(0,0) band of {NO}",
journal = j-IJQC,
volume = "110",
number = "3",
pages = "505--512",
day = "5",
month = mar,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22121",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Jun 2009",
}
@Article{Dumont:2010:EER,
author = "{\'E}lise Dumont and Pierre-Fran{\c{c}}ois Loos and
Ad{\`e}le D. Laurent and Xavier Assfeld",
title = "Electronic effects and ring strain influences on the
electron uptake by selenium-containing bonds",
journal = j-IJQC,
volume = "110",
number = "3",
pages = "513--523",
day = "5",
month = mar,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22072",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Jun 2009",
}
@Article{Uribe:2010:NCH,
author = "Emilbus A. Uribe and Martha C. Daza and Jos{\'e} L.
Villaveces and Silvia A. Delgado",
title = "On the nature of copper--hydrogen bonding: {AIM} and
{NBO} analysis of {CuH$_n$} $(1 \leq n \leq 6)$
complexes",
journal = j-IJQC,
volume = "110",
number = "3",
pages = "524--531",
day = "5",
month = mar,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22164",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Jun 2009",
}
@Article{Contreras:2010:NSS,
author = "R. H. Contreras and R. Suard{\'\i}az and C. P{\'e}rez
and R. Crespo-Otero and J. {San Fabi{\'a}n} and J. M.
Garc{\'\i}a de la Vega",
title = "{NMR} spin--spin coupling constants and
hyperconjugative interactions",
journal = j-IJQC,
volume = "110",
number = "3",
pages = "532--539",
day = "5",
month = mar,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22136",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Jun 2009",
}
@Article{Tognetti:2010:CMQ,
author = "Vincent Tognetti and Guillaume Fayet and Carlo Adamo",
title = "Can molecular quantum descriptors predict the butene
selectivity in {nickel(II)} catalyzed ethylene
dimerization? {A QSPR} study",
journal = j-IJQC,
volume = "110",
number = "3",
pages = "540--548",
day = "5",
month = mar,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22037",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Jun 2009",
}
@Article{Garrido:2010:IOV,
author = "Juan de Dios Garrido and Marco Antonio Chaer
Nascimento and Maikel Yusat Ballester",
title = "Influence of oxygen vibrational excitation on {HS} +
{O$_2$} reactive collisions",
journal = j-IJQC,
volume = "110",
number = "3",
pages = "549--557",
day = "5",
month = mar,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22135",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Jun 2009",
}
@Article{Barone:2010:CCA,
author = "Giampaolo Barone and Dario Duca and Francesco Ferrante
and Gianfranco La Manna",
title = "{CASSCF}\slash {CASPT2} analysis of the fragmentation
of {H$_2$} on a {Pd$_4$} cluster",
journal = j-IJQC,
volume = "110",
number = "3",
pages = "558--562",
day = "5",
month = mar,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22119",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Jun 2009",
}
@Article{Torrens:2010:CNS,
author = "Francisco Torrens and Gloria Castellano",
title = "Cluster nature of the solvent features of single-wall
carbon nanohorns",
journal = j-IJQC,
volume = "110",
number = "3",
pages = "563--570",
day = "5",
month = mar,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22054",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Jun 2009",
}
@Article{Braida:2010:ESE,
author = "Beno{\^\i}t Bra{\"\i}da and Philippe C. Hiberty",
title = "Explicit solvation effects on the conventional
resonance model for protonated imine, carbonyl, and
thiocarbonyl compounds",
journal = j-IJQC,
volume = "110",
number = "3",
pages = "571--577",
day = "5",
month = mar,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22095",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Jun 2009",
}
@Article{Carbonniere:2010:TIT,
author = "Philippe Carbonniere and Claude Pouchan",
title = "Time-independent and time-dependent methods for the
calculation of the vibrational spectra: {H$_2$ CN} as
example",
journal = j-IJQC,
volume = "110",
number = "3",
pages = "578--585",
day = "5",
month = mar,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22107",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Jun 2009",
}
@Article{Perez-Badell:2010:MMH,
author = "Yoana P{\'e}rez-Badell and Luis A. Montero",
title = "Multiple minima hypersurfaces studies of
aluminosilicate hydration",
journal = j-IJQC,
volume = "110",
number = "3",
pages = "586--594",
day = "5",
month = mar,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22292",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Aug 2009",
}
@Article{Mammino:2010:CSC,
author = "Liliana Mammino and Mwadham M. Kabanda",
title = "A computational study of the carboxylic acid of
phloroglucinol in vacuo and in water solution",
journal = j-IJQC,
volume = "110",
number = "3",
pages = "595--623",
day = "5",
month = mar,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22262",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Sep 2009",
}
@Article{Improta:2010:TDT,
author = "Roberto Improta and Alessandro Lami and Vincenzo
Barone and Fabrizio Santoro",
title = "Time-dependent and time-independent approaches for the
computation of absorption spectra of {Uracil}
derivatives in solution",
journal = j-IJQC,
volume = "110",
number = "3",
pages = "624--636",
day = "5",
month = mar,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22180",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 Aug 2009",
}
@Article{Puzzarini:2010:BCM,
author = "Cristina Puzzarini and Vincenzo Barone",
title = "Benchmark calculations for molecules in the gas phase:
{State}-of-the-art coupled-cluster computations",
journal = j-IJQC,
volume = "110",
number = "3",
pages = "637--655",
day = "5",
month = mar,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22132",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Jul 2009",
}
@Article{Minicozzi:2010:CIP,
author = "V. Minicozzi and S. Morante",
title = "Is {Cu} involved in prion oligopeptide stability?
{Experiments} and numerical simulations",
journal = j-IJQC,
volume = "110",
number = "3",
pages = "656--680",
day = "5",
month = mar,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22184",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Jun 2009",
}
@Article{Poltev:2010:CSM,
author = "V. I. Poltev and E. Rodr{\'\i}guez and T. I. Grokhlina
and A. Deriabina and E. Gonzalez",
title = "Computational study of the molecular mechanisms of
caffeine action: {Caffeine} complexes with adenosine
receptors",
journal = j-IJQC,
volume = "110",
number = "3",
pages = "681--688",
day = "5",
month = mar,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22106",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Jun 2009",
}
@Article{Gonzalez:2010:NQE,
author = "Sergio A. Gonz{\'a}lez and Andr{\'e}s Reyes",
title = "Nuclear quantum effects on the {He$_2$ H$^+$} complex
with the nuclear molecular orbital approach",
journal = j-IJQC,
volume = "110",
number = "3",
pages = "689--696",
day = "5",
month = mar,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22118",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Jun 2009",
}
@Article{Iuga:2010:SRA,
author = "Cristina Iuga and Sim{\'o}n Olgu{\'\i}n Uribe and Luis
D. Miranda and Annik Vivier-Bunge",
title = "Selectivity in radical alkylation of substituted
pyrroles",
journal = j-IJQC,
volume = "110",
number = "3",
pages = "697--705",
day = "5",
month = mar,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22178",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Jul 2009",
}
@Article{Flores-Moreno:2010:TAN,
author = "R. Flores-Moreno and J. Melin and O. Dolgounitcheva
and V. G. Zakrzewski and J. V. Ortiz",
title = "Three approximations to the nonlocal and
energy-dependent correlation potential in electron
propagator theory",
journal = j-IJQC,
volume = "110",
number = "3",
pages = "706--715",
day = "5",
month = mar,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22131",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Jun 2009",
}
@Article{Roncaratti:2010:WHE,
author = "Luiz F. Roncaratti and Vincenzo Aquilanti",
title = "{Whittaker--Hill} equation, {Ince} polynomials, and
molecular torsional modes",
journal = j-IJQC,
volume = "110",
number = "3",
pages = "716--730",
day = "5",
month = mar,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22255",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Aug 2009",
}
@Article{Ragni:2010:ECA,
author = "Mirco Ragni and Ana Carla Peixoto Bitencourt and
Cristiane {Da S. Ferreira} and Vincenzo Aquilanti and
Roger W. Anderson and Robert G. Littlejohn",
title = "Exact computation and asymptotic approximations of
$6j$ symbols: {Illustration} of their semiclassical
limits",
journal = j-IJQC,
volume = "110",
number = "3",
pages = "731--742",
day = "5",
month = mar,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22117",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Jun 2009",
}
@Article{Ruette:2010:MAS,
author = "Fernando Ruette and Morella S{\'a}nchez and Olga
Castellano and Humberto Sosc{\'u}n",
title = "Methodologies to analyze surface bonding properties
using parametric and density functional methods",
journal = j-IJQC,
volume = "110",
number = "3",
pages = "743--754",
day = "5",
month = mar,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22183",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Jun 2009",
}
@Article{Sanchez:2010:IQP,
author = "M. S{\'a}nchez and M. Oldenhof and J. A. Freitez and
K. C. Mundim and F. Ruette",
title = "An improvement of quantum parametric methods by using
{SGSA} parameterization technique and new elementary
parametric functionals",
journal = j-IJQC,
volume = "110",
number = "3",
pages = "755--764",
day = "5",
month = mar,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22247",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 Aug 2009",
}
@Article{Alagona:2010:DWR,
author = "Giuliano Alagona and Caterina Ghio",
title = "Dependence of the {Wittig} reaction mechanism on the
environment and on the substituents at the aldehyde
group and at the phosphonium ylide",
journal = j-IJQC,
volume = "110",
number = "3",
pages = "765--776",
day = "5",
month = mar,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22207",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Apr 2009",
}
@Article{Barreto:2010:RSI,
author = "Patr{\'\i}cia R. P. Barreto and F. Palazzetti and G.
Grossi and A. Lombardi and G. S. Maciel and A. F. A.
Vilela",
title = "Range and strength of intermolecular forces for {van
der Waals} complexes of the type {H$_2$X$_n$-Rg}, with
{X $=$ O, S} and $n = 1, 2$",
journal = j-IJQC,
volume = "110",
number = "3",
pages = "777--786",
day = "5",
month = mar,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22127",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Jun 2009",
}
@Article{Korek:2010:TCL,
author = "M. Korek and S. Hammoud and T. Harb",
title = "Theoretical calculation of the low laying electronic
states of the molecular ion {RbH$^+$}",
journal = j-IJQC,
volume = "110",
number = "4",
pages = "787--797",
day = "15",
month = mar,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22001",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Jul 2009",
}
@Article{Samanta:2010:OPW,
author = "Kousik Samanta and Danny L. Yeager",
title = "Obtaining positions and widths of scattering
resonances from a complex multiconfigurational
self-consistent field state using the {M$_1$} method",
journal = j-IJQC,
volume = "110",
number = "4",
pages = "798--812",
day = "15",
month = mar,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22047",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Jun 2009",
}
@Article{Liu:2010:CSC,
author = "Min-Hsien Liu and Ken-Fa Cheng and Cheng Chen and
Yaw-Sun Hong",
title = "Computational study on the comparative synthesis of
energetic {FOX}-7 derivatives",
journal = j-IJQC,
volume = "110",
number = "4",
pages = "813--820",
day = "15",
month = mar,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22020",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Apr 2009",
}
@Article{Raissi:2010:IHBa,
author = "H. Raissi and A. F. Jalbout and M. Yoosefian and
Mustapha Fazli and A. Nowroozi and M. Shahinin and A.
{De Leon}",
title = "Intramolecular hydrogen bonding in structural
conformers of 2-amino methylene malonaldehyde: {AIM}
and {NBO} studies",
journal = j-IJQC,
volume = "110",
number = "4",
pages = "821--830",
day = "15",
month = mar,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21795",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 Feb 2009",
}
@Article{Jalbout:2010:ESA,
author = "Abraham F. Jalbout",
title = "Endo[metallo] {SWNT}-amino acid interactions: a
theoretical study",
journal = j-IJQC,
volume = "110",
number = "4",
pages = "831--837",
day = "15",
month = mar,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21818",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Jul 2009",
}
@Article{Melendez:2010:TST,
author = "F. J. Melendez and Omar Urz{\'u}a and M. Judith
Percino and Victor M. Chapela",
title = "A theoretical study on three conformational structures
of 2,6-distyrylpyridine",
journal = j-IJQC,
volume = "110",
number = "4",
pages = "838--849",
day = "15",
month = mar,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22024",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Jul 2009",
}
@Article{Wang:2010:MRC,
author = "Fen Wang and Qingxi Meng and Ming Li",
title = "Mechanism of rhodium-catalyzed hydroacylation of
propylene using formaldehyde: a computational study",
journal = j-IJQC,
volume = "110",
number = "4",
pages = "850--859",
day = "15",
month = mar,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21992",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Feb 2009",
}
@Article{Xu:2010:QCT,
author = "Wen-Wu Xu and Xin-Guo Liu and Shi-Xia Luan and
Qing-Gang Zhang",
title = "Quasi-classical trajectory study on {He+H \slash D
\slash T} reactions",
journal = j-IJQC,
volume = "110",
number = "4",
pages = "860--864",
day = "15",
month = mar,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22052",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 Apr 2009",
}
@Article{Sun:2010:IMM,
author = "Shi-Ling Sun and Guo-Chun Yang and Chun-Sheng Qin and
Yong-Qing Qiu and Li-Kai Yan and Zhong-Min Su and
Rong-Shun Wang",
title = "The influence of {M{\ldots}M} attraction on nonlinear
optical properties of {(XMPH$_3$)$_2$ (X $=$ F, Cl; and
M = Au, Ag and Cu)}: a theoretical study",
journal = j-IJQC,
volume = "110",
number = "4",
pages = "865--873",
day = "15",
month = mar,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22003",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Feb 2009",
}
@Article{Monari:2010:HSS,
author = "Antonio Monari and Jose Pitarch-Ruiz and Gian Luigi
Bendazzoli and Stefano Evangelisti and Jose
Sanchez-Marin",
title = "High-spin states in tetrahedral {X$_4$} clusters {(X
$=$ H, Li, Na, K)}",
journal = j-IJQC,
volume = "110",
number = "4",
pages = "874--884",
day = "15",
month = mar,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21987",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Feb 2009",
}
@Article{Giro:2010:TAA,
author = "Ronaldo Giro and Liliana Y. A. Davila and Angelita M.
Machado and Marilia J. Caldas and Leni Akcelrud",
title = "Theoretical analysis of aggregation in block-copolymer
films: {The} optical signature",
journal = j-IJQC,
volume = "110",
number = "4",
pages = "885--892",
day = "15",
month = mar,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21979",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Feb 2009",
}
@Article{Raissi:2010:IHBb,
author = "H. Raissi and Abraham F. Jalbout and B. Abbasi and F.
Fazli and F. Farzad and E. Nadim and Aned de Leon",
title = "Intramolecular hydrogen bond in 3-imino-propenylamine
isomers: {AIM} and {NBO} studies",
journal = j-IJQC,
volume = "110",
number = "4",
pages = "893--901",
day = "15",
month = mar,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21955",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Feb 2009",
}
@Article{Luzanov:2010:EIE,
author = "A. V. Luzanov and O. A. Zhikol",
title = "Electron invariants and excited state structural
analysis for electronic transitions within {CIS},
{RPA}, and {TDDFT} models",
journal = j-IJQC,
volume = "110",
number = "4",
pages = "902--924",
day = "15",
month = mar,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22041",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 Mar 2009",
}
@Article{Gao:2010:EPW,
author = "Yang Gao and Xiaohong Shen and Haoping Zheng",
title = "Equivalent potential of water for electronic structure
of asparagine",
journal = j-IJQC,
volume = "110",
number = "4",
pages = "925--938",
day = "15",
month = mar,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22336",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 Oct 2009",
}
@Article{Mazilov:2010:MMG,
author = "Elisey Mazilov and Evgeniya Ogurtsova and Alexander
Shamov and Grigorii Khrapkovskii",
title = "The monomolecular mechanism of the gas-phase thermal
decomposition of primary {$N$}-nitramines",
journal = j-IJQC,
volume = "110",
number = "4",
pages = "939--945",
day = "15",
month = mar,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22036",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Jul 2009",
}
@Article{Soo:2010:ADC,
author = "Tsz-Yan Soo and Changyong Qin",
title = "Adsorption and dissociation of carbon trioxide on
{Ag(100)}",
journal = j-IJQC,
volume = "110",
number = "4",
pages = "946--952",
day = "15",
month = mar,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22035",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Jul 2009",
}
@Article{DeLeon:2010:AAI,
author = "Aned {De Leon} and Abraham F. Jalbout and Vladimir A.
Basiuk",
title = "[80]Fullerene--amino acid interactions: {Theoretical}
insights",
journal = j-IJQC,
volume = "110",
number = "4",
pages = "953--959",
day = "15",
month = mar,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21780",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Jul 2009",
}
@Article{Sabin:2010:BR,
author = "John R. Sabin and Frederick Gregory and Naja
Jeppesen",
title = "Book reviews",
journal = j-IJQC,
volume = "110",
number = "4",
pages = "960--961",
day = "15",
month = mar,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22053",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Jun 2009",
}
@Article{Mathar:2010:EMC,
author = "Richard J. Mathar",
title = "Erratum: {Mutual} conversion of three flavors of
{Gaussian} type orbitals",
journal = j-IJQC,
volume = "110",
number = "4",
pages = "962--962",
day = "15",
month = mar,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22353",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
note = "See \cite{Mathar:2002:MCT}.",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Jun 2009",
}
@Article{Frapiccini:2010:GMO,
author = "A. L. Frapiccini and J. M. Randazzo and G. Gasaneo and
F. D. Colavecchia",
title = "A general method to obtain {Sturmian} functions for
continuum and bound state problems with {Coulomb}
interactions",
journal = j-IJQC,
volume = "110",
number = "5",
pages = "963--974",
month = apr,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22029",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Jul 2009",
}
@Article{Cao:2010:GRD,
author = "Zhi Cao and Renfa Li and Weiyang Chen",
title = "A {3D} graphical representation of {DNA} sequence
based on numerical coding method",
journal = j-IJQC,
volume = "110",
number = "5",
pages = "975--980",
month = apr,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22081",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Apr 2009",
}
@Article{Ezziane:2010:QCM,
author = "Zoheir Ezziane",
title = "Quantum computing measurement and intelligence",
journal = j-IJQC,
volume = "110",
number = "5",
pages = "981--992",
month = apr,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22056",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Jun 2009",
}
@Article{Kar:2010:CDW,
author = "Sabyasachi Kar and Y. K. Ho",
title = "Calculations of {D}-wave bound states and resonance
states of the screened helium atom using correlated
exponential wave functions",
journal = j-IJQC,
volume = "110",
number = "5",
pages = "993--1002",
month = apr,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22074",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Apr 2009",
}
@Article{Ebenso:2010:QCS,
author = "Eno E. Ebenso and Taner Arslan and Fatma Kandemirli
and Necmettin Caner and Ian Love",
title = "Quantum chemical studies of some rhodanine azosulpha
drugs as corrosion inhibitors for mild steel in acidic
medium",
journal = j-IJQC,
volume = "110",
number = "5",
pages = "1003--1018",
month = apr,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22249",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Aug 2009",
}
@Article{Ruangpornvisuti:2010:DID,
author = "Vithaya Ruangpornvisuti",
title = "A {DFT} investigation of dissociation of nitrous acid,
transformation of its monomeric isomers, their dimeric
isomers, and dimerization",
journal = j-IJQC,
volume = "110",
number = "5",
pages = "1019--1029",
month = apr,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22146",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Jul 2009",
}
@Article{Hamade:2010:TES,
author = "Y. Hamade and F. Taher and Y. Monteil",
title = "Theoretical electronic studies of aluminum monobromide
and aluminum monoiodide",
journal = j-IJQC,
volume = "110",
number = "5",
pages = "1030--1040",
month = apr,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22145",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Jul 2009",
}
@Article{Fellah:2010:DFS,
author = "Mehmet Ferdi Fellah and Isik Onal",
title = "A density functional study of
1,1,5-tris(4-dimethylaminophenyl)-3-methyl-divinylene",
journal = j-IJQC,
volume = "110",
number = "5",
pages = "1041--1047",
month = apr,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22087",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Apr 2009",
}
@Article{Ferreira:2010:BSD,
author = "Dalva E. C. Ferreira and Wagner B. {De Almeida} and
Ademir Neves and Willian R. Rocha",
title = "Broken symmetry density functional study of a
mixed-valence unsymmetrical dinuclear iron complex",
journal = j-IJQC,
volume = "110",
number = "5",
pages = "1048--1055",
month = apr,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22086",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Jul 2009",
}
@Article{Wei:2010:TSM,
author = "Xiaofeng Wei and Dongju Zhang and Changqiao Zhang and
Chengbu Liu",
title = "Theoretical study of the {Michael} addition of
acetylacetone to methyl vinyl ketone catalyzed by the
ionic liquid 1-butyl-3-methylimidazolium hydroxide",
journal = j-IJQC,
volume = "110",
number = "5",
pages = "1056--1062",
month = apr,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22028",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Jun 2009",
}
@Article{Nikolaev:2010:MIE,
author = "Alexander V. Nikolaev and Bart Verberck and Galina V.
Ionova",
title = "Molecular interaction energies and optimal
configuration of a cubane dimer",
journal = j-IJQC,
volume = "110",
number = "5",
pages = "1063--1069",
month = apr,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22073",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Apr 2009",
}
@Article{Antunes:2010:DPT,
author = "Adoniel W. S. Antunes and Wiliam {Ferreira Da Cunha}
and Geraldo {Magela E Silva} and Jo{\~a}o B. L. Martins
and Ricardo Gargano",
title = "Dynamical properties and thermal rate coefficients for
the {Na} + {HF} reaction using genetic algorithm",
journal = j-IJQC,
volume = "110",
number = "5",
pages = "1070--1079",
month = apr,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22152",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Jul 2009",
}
@Article{Sun:2010:OEH,
author = "Lili Sun and Yingfei Chang and Shuwei Tang and
Rongshun Wang",
title = "Orientation of endohedral {H$_2$}, {CO}, and {LiH}
inside heptagon-containing {C$_{58}$} and {C$_{58}$
H$_{18}$}",
journal = j-IJQC,
volume = "110",
number = "5",
pages = "1080--1085",
month = apr,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22070",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Jul 2009",
}
@Article{Yamaguchi:2010:VCA,
author = "Wataru Yamaguchi",
title = "$\delta$ and $\sigma$ vs. $\pi$ conflicting aromatic
pentagonal ring of tungsten with a planar
pentacoordinate carbon at the ring center",
journal = j-IJQC,
volume = "110",
number = "5",
pages = "1086--1091",
month = apr,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22094",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Jul 2009",
}
@Article{Chaudhari:2010:HBI,
author = "Ajay Chaudhari",
title = "Hydrogen bonding interaction between 1,4-dioxane and
water",
journal = j-IJQC,
volume = "110",
number = "5",
pages = "1092--1099",
month = apr,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22143",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Jul 2009",
}
@Article{Conradie:2010:BTC,
author = "Jeanet Conradie",
title = "Bonding in titanocenyl complexes containing
{O,O$^\prime$-cyclic} ligands",
journal = j-IJQC,
volume = "110",
number = "5",
pages = "1100--1107",
month = apr,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22142",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Apr 2009",
}
@Article{Zhuo:2010:HLC,
author = "Lin Zhuo and Feng Chen and Bing Cong Gou",
title = "High-lying core-excited quartet states in {Li}-like
{N$^{4+}$} and {F$^{6+}$} ions",
journal = j-IJQC,
volume = "110",
number = "5",
pages = "1108--1116",
month = apr,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22470",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 Nov 2009",
}
@Article{Larsson:2010:SCD,
author = "Sven Larsson",
title = "Superconductivity in cuprates: {Details} of electron
phonon coupling",
journal = j-IJQC,
volume = "110",
number = "5",
pages = "1117--1126",
month = apr,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22125",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Jul 2009",
}
@Article{Mang:2010:TDL,
author = "Chaoyong Mang and Caiping Liu and Kechen Wu",
title = "Theoretical determination of lowest structures of
all-metal aromatic clusters {M$_4$L$_2$ (M $=$ Al, Ga,
In, Tl; L = Li, Na, K, Rb, Cs)}",
journal = j-IJQC,
volume = "110",
number = "5",
pages = "1127--1135",
month = apr,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22108",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Jul 2009",
}
@Article{Isaev:2010:EPP,
author = "Alexander Isaev and Tapas Kar and Steve Scheiner",
title = "Erratum: {Periodicity} in proton conduction along a
{H}-bonded chain. {Application} to biomolecules",
journal = j-IJQC,
volume = "110",
number = "5",
pages = "1136--1136",
month = apr,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22141",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
note = "See \cite{Isaev:2008:PPC}.",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Apr 2009",
}
@Article{Rico:2010:ATE,
author = "Jaime Fern{\'a}ndez Rico and Rafael L{\'o}pez and
Ignacio Ema and Guillermo Ram{\'\i}rez",
title = "Additivity and transferability of exchange energy",
journal = j-IJQC,
volume = "110",
number = "6",
pages = "1137--1141",
month = may,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22221",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Sep 2009",
}
@Article{Zhang:2010:TSI,
author = "Min Zhang and Yan Li and Ze-Sheng Li and Jia-Zhong
Sun",
title = "Theoretical study on the influence of ancillary ligand
on the spectroscopic properties and electronic
structures of phosphorescent {Pt(II)} complexes",
journal = j-IJQC,
volume = "110",
number = "6",
pages = "1142--1151",
month = may,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22185",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Jul 2009",
}
@Article{Bertin:2010:CTS,
author = "V. Bertin and R. Lopez-Rend{\'o}n and G. del Angel and
E. Poulain and R. Avil{\'e}s and V. Uc-Rosas",
title = "Comparative theoretical study of small {Rh$_n$}
nanoparticles $(2 \leq n \leq 8)$ using {DFT} methods",
journal = j-IJQC,
volume = "110",
number = "6",
pages = "1152--1164",
month = may,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22220",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Aug 2009",
}
@Article{Bhattacharyya:2010:SDC,
author = "I. Bhattacharyya and B. Mondal and N. C. Bera and A.
K. Das",
title = "Structure and dissociation of cyanogen halides {BrCN}
and {ICN}",
journal = j-IJQC,
volume = "110",
number = "6",
pages = "1165--1171",
month = may,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22163",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Jul 2009",
}
@Article{Ohta:2010:ILP,
author = "Katsuhisa Ohta and Toshikazu Sakai",
title = "Intuitive local picture for spin polarization of
chemical bonds",
journal = j-IJQC,
volume = "110",
number = "6",
pages = "1172--1187",
month = may,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22133",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "9 Jul 2009",
}
@Article{Nasertayoob:2010:RFQ,
author = "Payam Nasertayoob and Shant Shahbazian",
title = "Revisiting the foundations of the quantum theory of
atoms in molecules: {The} subsystem variational
procedure and the finite nuclear models",
journal = j-IJQC,
volume = "110",
number = "6",
pages = "1188--1196",
month = may,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22193",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Sep 2009",
}
@Article{Peng:2010:MHD,
author = "Xinyu Peng and Xueye Wang and Liming Liu and Yanling
Wang and Yuanqiang Tan",
title = "Mechanisms for {H$_2$ O} decomposition on the
{Si(111)-7} $\times$ 7 surface: {A DFT} cluster model
study",
journal = j-IJQC,
volume = "110",
number = "6",
pages = "1197--1205",
month = may,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22219",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Sep 2009",
}
@Article{Ghosh:2010:SEG,
author = "Dulal C. Ghosh and Nazmul Islam",
title = "Semiempirical evaluation of the global hardness of the
atoms of 103 elements of the periodic table using the
most probable radii as their size descriptors",
journal = j-IJQC,
volume = "110",
number = "6",
pages = "1206--1213",
month = may,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22202",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Jul 2009",
}
@Article{Zhao:2010:MGP,
author = "Xiao-Xia Zhao and Feng-Ling Liu",
title = "Mechanism for the gas-phase hydrogen fluoride-mediated
decomposition of peroxyacetyl nitrate {(PAN)} studied
by {DFT} method",
journal = j-IJQC,
volume = "110",
number = "6",
pages = "1214--1223",
month = may,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22224",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Sep 2009",
}
@Article{Hu:2010:TPA,
author = "Wen-Hui Hu and Kai-Jun Yuan and Yong-Chang Han and
Chuan-Cun Shu and Shu-Lin Cong",
title = "Three-peak {Autler--Townes} splitting in the
photoelectron spectrum of {Li$_2$} molecules caused by
femtosecond laser pulses",
journal = j-IJQC,
volume = "110",
number = "6",
pages = "1224--1234",
month = may,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22165",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "9 Jul 2009",
}
@Article{Xu:2010:PHE,
author = "Yu Xu and Fengjuan Zhao and Yan Zhang and Yulong Gu
and Tongxiang Liu and Jian Cui",
title = "Potential high-energy pentazolides:
{HB(N$_5$)$_3$M$_{1{\sim}2}$(N$_5$)$_3$BH (M $=$ Be,
Mg, Ca, Zn, and Cd)}",
journal = j-IJQC,
volume = "110",
number = "6",
pages = "1235--1244",
month = may,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22169",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 Oct 2009",
}
@Article{Xu:2010:CIH,
author = "Lin Xu and Jian-Wei Zou and Qing-Sen Yu and Peng
Sang",
title = "Computational insights into halogen bonding between {P
Cl} contact and several electron donors",
journal = j-IJQC,
volume = "110",
number = "6",
pages = "1245--1251",
month = may,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22228",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 Oct 2009",
}
@Article{Chen:2010:DSH,
author = "Jin Can Chen and Lan Mei Chen and Si Yan Liao and Kang
Cheng Zheng and Liang Nian Ji",
title = "A {DFT} study on the hydrolysis mechanism of
{NH}-tautomeric antitumors of
{[HL][trans-RuCl$_4$L(dmso-S)]}",
journal = j-IJQC,
volume = "110",
number = "6",
pages = "1252--1263",
month = may,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22179",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Jun 2009",
}
@Article{Yang:2010:HBR,
author = "Yong Yang and Ying Liu",
title = "Hydrogen bond of radicals: {Interaction} of {HNO} with
{HCO}, {HNO}, and {HOO}",
journal = j-IJQC,
volume = "110",
number = "6",
pages = "1264--1272",
month = may,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22190",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Sep 2009",
}
@Article{Lu:2010:TSM,
author = "Xiu Hui Lu and Wei Rong Wu and Xin Che and Jun Feng
Han and Le Yi Shi",
title = "Theoretical study of mechanism of cycloaddition
reaction between dimethylmethylene carbene and
formaldehyde",
journal = j-IJQC,
volume = "110",
number = "6",
pages = "1273--1278",
month = may,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22182",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Jun 2009",
}
@Article{Mendizabal:2010:TSA,
author = "Fernando Mendizabal",
title = "Theoretical study of {Au$_3$ (CH$_3$ N
COCH$_3$)$_3$}$_n$ $\cdot$
{2,4,7-trinitro-9-fluorenone} $(n = 1, 2)$ complexes",
journal = j-IJQC,
volume = "110",
number = "6",
pages = "1279--1286",
month = may,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22167",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Jul 2009",
}
@Article{Xu:2010:AIS,
author = "Shuhong Xu and Chunlei Wang and Yiping Cui",
title = "Aromaticity of ionic structures: {Investigation} and
application of {NICS} value and 4 n + 2 rule",
journal = j-IJQC,
volume = "110",
number = "6",
pages = "1287--1294",
month = may,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22222",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Jul 2009",
}
@Article{Pacureanu:2010:DPP,
author = "Liliana Pacureanu and Zeno Simon",
title = "{DFT} plus {PCM} calculation for pairing specificity
of {Watson--Crick}-type bases in aqueous solutions",
journal = j-IJQC,
volume = "110",
number = "6",
pages = "1295--1305",
month = may,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22216",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 Aug 2009",
}
@Article{Palacios:2010:KIR,
author = "Jos{\'e} Luis Palacios",
title = "On the {Kirchhoff} index of regular graphs",
journal = j-IJQC,
volume = "110",
number = "7",
pages = "1307--1309",
month = jun,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22232",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Sep 2009",
}
@Article{Ramasami:2010:SMI,
author = "K. Ramasami and M. Ramalingam and P. Venuvanalingam
and M. Jaccob",
title = "Singlet methylene insertion into polar {O\bond{}H} and
{N\bond{}H} bonds of water and ammonia --- {Ab} initio
and {DFT} study",
journal = j-IJQC,
volume = "110",
number = "7",
pages = "1310--1316",
month = jun,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22236",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Aug 2009",
}
@Article{Matamala:2010:DOD,
author = "Adelio R. Matamala and Cristian A. Salas and Jos{\'e}
F. Cari{\~n}ena",
title = "Degeneracy in one-dimensional quantum mechanics: a
case study",
journal = j-IJQC,
volume = "110",
number = "7",
pages = "1317--1321",
month = jun,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22225",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Jun 2009",
}
@Article{Bracken:2010:HSQ,
author = "Paul Bracken",
title = "{Hamiltonian} for the spin quantum {Hall} effect
solution and derivation based on an {${rm SU}(2)$}
gauge field",
journal = j-IJQC,
volume = "110",
number = "7",
pages = "1322--1326",
month = jun,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22326",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Jul 2009",
}
@Article{Gineityte:2010:TRR,
author = "Viktorija Gineityte",
title = "Terms representing the reorganization of bonding
within charge-bond order matrices of reacting
molecules",
journal = j-IJQC,
volume = "110",
number = "7",
pages = "1327--1343",
month = jun,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22237",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Oct 2009",
}
@Article{Tian:2010:TSMa,
author = "Chun Liang Tian and Hai Bin Yu and Xiu Hui Lu",
title = "Theoretical study of mechanism of forming a
silapolycyclic compound between methylenesilylene and
acetone",
journal = j-IJQC,
volume = "110",
number = "7",
pages = "1344--1353",
month = jun,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22261",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Jun 2009",
}
@Article{Sadlej-Sosnowska:2010:TED,
author = "N. Sadlej-Sosnowska",
title = "Transfer of electron density as a result of hydrogen
bond formation --- a case of charged complexes",
journal = j-IJQC,
volume = "110",
number = "7",
pages = "1354--1359",
month = jun,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22238",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Sep 2009",
}
@Article{Liu:2010:TSG,
author = "Anjie Liu and Dongling Wu and Dianzeng Jia and Lang
Liu",
title = "Theoretical studies on geometry, solvent effect, and
photochromic mechanism of two bis-heterocyclic
compounds containing pyrazolone ring",
journal = j-IJQC,
volume = "110",
number = "7",
pages = "1360--1367",
month = jun,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22280",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Sep 2009",
}
@Article{Wen:2010:GSE,
author = "Jun-Qing Wen and Zhen-Yi Jiang and Jun-Qian Li and
Li-Ke Cao and San-Yan Chu",
title = "Geometrical structures, electronic states, and
stability of {Ni$_n$ Al} clusters",
journal = j-IJQC,
volume = "110",
number = "7",
pages = "1368--1375",
month = jun,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22235",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Sep 2009",
}
@Article{Stevenson:2010:DCA,
author = "William H. {Stevenson III} and Michael J. McQuaid",
title = "Dissociation constants of 2-azidoethanamines in
aqueous solution",
journal = j-IJQC,
volume = "110",
number = "7",
pages = "1376--1393",
month = jun,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22231",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Sep 2009",
}
@Article{Chen:2010:TMS,
author = "Dezhan Chen and Qingli Wang and Honghong Zhang and
Shizhen Mi and Juliang Wang and Qiang Zeng and Guiqiu
Zhang",
title = "Theoretical mechanisms of the superoxide radical anion
catalyzed by the copper-zinc superoxide dismutase",
journal = j-IJQC,
volume = "110",
number = "7",
pages = "1394--1401",
month = jun,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22025",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Apr 2009",
}
@Article{DYachkov:2010:QCM,
author = "Pavel N. D'Yachkov and Nina V. Kharchevnikova and Zoya
I. Zholdakova and Nathalia Fjodorova and Mariana Novich
and Marian Vrachko",
title = "Quantum chemical metabolism-based simulation of
carcinogenic potency of benzene derivatives",
journal = j-IJQC,
volume = "110",
number = "7",
pages = "1402--1411",
month = jun,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22226",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Jul 2009",
}
@Article{Buck:2010:LTC,
author = "Henk M. Buck",
title = "A linear three-center four electron bonding identity
nucleophilic substitution at carbon, boron, and
phosphorus. {A} theoretical study in combination with
van't {Hoff} modeling",
journal = j-IJQC,
volume = "110",
number = "7",
pages = "1412--1424",
month = jun,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22252",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Jul 2009",
}
@Article{Ma:2010:IBR,
author = "Ke-Sheng Ma and Jin-Mao You and Zheng-Yu Zhou and
Chun-Fang Su and Xiang-Xiang Wang",
title = "Interaction between {RNA} segment (adenine-uracil) and
model of protein unit (formamide): a
density-functional theory study",
journal = j-IJQC,
volume = "110",
number = "7",
pages = "1425--1431",
month = jun,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22287",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Oct 2009",
}
@Article{Rey:2010:PDI,
author = "Nicol{\'a}s A. Rey and Ademir Neves and Wagner B. de
Almeida and H{\'e}lio F. {Dos Santos} and Luiz
Ant{\^o}nio S. Costa",
title = "A promiscuous {dicopper(II)} system promoting the
hydrolysis of bis(2,4-dinitrophenyl)phosphate:
{Gaining} mechanistic insight by means of structural
and spectroscopic {DFT} studies",
journal = j-IJQC,
volume = "110",
number = "7",
pages = "1432--1442",
month = jun,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22334",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Nov 2009",
}
@Article{Kutzelnigg:2010:PTS,
author = "Werner Kutzelnigg",
title = "The periodic table. {Its} story and its significance",
journal = j-IJQC,
volume = "110",
number = "7",
pages = "1443--1444",
month = jun,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22276",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 Aug 2009",
}
@Article{El-Gogary:2010:IAD,
author = "Tarek M. El-Gogary",
title = "Interaction of angelicin with {DNA}-bases {(III) DFT}
and ab initio second-order {Moeller--Plesset} study",
journal = j-IJQC,
volume = "110",
number = "8",
pages = "1445--1454",
month = jul,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22250",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:03 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 May 2009",
}
@Article{Schwarz:2010:SSP,
author = "W. H. Eugen Schwarz and Shu-Guang Wang",
title = "Some solved problems of the periodic system of
chemical elements",
journal = j-IJQC,
volume = "110",
number = "8",
pages = "1455--1465",
month = jul,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22277",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:03 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Sep 2009",
}
@Article{Sheka:2010:BSA,
author = "Elena F. Sheka and Leonid A. Chernozatonskii",
title = "Broken symmetry approach and chemical susceptibility
of carbon nanotubes",
journal = j-IJQC,
volume = "110",
number = "8",
pages = "1466--1480",
month = jul,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22286",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:03 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Oct 2009",
}
@Article{Shi:2010:SIH,
author = "De-Heng Shi and Jin-Ping Zhang and Jin-Feng Sun and
Hui Liu and Yu-Fang Liu and Zun-Lue Zhu and Zheng-He
Zhu",
title = "Spectroscopic investigations on the {HCl(X\,$^2\Pi$)}
ion using coupled-cluster theory in combination with
the correlation-consistent quintuple basis set
augmented with diffuse functions",
journal = j-IJQC,
volume = "110",
number = "8",
pages = "1481--1488",
month = jul,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22300",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:03 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Oct 2009",
}
@Article{Roohi:2010:GPH,
author = "Hossein Roohi and Ali-Reza Nowroozi and Fazlola
Eshghi",
title = "The gas phase hydrogen-bonded dimers of {HOCl}: a
high-level quantum chemical study",
journal = j-IJQC,
volume = "110",
number = "8",
pages = "1489--1499",
month = jul,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22284",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:03 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Oct 2009",
}
@Article{Jones:2010:BBO,
author = "Travis E. Jones and Mark E. Eberhart",
title = "The bond bundle in open systems",
journal = j-IJQC,
volume = "110",
number = "8",
pages = "1500--1505",
month = jul,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22270",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:03 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Oct 2009",
}
@Article{McDowell:2010:SMH,
author = "Sean A. C. McDowell and Ajit J. Thakkar",
title = "A simple model of hydrogen bonding with particular
application to trends in hydrogen-bonded dimers",
journal = j-IJQC,
volume = "110",
number = "8",
pages = "1506--1513",
month = jul,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22288",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:03 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Jun 2009",
}
@Article{Nazari:2010:SEH,
author = "Fariba Nazari and Zohreh Doroodi",
title = "The substitution effect on heavy versions of
cyclobutadiene",
journal = j-IJQC,
volume = "110",
number = "8",
pages = "1514--1528",
month = jul,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22271",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:03 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Aug 2009",
}
@Article{Dehesa:2010:ITD,
author = "J. S. Dehesa and S. L{\'o}pez-Rosa and A.
Mart{\'\i}nez-Finkelshtein and R. J. Y{\'a}{\~n}ez",
title = "Information theory of {D}-dimensional hydrogenic
systems: {Application} to circular and {Rydberg}
states",
journal = j-IJQC,
volume = "110",
number = "8",
pages = "1529--1548",
month = jul,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22244",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:03 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Oct 2009",
}
@Article{Zhang:2010:TSH,
author = "Xiaowen Zhang and Weihua Zhu and Heming Xiao",
title = "Theoretical studies on heats of formation, detonation
properties, and bond dissociation energies of
monofurazan derivatives",
journal = j-IJQC,
volume = "110",
number = "8",
pages = "1549--1558",
month = jul,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22283",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:03 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Jul 2009",
}
@Article{Zhang:2010:NNI,
author = "Yuexing Zhang and Dongdong Qi and Xue Cai and
Jianzhuang Jiang",
title = "Nature of the near-{IR} band in the electronic
absorption spectra of neutral bis(tetrapyrrole) rare
{earth(III)} complexes: {Time}-dependent density
functional theory calculations",
journal = j-IJQC,
volume = "110",
number = "8",
pages = "1559--1564",
month = jul,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22243",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:03 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Sep 2009",
}
@Article{Xiao-Hong:2010:NBO,
author = "Li Xiao-Hong and Tang Zheng-Xin and Zhang Xian-Zhou",
title = "Natural bond orbital analysis of some
{S}-nitrosothiols biological molecules",
journal = j-IJQC,
volume = "110",
number = "8",
pages = "1565--1572",
month = jul,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22295",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:03 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Oct 2009",
}
@Article{Tian:2010:AMM,
author = "Fu-Yang Tian and Yuan-Xu Wang",
title = "Adjusting magnetic moments of {Sc$_{13}$} and
{Y$_{13}$} clusters by doping different {X} atom {(X =
Na, Mg, Al, Si, P)}",
journal = j-IJQC,
volume = "110",
number = "8",
pages = "1573--1582",
month = jul,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22278",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:03 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Oct 2009",
}
@Article{Liu:2010:CTS,
author = "Peng Liu and Jianqiang Liu and Dongju Zhang and
Changqiao Zhang",
title = "A comparative theoretical study of the reactivities of
the {Al$^+$} and {Cu$^+$} ions toward methylamine and
dimethylamine",
journal = j-IJQC,
volume = "110",
number = "9",
pages = "1583--1593",
day = "5",
month = aug,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22314",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:03 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Oct 2009",
}
@Article{Wang:2010:KIL,
author = "Yan Wang and Wenwen Zhang",
title = "{Kirchhoff} index of linear pentagonal chains",
journal = j-IJQC,
volume = "110",
number = "9",
pages = "1594--1604",
day = "5",
month = aug,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22318",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:03 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Jul 2009",
}
@Article{Yang:2010:TSE,
author = "Bao-Zhu Yang and Xin Zhou and Tao Liu and Fu-Quan Bai
and Hong-Xing Zhang",
title = "Theoretical studies on the electronic structures and
spectroscopic properties of a series of novel {N C
N}-coordinating {Pt(II)} complexes",
journal = j-IJQC,
volume = "110",
number = "9",
pages = "1605--1614",
day = "5",
month = aug,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22313",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:03 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Oct 2009",
}
@Article{Stanek:2010:WFR,
author = "Jerzy Stanek",
title = "The {Wigner} function of the rotating {Kratzer}
oscillator mapped onto the {Morse} oscillator",
journal = j-IJQC,
volume = "110",
number = "9",
pages = "1615--1621",
day = "5",
month = aug,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22335",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:03 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Oct 2009",
}
@Article{Nunez-Zarur:2010:DFS,
author = "Francisco N{\'u}{\~n}ez-Zarur and Eduardo Arguello and
Ricardo Vivas-Reyes",
title = "Density functional study on electronic structures and
reactivity in methyl-substituted chelates used in
organic light-emitting diodes",
journal = j-IJQC,
volume = "110",
number = "9",
pages = "1622--1636",
day = "5",
month = aug,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22310",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:03 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Sep 2009",
}
@Article{Palacios:2010:BKI,
author = "Jos{\'e} Luis Palacios and Jos{\'e} Miguel Renom",
title = "Bounds for the {Kirchhoff} index of regular graphs via
the spectra of their random walks",
journal = j-IJQC,
volume = "110",
number = "9",
pages = "1637--1641",
day = "5",
month = aug,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22323",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:03 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Oct 2009",
}
@Article{Kar:2010:ESH,
author = "Rahul Kar and Sourav Pal",
title = "Effect of solvents having different dielectric
constants on reactivity: a conceptual {DFT}
approach",
journal = j-IJQC,
volume = "110",
number = "9",
pages = "1642--1647",
day = "5",
month = aug,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22333",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:03 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Oct 2009",
}
@Article{Qu:2010:SAC,
author = "Wenwen Qu and Hongwei Tan and Guangju Chen and
Ruozhuang Liu",
title = "The self-assembled of cyclic {D}, {L}-$\alpha$-peptide
systems: {Insights} into the structure and energetics",
journal = j-IJQC,
volume = "110",
number = "9",
pages = "1648--1659",
day = "5",
month = aug,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22308",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:03 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Oct 2009",
}
@Article{Shankar:2010:RMC,
author = "R. Shankar and P. Kolandaivel and K. Senthilkumar",
title = "Reaction mechanism of cysteine proteases model
compound {HSH} with diketone inhibitor {PhCOCOCH$_{3 -
n}$X$_n$, (X = F, Cl, $n = 0, 1, 2$)}",
journal = j-IJQC,
volume = "110",
number = "9",
pages = "1660--1674",
day = "5",
month = aug,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22332",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:03 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Oct 2009",
}
@Article{Tian:2010:TSMb,
author = "Chun Liang Tian and Yue Hua Xu and Xiu Hui Lu",
title = "Theoretical studies on the mechanism of formation of a
heteropolycyclic germanic compound between
dimethyl-germylidene and ethylene",
journal = j-IJQC,
volume = "110",
number = "9",
pages = "1675--1681",
day = "5",
month = aug,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22337",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:03 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Jun 2009",
}
@Article{Hu:2010:TSS,
author = "H. Z. Hu and S. Y. Ma",
title = "Theoretical study on the structures and aromaticity of
{N}-confused porphyrazine isomers",
journal = j-IJQC,
volume = "110",
number = "9",
pages = "1682--1690",
day = "5",
month = aug,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22293",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:03 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Oct 2009",
}
@Article{Wang:2010:TIS,
author = "Guixiang Wang and Xuedong Gong and Yan Liu and Heming
Xiao",
title = "A theoretical investigation on the structures,
densities, detonation properties, and pyrolysis
mechanism of the nitro derivatives of phenols",
journal = j-IJQC,
volume = "110",
number = "9",
pages = "1691--1701",
day = "5",
month = aug,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22306",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:03 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Oct 2009",
}
@Article{Amme:2010:CCP,
author = "Matthew J. Amme and Abul B. Kazi and Thomas R.
Cundari",
title = "Copper-catalyzed phosphinidene transfer to ethylene,
acetylene, and carbon monoxide: a computational
study",
journal = j-IJQC,
volume = "110",
number = "9",
pages = "1702--1711",
day = "5",
month = aug,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22297",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:03 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Oct 2009",
}
@Article{Kysel:2010:MDS,
author = "Ondrej Kysel and {\v{S}}imon Budz{\'a}k and Pavel Mach
and Miroslav Medve{\v{d}}",
title = "{MP2} and {DFT} study of {IR} spectra of
{TCNE}-methylsubstituted benzene complexes: {Is} charge
transfer important?",
journal = j-IJQC,
volume = "110",
number = "9",
pages = "1712--1728",
day = "5",
month = aug,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22321",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:03 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "9 Sep 2009",
}
@Article{Nakazato:2010:ACS,
author = "Daniel T. I. Nakazato and Eduardo L. {De S{\'a}} and
Roberto L. A. Haiduke",
title = "An atomic charge study of highly ionic diatomic
molecular systems",
journal = j-IJQC,
volume = "110",
number = "9",
pages = "1729--1737",
day = "5",
month = aug,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22296",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:03 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Oct 2009",
}
@Article{Angulo:2010:EIR,
author = "J. C. Angulo and S. L{\'o}pez-Rosa and J.
Antol{\'\i}n",
title = "Effect of the interelectronic repulsion on the
information content of position and momentum atomic
densities",
journal = j-IJQC,
volume = "110",
number = "9",
pages = "1738--1747",
day = "5",
month = aug,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22317",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:03 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Oct 2009",
}
@Article{Zhang:2010:FDS,
author = "Laibin Zhang and Hongming Wang and Meishan Wang and
Chuanlu Yang",
title = "Functionalization of diamond (001)-2 $\times$ 1
surface by cycloaddition of 1,3-cyclohexadiene: a
theoretical study",
journal = j-IJQC,
volume = "110",
number = "9",
pages = "1748--1755",
day = "5",
month = aug,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22311",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:03 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Oct 2009",
}
@Article{Lu:2010:TSE,
author = "Shen-Zhuang Lu",
title = "Theoretical study of electron transfer in
{uranyl(VI)--uranyl(V)} complexes in solution",
journal = j-IJQC,
volume = "110",
number = "9",
pages = "1756--1763",
day = "5",
month = aug,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22309",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:03 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Oct 2009",
}
@Article{Denis:2010:DCA,
author = "Pablo A. Denis and Federico Iribarne",
title = "The 1,3 dipolar cycloaddition of azomethine ylides to
graphene, single wall carbon nanotubes, and {C60}",
journal = j-IJQC,
volume = "110",
number = "9",
pages = "1764--1771",
day = "5",
month = aug,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22316",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:03 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 Oct 2009",
}
@Article{Li:2010:TSI,
author = "Da-Zhi Li and Shi-Guo Zhang and He Bian",
title = "Theoretical study of the inhibitive properties of a
group of benzimidazoles",
journal = j-IJQC,
volume = "110",
number = "9",
pages = "1772--1777",
day = "5",
month = aug,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22329",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:03 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Oct 2009",
}
@Article{Goncalves:2010:ESB,
author = "Rebeca D. Gon{\c{c}}alves and S{\'e}rgio Azevedo and
Fernando Moraes and M. Machado",
title = "Energetic stability of boron nitride nanostructures
doped with one carbon atom",
journal = j-IJQC,
volume = "110",
number = "9",
pages = "1778--1783",
day = "5",
month = aug,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22319",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:03 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Oct 2009",
}
@Article{Dogaru:2010:RMF,
author = "Daniela Dogaru and Stefan Motiu and Valentin Gogonea",
title = "Residue mutations in {[Fe Fe]-hydrogenase} impedes
{O$_2$} binding: {A QM\slash MM} investigation",
journal = j-IJQC,
volume = "110",
number = "9",
pages = "1784--1792",
day = "5",
month = aug,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22331",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:03 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Oct 2009",
}
@Article{Romanowski:2010:ALP,
author = "Zbigniew Romanowski",
title = "Application of {Lobatto} polynomials in atomic
physics",
journal = j-IJQC,
volume = "110",
number = "10",
pages = "1793--1802",
day = "15",
month = aug,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22357",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:03 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 Oct 2009",
}
@Article{Guseinov:2010:EOE,
author = "Israfil I. Guseinov and Ercan Sahin",
title = "Evaluation of one-electron molecular integrals over
complete orthonormal sets of {$\Psi^\alpha$}-{ETO}
using auxiliary functions",
journal = j-IJQC,
volume = "110",
number = "10",
pages = "1803--1808",
day = "15",
month = aug,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22369",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:03 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Nov 2009",
}
@Article{Chuvylkin:2010:GPN,
author = "Nikolai D. Chuvylkin and Evgenii A. Smolenskii and
Marina S. Molchanova and Nikolai S. Zefirov",
title = "Geometrical properties of nodal surfaces of
many-electron wave functions",
journal = j-IJQC,
volume = "110",
number = "10",
pages = "1809--1819",
day = "15",
month = aug,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22365",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:03 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Nov 2009",
}
@Article{Rodriguez:2010:GST,
author = "K. V. Rodriguez and L. U. Ancarani and G. Gasaneo and
D. M. Mitnik",
title = "Ground state for two-electron and electron-muon
three-body atomic systems",
journal = j-IJQC,
volume = "110",
number = "10",
pages = "1820--1832",
day = "15",
month = aug,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22356",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:03 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Nov 2009",
}
@Article{Riley:2010:ISC,
author = "Kevin E. Riley",
title = "Ab initio studies of the characteristics of hydrogen
bonds involving aromatically bound hydroxyl and amino
groups and the effects of aromatic fluorine
substitution on these interactions",
journal = j-IJQC,
volume = "110",
number = "10",
pages = "1833--1841",
day = "15",
month = aug,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22346",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:03 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Nov 2009",
}
@Article{Yuan:2010:QCT,
author = "Ming-Hu Yuan and Guo-Jun Zhao",
title = "Quasi-classical trajectory stereodynamics study of the
{Li $+$ HF($v = 0, j = 0$) $\rightarrow$ LiF $+$ H}
reaction",
journal = j-IJQC,
volume = "110",
number = "10",
pages = "1842--1847",
day = "15",
month = aug,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22374",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:03 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Nov 2009",
}
@Article{Kis:2010:ESB,
author = "Zolt{\'a}n Kis and Radu Silaghi-Dumitrescu",
title = "The electronic structure of biologically relevant
{Fe(0)} systems",
journal = j-IJQC,
volume = "110",
number = "10",
pages = "1848--1856",
day = "15",
month = aug,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22354",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:03 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Nov 2009",
}
@Article{Li:2010:TPH,
author = "Wen-Zuo Li and Jian-Bo Cheng and Qing-Zhong Li and
Bao-An Gong and Jia-Zhong Sun",
title = "Theoretical prediction on {HBeN$^-$} and {HNBe$^-$}
anions using multiconfiguration second-order
perturbation theory",
journal = j-IJQC,
volume = "110",
number = "10",
pages = "1857--1862",
day = "15",
month = aug,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22340",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:03 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Oct 2009",
}
@Article{Zhao:2010:TSS,
author = "Hai-Bo Zhao and Shi-Ling Sun and Yong-Qing Qiu and
Chun-Guang Liu and Zhong-Min Su",
title = "Theoretical study on second-order nonlinear optical
properties of spin crossover {Fe(III)}
phenolate-pyridyl {Schiff} base complexes",
journal = j-IJQC,
volume = "110",
number = "10",
pages = "1863--1870",
day = "15",
month = aug,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22373",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:03 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Nov 2009",
}
@Article{Ebrahimi:2010:OHI,
author = "A. Ebrahimi and S. M. Habibi Khorasani and R. S.
Neyband",
title = "The {O\dottedbond{}H} intramolecular hydrogen bond in
{4-X-2-hydroxybenzaldehydes}: {The} relationships
between geometrical parameters, estimated binding
energies, and {NMR} data",
journal = j-IJQC,
volume = "110",
number = "10",
pages = "1871--1879",
day = "15",
month = aug,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22339",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:03 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Oct 2009",
}
@Article{Zhang:2010:TSE,
author = "Xiang Zhang",
title = "Theoretical study on electronic structure of
{(CNC)Fe$_2$N$_2$} and its {N$_2$} elimination
mechanism",
journal = j-IJQC,
volume = "110",
number = "10",
pages = "1880--1889",
day = "15",
month = aug,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22382",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:03 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Nov 2009",
}
@Article{Berski:2010:QCT,
author = "S{\l}awomir Berski and Zdzis{\l}aw Latajka",
title = "Quantum chemical topology: {The} electronic structure
of the alkaline nitrites {MONO (M $=$ Li, Na, K)}
studied by means of topological analysis of the
electron localization function",
journal = j-IJQC,
volume = "110",
number = "10",
pages = "1890--1900",
day = "15",
month = aug,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22383",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:03 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Nov 2009",
}
@Article{Singh:2010:TFA,
author = "Raman K. Singh and J. V. Ortiz and Manoj K. Mishra",
title = "Tautomeric forms of adenine: {Vertical} ionization
energies and {Dyson} orbitals",
journal = j-IJQC,
volume = "110",
number = "10",
pages = "1901--1915",
day = "15",
month = aug,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22363",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:03 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Nov 2009",
}
@Article{Perger:2010:FPC,
author = "W. F. Perger",
title = "First-principles calculation of second-order elastic
constants and equations of state for lithium azide,
{LiN$_3$}, and lead azide, {Pb(N$_3$)$_2$}",
journal = j-IJQC,
volume = "110",
number = "10",
pages = "1916--1922",
day = "15",
month = aug,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22351",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:03 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Oct 2009",
}
@Article{Qian:2010:IIW,
author = "Ping Qian and Wei Song and Linan Lu and Zhongzhi
Yang",
title = "Ab initio investigation of water clusters {(H$_2$
O)$_n$} $(n = 2{\rm --}34)$",
journal = j-IJQC,
volume = "110",
number = "10",
pages = "1923--1937",
day = "15",
month = aug,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22341",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:03 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 Oct 2009",
}
@Article{Sheka:2010:CRM,
author = "Elena F. Sheka and Leonid A. Chernozatonskii",
title = "Chemical reactivity and magnetism of graphene",
journal = j-IJQC,
volume = "110",
number = "10",
pages = "1938--1946",
day = "15",
month = aug,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22362",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:03 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Nov 2009",
}
@Article{Kalamse:2010:QCS,
author = "Vijayanand Kalamse and Nitin Wadnerkar and Ajay
Chaudhari",
title = "Quantum chemical study of dissociation of {H$_2$} on
{C$_3$ H$_3$ V} organometallic compound",
journal = j-IJQC,
volume = "110",
number = "10",
pages = "1947--1952",
day = "15",
month = aug,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22355",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:03 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Oct 2009",
}
@Article{Wang:2010:NMM,
author = "Yin-Feng Wang and Wei Chen and Guang-Tao Yu and Zhi-Ru
Li and Chia-Chung Sun",
title = "Novel metal-[metal oxide]-nonmetal sandwich-like
superalkali compounds {Li$_3$OMC$_5$H$_5$ (M $=$ Be,
Mg, and Ca)}: {How} to increase the aromaticity of {Li}
ring?",
journal = j-IJQC,
volume = "110",
number = "10",
pages = "1953--1963",
day = "15",
month = aug,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22349",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:03 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Nov 2009",
}
@Article{Wang:2010:NAM,
author = "Huiling Wang and Yusen Zhang",
title = "A new approach to molecular phylogeny of {H5N1} avian
influenza viruses in {Asia}",
journal = j-IJQC,
volume = "110",
number = "10",
pages = "1964--1971",
day = "15",
month = aug,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22359",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:03 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Oct 2009",
}
@Article{Roohi:2010:IBN,
author = "Hossein Roohi and Alireza Nowroozi and Sadegh Bavafa
and Fahemeh Akbary and Fazlola Eshghi",
title = "Interaction between {NH$_2$ NO} and {H$_2$ O$_2$}: a
quantum chemistry study",
journal = j-IJQC,
volume = "110",
number = "10",
pages = "1972--1981",
day = "15",
month = aug,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22364",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:03 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Nov 2009",
}
@Article{Niu:2010:TIS,
author = "Yuzhong Niu and Shengyu Feng and Yunqiao Ding and
Rongjun Qu and Dengxu Wang and Jianjun Han",
title = "Theoretical investigation on sulfur-containing
chelating resin-divalent metal complexes",
journal = j-IJQC,
volume = "110",
number = "10",
pages = "1982--1993",
day = "15",
month = aug,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22366",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:03 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Nov 2009",
}
@Article{Nagaraju:2010:CSF,
author = "M. Nagaraju and G. Narahari Sastry",
title = "Comparative study on formamide--water complex",
journal = j-IJQC,
volume = "110",
number = "10",
pages = "1994--2003",
day = "15",
month = aug,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22368",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:03 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Nov 2009",
}
@Article{Karwowski:2010:EIP,
author = "Jacek Karwowski",
title = "Erratum: {Inverse} problems in quantum chemistry",
journal = j-IJQC,
volume = "110",
number = "10",
pages = "2004--2004",
day = "15",
month = aug,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22443",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:03 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
note = "See \cite{Karwowski:2009:IPQ}.",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Sep 2009",
}
@Article{Degreve:2010:PPX,
author = "L{\'e}o Degr{\'e}ve and Sylvio Canuto",
title = "Preface: {Proceedings} of the {XV Brazilian Symposium}
of {Theoretical Chemistry}",
journal = j-IJQC,
volume = "110",
number = "11",
pages = "2005--2005",
month = sep,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22755",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:03 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 May 2010",
}
@Article{Ducati:2010:EGM,
author = "Lucas Colucci Ducati and Rog{\'e}rio Custodio and
Roberto Rittner",
title = "Exploring the {G3} method in the study of rotational
barrier of some simple molecules",
journal = j-IJQC,
volume = "110",
number = "11",
pages = "2006--2014",
month = sep,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22585",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:03 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Mar 2010",
}
@Article{LaPorta:2010:RFO,
author = "Felipe A. {La Porta} and Regis T. Santiago and
Teodorico C. Ramalho and Matheus P. Freitas and Elaine
F. F. {Da Cunha}",
title = "The role of the {Frontier} orbitals in acid--base
chemistry of organic amines probed by ab initio and
chemometric techniques",
journal = j-IJQC,
volume = "110",
number = "11",
pages = "2015--2023",
month = sep,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22676",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:03 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
note = "See erratum \cite{LaPorta:2011:ERF}.",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 Apr 2010",
}
@Article{FerreiraDaCunha:2010:TRC,
author = "Wiliam {Ferreira Da Cunha} and Patricia R. P. Barreto
and Geraldo {Magela E. Silva} and Jo{\~a}o B. L.
Martins and Ricardo Gargano",
title = "Thermal rate coefficients calculation for the {H$^+$}
+ {LiH} reaction",
journal = j-IJQC,
volume = "110",
number = "11",
pages = "2024--2028",
month = sep,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22549",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:03 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Mar 2010",
}
@Article{VicozodaSilva:2010:CCC,
author = "Jo{\~a}o {Vi{\c{c}}ozo da Silva, Jr.} and Luciano N.
Vidal and Pedro A. M. Vazquez and Roy E. Bruns",
title = "Coupled cluster and configuration interaction quantum
calculations of infrared fundamental intensities",
journal = j-IJQC,
volume = "110",
number = "11",
pages = "2029--2036",
month = sep,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22707",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:03 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 Apr 2010",
}
@Article{Alves:2010:TCS,
author = "Marcel M. Alves and Edson F. V. Carvalho and Francisco
B. C. Machado and Orlando Roberto-Neto",
title = "Theoretical calculations of structures, energetics,
and kinetics of {O($^3$P) + CH$_3$OH} reactions",
journal = j-IJQC,
volume = "110",
number = "11",
pages = "2037--2046",
month = sep,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22576",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:03 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "1 Apr 2010",
}
@Article{Marques:2010:ETS,
author = "Alberto D. S. Marques and Chhiu T. Lin and Luiza G.
Pereira and Yuji Takahata",
title = "Experimental and theoretical studies of
2-amino-3-methylimidazo[4,5-f]quinoline derivatives:
{Cooked}-food mutagens",
journal = j-IJQC,
volume = "110",
number = "11",
pages = "2047--2056",
month = sep,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22626",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:03 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 Apr 2010",
}
@Article{Leite:2010:SNA,
author = "Franco Henrique A. Leite and Alex G. Taranto and
Manoelito C. dos Santos Junior and Alexsandro Branco
and Martha T. de Araujo and Jos{\'e} Walkimar de M.
Carneiro",
title = "Search for new antimalarial compounds obtained from
natural sources by molecular modeling",
journal = j-IJQC,
volume = "110",
number = "11",
pages = "2057--2066",
month = sep,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22712",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:03 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 Apr 2010",
}
@Article{Silva:2010:HMM,
author = "Jos{\'e} Rog{\'e}rio Ara{\'u}jo Silva and Jer{\^o}nimo
Lameira and Priscila P. B. Santana and Artur Silva and
Maria Paula Cruz Schneider and Cl{\'a}udio Nahum
Alves",
title = "Homology modeling and molecular dynamics simulation of
an alpha methyl coenzyme {M} reductase from
methanogenic archea",
journal = j-IJQC,
volume = "110",
number = "11",
pages = "2067--2075",
month = sep,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22607",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:03 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 Apr 2010",
}
@Article{Lopez-Castillo:2010:SST,
author = "Alejandro L{\'o}pez-Castillo and Antonio Carlos
Borin",
title = "Solvatochromic shift of the $\pi$ $\rightarrow$ $\pi$*
transition in all-{\em trans}, {\em cis\/}-13, {\em
cis\/}-11, {\em cis\/}-9, and {\em cis\/}-7 retinal
isomers induced by water and methanol",
journal = j-IJQC,
volume = "110",
number = "11",
pages = "2076--2087",
month = sep,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22622",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:03 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 Apr 2010",
}
@Article{Bastos:2010:RVB,
author = "Cristiano C. Bastos and Marconi B. S. Costa and
Antonio C. Pav{\~a}o",
title = "Resonating valence-bond mechanism for the
superconductivity in {K$_3$ C$_{60}$}",
journal = j-IJQC,
volume = "110",
number = "11",
pages = "2088--2093",
month = sep,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22689",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:03 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 May 2010",
}
@Article{Guizado:2010:SAW,
author = "Teobaldo R. Cuya Guizado and Sonia R. W. Louro and
Pedro G. Pascutti and Celia Anteneodo",
title = "Solvation of anionic water-soluble porphyrins: a
computational study",
journal = j-IJQC,
volume = "110",
number = "11",
pages = "2094--2100",
month = sep,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22700",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:03 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 May 2010",
}
@Article{Adamo:2010:P,
author = "Carlo Adamo and Henry Chermette and David Loffreda",
title = "Preface",
journal = j-IJQC,
volume = "110",
number = "12",
pages = "2101--2101",
month = oct,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22799",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 12:13:19 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Jun 2010",
}
@Article{Anonymous:2010:LPb,
author = "Anonymous",
title = "List of participants",
journal = j-IJQC,
volume = "110",
number = "12",
pages = "2102--2116",
month = oct,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22800",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 12:13:19 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Jun 2010",
}
@Article{Nagy:2010:PPD,
author = "{\'A}. Nagy",
title = "The {Pauli} potential from the differential virial
theorem",
journal = j-IJQC,
volume = "110",
number = "12",
pages = "2117--2120",
month = oct,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22497",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 12:13:19 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 Jan 2010",
}
@Article{Jacquemin:2010:ASR,
author = "Denis Jacquemin and Julien Preat and Eric A.
Perp{\`e}te and Carlo Adamo",
title = "Absorption spectra of recently synthesised organic
dyes: {A TD--DFT} study",
journal = j-IJQC,
volume = "110",
number = "12",
pages = "2121--2129",
month = oct,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22539",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 12:13:19 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 May 2010",
}
@Article{Korchowiec:2010:ECT,
author = "Jacek Korchowiec and Piotr de Silva and Marcin
Makowski and Feng Long Gu and Yuriko Aoki",
title = "Elongation cutoff technique at {Kohn--Sham} level of
theory",
journal = j-IJQC,
volume = "110",
number = "12",
pages = "2130--2139",
month = oct,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22562",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 12:13:19 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Mar 2010",
}
@Article{Tezcan:2010:CSA,
author = "Hab{\'\i}be Tezcan and Nesr{\'\i}n Tokay",
title = "A computational study of the absorption spectra of
1-substituted phenyl-3,5-diphenylformazans",
journal = j-IJQC,
volume = "110",
number = "12",
pages = "2140--2146",
month = oct,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22639",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 12:13:19 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 May 2010",
}
@Article{Preat:2010:UVS,
author = "Julien Preat and Denis Jacquemin and Eric A.
Perp{\`e}te",
title = "A {UV\slash VIS} spectra investigation of
{pH}-sensitive dyes using time-dependent density
functional theory",
journal = j-IJQC,
volume = "110",
number = "12",
pages = "2147--2154",
month = oct,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22558",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 12:13:19 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 Mar 2010",
}
@Article{Courcot:2010:WAC,
author = "Blandine Courcot and Adam J. Bridgeman",
title = "Which atomic charges are best adapted to describe
polyoxometalates?",
journal = j-IJQC,
volume = "110",
number = "12",
pages = "2155--2161",
month = oct,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22515",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 12:13:19 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 Mar 2010",
}
@Article{Sala:2010:REE,
author = "Fabio Della Sala and Eduardo Fabiano and Savio
Laricchia and Stefania D'Agostino and Manuel Piacenza",
title = "The role of exact-exchange in the theoretical
description of organic-metal interfaces",
journal = j-IJQC,
volume = "110",
number = "12",
pages = "2162--2171",
month = oct,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22548",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 12:13:19 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Mar 2010",
}
@Article{Gamboa:2010:ITC,
author = "Gabriel U. Gamboa and Jos{\'e} M.
V{\'a}squez-P{\'e}rez and Patrizia Calaminici and
Andreas M. K{\"o}ster",
title = "Influence of thermostats on the calculations of heat
capacities from {Born--Oppenheimer} molecular dynamics
simulations",
journal = j-IJQC,
volume = "110",
number = "12",
pages = "2172--2178",
month = oct,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22518",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 12:13:19 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Feb 2010",
}
@Article{Adrover:2010:IIF,
author = "Miquel Adrover and Juan Frau and Catalina Cald{\'e}s
and Bartolom{\'e} Vilanova and Josefa Donoso and
Francisco Mu{\~n}oz",
title = "Impact of the ionic forms on the {UV--Vis} spectra
2-hydroxybenzylamine. {A TD--DFT} study",
journal = j-IJQC,
volume = "110",
number = "12",
pages = "2179--2191",
month = oct,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22696",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 12:13:19 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 May 2010",
}
@Article{Meyer:2010:MIC,
author = "A. Meyer and W. F. Perger and R. Demichelis and B.
Civalleri and R. Dovesi",
title = "Magnetic interactions in {Ca$_3$ Fe$_2$ Ge$_3$
O$_{12}$} and {Ca$_3$ Cr$_2$ Ge$_3$ O$_{12}$} garnets.
{An} ab initio all-electron quantum mechanical
simulation",
journal = j-IJQC,
volume = "110",
number = "12",
pages = "2192--2201",
month = oct,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22694",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 12:13:19 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Jun 2010",
}
@Article{Ipatov:2010:MES,
author = "Andrey Ipatov and Andreas He{\ss}elmann and Andreas
G{\"o}rling",
title = "Molecular excitation spectra by {TDDFT} with the
nonadiabatic exact exchange kernel",
journal = j-IJQC,
volume = "110",
number = "12",
pages = "2202--2220",
month = oct,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22561",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 12:13:19 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Mar 2010",
}
@Article{Nakanishi:2010:SDP,
author = "Yasuyuki Nakanishi and Toru Matsui and Yasuteru
Shigeta and Yasutaka Kitagawa and Toru Saito and Yusuke
Kataoka and Takashi Kawakami and Mitsutaka Okumura and
Kizashi Yamaguchi",
title = "Sequence-dependent proton-transfer reaction in stacked
{GC} pair {III}: {The} influence of proton transfer to
conductivity",
journal = j-IJQC,
volume = "110",
number = "12",
pages = "2221--2230",
month = oct,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22536",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 12:13:19 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 May 2010",
}
@Article{Teillet-Billy:2010:IAG,
author = "D. Teillet-Billy and N. Rougeau and V. V. Ivanovskaya
and V. Sidis",
title = "Interaction of atoms with graphenic-type surfaces for
the chemistry of the interstellar medium: {New}
properties of {H} dimers on the surface",
journal = j-IJQC,
volume = "110",
number = "12",
pages = "2231--2236",
month = oct,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22564",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 12:13:19 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
note = "See erratum \cite{Teillet-Billy:2012:EIA}.",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Mar 2010",
}
@Article{Zhang:2010:BPA,
author = "C.-G. Zhang and G. Periyasamy and F. Remacle",
title = "Bonding patterns of {[Ag$_2$-alanine]}$^{0,\pm}$
hybrid complexes and the implementation of molecular
logic gates",
journal = j-IJQC,
volume = "110",
number = "12",
pages = "2237--2246",
month = oct,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22786",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 12:13:19 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Jun 2010",
}
@Article{Nguyen:2010:AEG,
author = "Kiet A. Nguyen and Paul N. Day and Ruth Pachter",
title = "Analytical energy gradients of {Coulomb}-attenuated
time-dependent density functional methods for excited
states",
journal = j-IJQC,
volume = "110",
number = "12",
pages = "2247--2255",
month = oct,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22599",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 12:13:19 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 May 2010",
}
@Article{Marchal:2010:GSA,
author = "R{\'e}mi Marchal and Philippe Carbonni{\`e}re and
Claude Pouchan",
title = "A global search algorithm of minima exploration for
the investigation of low lying isomers of clusters from
{DFT}-based potential energy surface. {A} theoretical
study of {Si$_n$} and {Si$_{n - 1}$ Al} clusters",
journal = j-IJQC,
volume = "110",
number = "12",
pages = "2256--2259",
month = oct,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22534",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 12:13:19 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 May 2010",
}
@Article{Demichelis:2010:PDF,
author = "Raffaella Demichelis and Bartolomeo Civalleri and
Philippe D'Arco and Roberto Dovesi",
title = "Performance of 12 {DFT} functionals in the study of
crystal systems: {Al$_2$ SiO$_5$} orthosilicates and
{Al} hydroxides as a case study",
journal = j-IJQC,
volume = "110",
number = "12",
pages = "2260--2273",
month = oct,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22574",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 12:13:19 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 May 2010",
}
@Article{Mattsson:2010:SFS,
author = "Ann E. Mattsson and Rickard Armiento",
title = "The subsystem functional scheme: {The
Armiento-Mattsson} 2005 {(AM05)} functional and
beyond",
journal = j-IJQC,
volume = "110",
number = "12",
pages = "2274--2282",
month = oct,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22601",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 12:13:19 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 May 2010",
}
@Article{Higuchi:2010:RCA,
author = "M. Higuchi and M. Miyasita and K. Higuchi",
title = "A restrictive condition on approximate forms of the
kinetic energy functional of the pair density
functional theory",
journal = j-IJQC,
volume = "110",
number = "12",
pages = "2283--2285",
month = oct,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22620",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 12:13:19 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 May 2010",
}
@Article{Higuchi:2010:CVV,
author = "Katsuhiko Higuchi and Mitiyasu Miyasita and Masahiko
Higuchi",
title = "Checking the validity of the vorticity expansion
approximation of the current-density functional
theory",
journal = j-IJQC,
volume = "110",
number = "12",
pages = "2286--2289",
month = oct,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22654",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 12:13:19 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 May 2010",
}
@Article{Jang:2010:DSM,
author = "Yun Hee Jang",
title = "A {DFT} study on molecular junction devices with
cyclic disulfide anchors: {Effect} of anchor oxidation
on electron transport",
journal = j-IJQC,
volume = "110",
number = "12",
pages = "2290--2298",
month = oct,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22593",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 12:13:19 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 May 2010",
}
@Article{Bulo:2010:BEM,
author = "Rosa E. Bulo and Hans {Van Schoot} and Daniel Rohr and
Carine Michel",
title = "Bias-exchange metadynamics applied to the study of
chemical reactivity",
journal = j-IJQC,
volume = "110",
number = "12",
pages = "2299--2307",
month = oct,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22554",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 12:13:19 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Mar 2010",
}
@Article{Rasanen:2010:SLD,
author = "E. R{\"a}s{\"a}nen and S. Pittalis and J. G. Vilhena
and M. A. L. Marques",
title = "Semi-local density functional for the
exchange-correlation energy of electrons in two
dimensions",
journal = j-IJQC,
volume = "110",
number = "12",
pages = "2308--2314",
month = oct,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22604",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 12:13:19 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 May 2010",
}
@Article{Szarek:2010:FFA,
author = "Pawe{\l} Szarek and Ludwik Komorowski and J{\'o}zef
Lipi{\'n}ski",
title = "{Fukui} functions for atoms and ions: {Polarizability}
justified approach",
journal = j-IJQC,
volume = "110",
number = "12",
pages = "2315--2319",
month = oct,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22606",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 12:13:19 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 May 2010",
}
@Article{Tognetti:2010:APS,
author = "Vincent Tognetti and Pietro Cortona and Carlo Adamo",
title = "Assessing the performances of some recently proposed
density functionals for the description of bond
dissociations involving organic radicals",
journal = j-IJQC,
volume = "110",
number = "12",
pages = "2320--2329",
month = oct,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22571",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 12:13:19 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Mar 2010",
}
@Article{Reyes:2010:P,
author = "Andr{\'e}s Reyes and Jos{\'e} Luis Sanz-Vicario",
title = "Preface",
journal = j-IJQC,
volume = "110",
number = "13",
pages = "2331--2331",
day = "5",
month = nov,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22823",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 12:13:32 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Jul 2010",
}
@Article{Anonymous:2010:LPc,
author = "Anonymous",
title = "List of participants",
journal = j-IJQC,
volume = "110",
number = "13",
pages = "2332--2341",
day = "5",
month = nov,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22824",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 12:13:32 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Jul 2010",
}
@Article{Qiang:2010:RVS,
author = "Wen-Chao Qiang and Shi-Hai Dong",
title = "The rotation-vibration spectrum for {Scarf II}
potential",
journal = j-IJQC,
volume = "110",
number = "13",
pages = "2342--2346",
day = "5",
month = nov,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22533",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 12:13:32 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Feb 2010",
}
@Article{Calvo:2010:ENM,
author = "Florent Calvo",
title = "Efficiency of nested {Markov} chain {Monte Carlo} for
polarizable potentials and perturbed {Hamiltonians}",
journal = j-IJQC,
volume = "110",
number = "13",
pages = "2347--2354",
day = "5",
month = nov,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22527",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 12:13:32 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Feb 2010",
}
@Article{Bonnet:2010:DDE,
author = "L. Bonnet and J.-C. Rayez",
title = "Dynamical derivation of {Eyring} equation and the
second-order kinetic law",
journal = j-IJQC,
volume = "110",
number = "13",
pages = "2355--2359",
day = "5",
month = nov,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22545",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 12:13:32 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Mar 2010",
}
@Article{Meneses:2010:TSR,
author = "Lorena Meneses and Andrea Araya and Fernanda
Pilaquinga and Michelle Esp{\'\i}n and Pamela Carrillo
and Freddy S{\'a}nchez",
title = "Theoretical studies of reactivity and selectivity in
some organic reactions",
journal = j-IJQC,
volume = "110",
number = "13",
pages = "2360--2370",
day = "5",
month = nov,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22560",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 12:13:32 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Mar 2010",
}
@Article{Jaramillo:2010:CDE,
author = "Paula Jaramillo and Kaline Coutinho and Sylvio
Canuto",
title = "Continuum, discrete, and explicit solvation models for
describing the low-lying absorption spectrum of the
pterin acid in aqueous environment",
journal = j-IJQC,
volume = "110",
number = "13",
pages = "2371--2377",
day = "5",
month = nov,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22591",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 12:13:32 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 May 2010",
}
@Article{Mammino:2010:AAE,
author = "Liliana Mammino and Mwadham M. Kabanda",
title = "Adducts of acylphloroglucinols with explicit water
molecules: {Similarities} and differences across a
sufficiently representative number of structures",
journal = j-IJQC,
volume = "110",
number = "13",
pages = "2378--2390",
day = "5",
month = nov,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22704",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 12:13:32 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Jun 2010",
}
@Article{Zborowski:2010:TSS,
author = "Krzysztof K. Zborowski and Ibon Alkorta and Jos{\'e}
Elguero",
title = "A theoretical study of the sulfenate--sulfoxide
rearrangement. {Effect} of the hydrogen bond
complexation",
journal = j-IJQC,
volume = "110",
number = "13",
pages = "2391--2397",
day = "5",
month = nov,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22594",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 12:13:32 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 May 2010",
}
@Article{Soriano-correa:2010:IED,
author = "Catalina Soriano-correa and Carolina
Barrientos-salcedo and Ang{\'e}lica Raya and Consuelo
Rubio P{\'o}o and Rodolfo O. Esquivel",
title = "The influence of electron donor and electron acceptor
groups on the electronic structure of the
anti-inflammatory tripeptide {Cys-Asn-Ser}",
journal = j-IJQC,
volume = "110",
number = "13",
pages = "2398--2410",
day = "5",
month = nov,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22673",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 12:13:32 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Jul 2010",
}
@Article{Ortiz:2010:DSF,
author = "E. Ortiz and A. Cu{\'a}n and C. Badillo and C. M.
Cort{\'e}s-Romero and Q. Wang and L. Nore{\~n}a",
title = "{DFT} study of ferroelectric properties of the
copolymers:
{Poly(vinylideneflouride-trifluoroethylene)} and
poly(vinylidene fluoride-chlorotrifluoroethylene)",
journal = j-IJQC,
volume = "110",
number = "13",
pages = "2411--2417",
day = "5",
month = nov,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22674",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 12:13:32 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Jul 2010",
}
@Article{Bohorquez:2010:LED,
author = "Hugo J. Boh{\'o}rquez and Ch{\'e}rif F. Matta and
Russell J. Boyd",
title = "The localized electrons detector as an ab initio
representation of molecular structures",
journal = j-IJQC,
volume = "110",
number = "13",
pages = "2418--2425",
day = "5",
month = nov,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22662",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 12:13:32 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 May 2010",
}
@Article{Zimmermann:2010:EEA,
author = "Tom{\'a}{\v{s}} Zimmermann and Julien Ruppen and
Baiqing Li and Ji{\v{r}}{\'\i} Van{\'\i}{\v{c}}ek",
title = "Efficient evaluation of the accuracy of molecular
quantum dynamics on an approximate analytical or
interpolated ab initio potential energy surface",
journal = j-IJQC,
volume = "110",
number = "13",
pages = "2426--2435",
day = "5",
month = nov,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22730",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 12:13:32 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Jun 2010",
}
@Article{Angeli:2010:ADP,
author = "Celestino Angeli",
title = "An analysis of the dynamic $\sigma$ polarization in
the {V} state of ethene",
journal = j-IJQC,
volume = "110",
number = "13",
pages = "2436--2447",
day = "5",
month = nov,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22597",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 12:13:32 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 Apr 2010",
}
@Article{Miranda:2010:HSP,
author = "A. Miranda and F. A. Serrano and R. V{\'a}zquez-Medina
and M. Cruz-Irisson",
title = "Hydrogen surface passivation of {Si} and {Ge}
nanowires: a semiempirical approach",
journal = j-IJQC,
volume = "110",
number = "13",
pages = "2448--2454",
day = "5",
month = nov,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22753",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 12:13:32 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Jul 2010",
}
@Article{Trejo:2010:CSP,
author = "A. Trejo and M. Calvino and M. Cruz-Irisson",
title = "Chemical surface passivation of {3C-SiC} nanocrystals:
a first-principle study",
journal = j-IJQC,
volume = "110",
number = "13",
pages = "2455--2461",
day = "5",
month = nov,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22647",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 12:13:32 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Jun 2010",
}
@Article{Sanz-Vicario:2010:MFP,
author = "J. L. Sanz-Vicario and J. F. P{\'e}rez-Torres and F.
Morales and E. Pl{\'e}siat and F. Mart{\'\i}n",
title = "Molecular frame photoelectron angular distributions
for {H$_2$} ionization by single and trains of
attosecond {XUV} laser pulses",
journal = j-IJQC,
volume = "110",
number = "13",
pages = "2462--2471",
day = "5",
month = nov,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22586",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 12:13:32 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 May 2010",
}
@Article{Rincon:2010:TSM,
author = "David A. Rinc{\'o}n and M. Nat{\'a}lia D. S. Cordeiro
and Ricardo A. Mosquera",
title = "Theoretical study of morphine and heroin:
{Conformational} study in gas phase and aqueous
solution and electron distribution analysis",
journal = j-IJQC,
volume = "110",
number = "13",
pages = "2472--2482",
day = "5",
month = nov,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22851",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 12:13:32 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Jul 2010",
}
@Article{Puzzarini:2010:TSC,
author = "Cristina Puzzarini",
title = "A theoretical study of the {CH$_2$ N} isomers:
{Molecular} structure and energetics",
journal = j-IJQC,
volume = "110",
number = "13",
pages = "2483--2494",
day = "5",
month = nov,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22675",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 12:13:32 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Jul 2010",
}
@Article{Cruz-Torres:2010:HSI,
author = "A. Cruz-Torres and F. {De L. Castillo-Alvarado} and J.
Ort{\'\i}z-L{\'o}pez and J. S. Arellano",
title = "Hydrogen storage inside a toroidal carbon
nanostructure {C$_{120}$}: {Density} functional theory
computer simulation",
journal = j-IJQC,
volume = "110",
number = "13",
pages = "2495--2508",
day = "5",
month = nov,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22711",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 12:13:32 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Jun 2010",
}
@Article{Alagona:2010:FEL,
author = "Giuliano Alagona and Caterina Ghio",
title = "Free energy landscapes in {THF} for the {Wittig}
reaction of acetaldehyde and triphenylphosphonium
ylide",
journal = j-IJQC,
volume = "110",
number = "13",
pages = "2509--2521",
day = "5",
month = nov,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22752",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 12:13:32 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Jun 2010",
}
@Article{Gil-bernal:2010:QCA,
author = "Hernan Gil-bernal and Martha L. Zambrano and Julio C.
Arce",
title = "Quantum-chemical-aided design of copolymers with
tailored bandgaps and effective masses: {The} role of
composition",
journal = j-IJQC,
volume = "110",
number = "13",
pages = "2522--2531",
day = "5",
month = nov,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22714",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 12:13:32 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Jun 2010",
}
@Article{Mujica-Martinez:2010:MBT,
author = "C. A. Mujica-Mart{\'\i}nez and J. C. Arce",
title = "Mini-bandstructure tailoring in $\pi$-conjugated
periodic block copolymers using the envelope
crystalline-orbital method",
journal = j-IJQC,
volume = "110",
number = "13",
pages = "2532--2540",
day = "5",
month = nov,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22715",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 12:13:32 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Jun 2010",
}
@Article{Mora:2010:SES,
author = "M. A. Mora and M. A. Mora-Ram{\'\i}rez and Manuel F.
Rubio-Arroyo",
title = "Structural and electronic study of neutral, positive,
and negative small rhodium clusters [{Rh$_n$},
{Rh$_n$}$^+$, and {Rh$_n$}$^-$]",
journal = j-IJQC,
volume = "110",
number = "13",
pages = "2541--2547",
day = "5",
month = nov,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22803",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 12:13:32 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Jul 2010",
}
@Article{Poltev:2010:DSP,
author = "Valeri I. Poltev and Victor M. Anisimov and Victor I.
Danilov and Tanja van Mourik and Alexandra Deriabina
and Eduardo Gonz{\'a}lez and Maria Padua and Dolores
Garcia and Francisco Rivas and Nina Polteva",
title = "{DFT} study of polymorphism of the {DNA} double helix
at the level of dinucleoside monophosphates",
journal = j-IJQC,
volume = "110",
number = "13",
pages = "2548--2559",
day = "5",
month = nov,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22748",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 12:13:32 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Jun 2010",
}
@Article{Bentarcurt:2010:MFM,
author = "Yenner Bentarcurt and Fernando Ruette and Morella
S{\'a}nchez",
title = "Modeling formation of molecules in the interstellar
medium by radical reactions with polycyclic aromatic
hydrocarbons",
journal = j-IJQC,
volume = "110",
number = "13",
pages = "2560--2572",
day = "5",
month = nov,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22716",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 12:13:32 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Jun 2010",
}
@Article{Griffe:2010:TSC,
author = "Beulah Griffe and Anibal Sierraalta and Joaqu{\'\i}n
L. Brito",
title = "Theoretical study of the {CO} catalytic oxidation on
{Au\slash SAPO-11} zeolite",
journal = j-IJQC,
volume = "110",
number = "13",
pages = "2573--2582",
day = "5",
month = nov,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22718",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 12:13:32 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Jul 2010",
}
@Article{Issaoui:2010:TIL,
author = "Noureddine Issaoui and Najeh Rekik and Brahim Oujia
and Marek J. W{\'o}jcik",
title = "Theoretical infrared line shapes of {H}-bonds within
the strong anharmonic coupling theory and {Fermi}
resonances effects",
journal = j-IJQC,
volume = "110",
number = "14",
pages = "2583--2602",
day = "15",
month = nov,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22395",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Aug 2009",
}
@Article{Kong:2010:OII,
author = "Liguo Kong",
title = "Orbital invariance issue in multireference methods",
journal = j-IJQC,
volume = "110",
number = "14",
pages = "2603--2613",
day = "15",
month = nov,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22401",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Oct 2009",
}
@Article{Ebenso:2010:TSS,
author = "Eno E. Ebenso and Taner Arslan and Fatma
Kandemi{\i}rl{\i} and Ian Love and Cemi{\i}l
{\"O}{\u{g}}ret{\i}r and Murat Saraco{\u{g}}lu and
Sav{\i}our A. Umoren",
title = "Theoretical studies of some sulphonamides as corrosion
inhibitors for mild steel in acidic medium",
journal = j-IJQC,
volume = "110",
number = "14",
pages = "2614--2636",
day = "15",
month = nov,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22430",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Oct 2009",
}
@Article{Ghosh:2010:LSD,
author = "S. Ghosh and S. P. Bhattacharyya",
title = "Localization in some discontinuously and randomly
driven quantum systems",
journal = j-IJQC,
volume = "110",
number = "14",
pages = "2637--2644",
day = "15",
month = nov,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22390",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 Nov 2009",
}
@Article{Shibl:2010:DSC,
author = "Mohamed F. Shibl and Salem A. Hameed and Shabaan A. K.
Elroby",
title = "A {DFT} study of the complexation behavior of
hemispherands toward alkali metal cations",
journal = j-IJQC,
volume = "110",
number = "14",
pages = "2645--2652",
day = "15",
month = nov,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22505",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 Jan 2010",
}
@Article{Nguyen:2010:DFT,
author = "Ngoc Ha Nguyen and Thanh Hue Tran and Minh Tho Nguyen
and Minh Cam Le",
title = "Density functional theory study of the oxidative
dehydrogenation of propane on the (001) surface of
{V$_2$ O$_5$}",
journal = j-IJQC,
volume = "110",
number = "14",
pages = "2653--2670",
day = "15",
month = nov,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22389",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Sep 2009",
}
@Article{Xu:2010:PCP,
author = "Sichuan Xu and Shengrong Deng and Liying Ma and Qiang
Shi and Maofa Ge and Xingkang Zhang",
title = "The proton-coupled proton transfer mechanism, {H$_2$
O} catalysis, and hydrogen tunneling effects in the
reaction of {HNCH$_2$} with {HCOOH} in the interstellar
medium",
journal = j-IJQC,
volume = "110",
number = "14",
pages = "2671--2682",
day = "15",
month = nov,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22386",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Nov 2009",
}
@Article{Li:2010:AXB,
author = "Wen-Zuo Li and Jian-Bo Cheng and Qing-Zhong Li and
Bao-An Gong and Jia-Zhong Sun",
title = "Assignment on the {X}, {A}, {B}, {C}, and {D} states
of the {C$_6$ H$_5$ Br$^+$} cation based on high-level
calculations",
journal = j-IJQC,
volume = "110",
number = "14",
pages = "2683--2688",
day = "15",
month = nov,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22391",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 Nov 2009",
}
@Article{Yao:2010:DBB,
author = "Wen-Zhi Yao and Jin-Chang Guo and Hai-Gang Lu and
Si-Dian Li",
title = "{D$_{\infty h}$ B$_2$ (BS)$_2^{-/2-}$} and {T$_d$
B(BS)$_4^-$}: {Boron} sulfide clusters containing {BB}
multiple bonds and {B$^-$} tetrahedral centers",
journal = j-IJQC,
volume = "110",
number = "14",
pages = "2689--2696",
day = "15",
month = nov,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22452",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 Nov 2009",
}
@Article{Ryzhkov:2010:FRC,
author = "M. V. Ryzhkov and A. Yu. Teterin and Yu. A. Teterin",
title = "Fully relativistic calculations of {ThF$_4$}",
journal = j-IJQC,
volume = "110",
number = "14",
pages = "2697--2704",
day = "15",
month = nov,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22406",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 Nov 2009",
}
@Article{Motiu:2010:FFH,
author = "Stefan Motiu and Valentin Gogonea",
title = "[Fe--Fe]-hydrogenase reactivated by residue mutations
as bridging carbonyl rearranges: {A QM\slash MM}
study",
journal = j-IJQC,
volume = "110",
number = "14",
pages = "2705--2718",
day = "15",
month = nov,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22381",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Nov 2009",
}
@Article{Scheiner:2010:BR,
author = "Steve Scheiner",
title = "Book review",
journal = j-IJQC,
volume = "110",
number = "14",
pages = "2719--2720",
day = "15",
month = nov,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22568",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 May 2010",
}
@Article{Ohrn:2010:I,
author = "N. Y. {\"O}hrn and J. R. Sabin",
title = "Introduction",
journal = j-IJQC,
volume = "110",
number = "15",
pages = "2721--2721",
month = dec,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22919",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 Sep 2010",
}
@Article{Anonymous:2010:LPd,
author = "Anonymous",
title = "List of participants",
journal = j-IJQC,
volume = "110",
number = "15",
pages = "2722--2724",
month = dec,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22920",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Sep 2010",
}
@Article{Ayuela:2010:MMT,
author = "A. Ayuela and N. H. March",
title = "The magnetic moments and their long-range ordering for
{Fe} atoms in a wide variety of metallic environments",
journal = j-IJQC,
volume = "110",
number = "15",
pages = "2725--2733",
month = dec,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22764",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Aug 2010",
}
@Article{Li:2010:MCC,
author = "Xiangzhu Li and Josef Paldus",
title = "Multireference coupled-cluster methods for ground and
low-lying excited states. {A} benchmark illustration on
{CH$^+$} potentials",
journal = j-IJQC,
volume = "110",
number = "15",
pages = "2734--2743",
month = dec,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22761",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 Aug 2010",
}
@Article{Wu:2010:QCS,
author = "Sangwook Wu and Shubin Liu and Charles H. Davis and
Darrel W. Stafford and Lee G. Pedersen",
title = "Quantum chemical study of the mechanism of action of
vitamin {K} carboxylase in solvent",
journal = j-IJQC,
volume = "110",
number = "15",
pages = "2744--2751",
month = dec,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22740",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 Aug 2010",
}
@Article{Nelin:2010:RBC,
author = "C. J. Nelin and P. S. Bagus and E. S. Ilton and S. A.
Chambers and H. Kuhlenbeck and H.-J. Freund",
title = "Relationships between complex core level spectra and
materials properties",
journal = j-IJQC,
volume = "110",
number = "15",
pages = "2752--2764",
month = dec,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22807",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 Aug 2010",
}
@Article{Mendez-Fragoso:2010:LSH,
author = "R. M{\'e}ndez-Fragoso and E. Ley-Koo",
title = "Lam{\'e} spheroconal harmonics in atoms and
molecules",
journal = j-IJQC,
volume = "110",
number = "15",
pages = "2765--2774",
month = dec,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22806",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Aug 2010",
}
@Article{Scheiner:2010:ECH,
author = "Steve Scheiner",
title = "Effect of {CH\dottedbond{}O} hydrogen bond length on
the geometric and spectroscopic features of the peptide
unit of proteins",
journal = j-IJQC,
volume = "110",
number = "15",
pages = "2775--2783",
month = dec,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22756",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 Aug 2010",
}
@Article{Klein:2010:CSM,
author = "D. J. Klein and J. M. Oliva",
title = "Composite-system models",
journal = j-IJQC,
volume = "110",
number = "15",
pages = "2784--2800",
month = dec,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22830",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Sep 2010",
}
@Article{Perdew:2010:FEL,
author = "John P. Perdew and Adrienn Ruzsinszky",
title = "Fourteen easy lessons in density functional theory",
journal = j-IJQC,
volume = "110",
number = "15",
pages = "2801--2807",
month = dec,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22829",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 Aug 2010",
}
@Article{Squire:2010:MMC,
author = "Richard H. Squire and Norman H. March",
title = "Microscopic model of cuprate superconductivity",
journal = j-IJQC,
volume = "110",
number = "15",
pages = "2808--2822",
month = dec,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22853",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 Aug 2010",
}
@Article{Shields:2010:DTH,
author = "Zenaida P. Shields and Jane S. Murray and Peter
Politzer",
title = "Directional tendencies of halogen and hydrogen bonds",
journal = j-IJQC,
volume = "110",
number = "15",
pages = "2823--2832",
month = dec,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22787",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 Aug 2010",
}
@Article{Pan:2010:DPC,
author = "Xiao-Yin Pan and Viraht Sahni",
title = "Density and physical current density functional
theory",
journal = j-IJQC,
volume = "110",
number = "15",
pages = "2833--2843",
month = dec,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22862",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
note = "See comment \cite{Vignale:2013:LEC} and replies
\cite{Pan:2013:LER,Pan:2014:LEC}.",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Aug 2010",
}
@Article{Bagus:2010:IAM,
author = "P. S. Bagus and A. Wieckowski and Ch. W{\"o}ll",
title = "Ionic adsorbates on metal surfaces",
journal = j-IJQC,
volume = "110",
number = "15",
pages = "2844--2859",
month = dec,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22840",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 Aug 2010",
}
@Article{Boudreaux:2010:QSM,
author = "Edward A. Boudreaux and Eric C. Baxter",
title = "{QR-SCMEH-MO} calculations on inner-transition metal
diatomic molecules having 12 valence electrons-{Nd$_2$}
and {U$_2$}",
journal = j-IJQC,
volume = "110",
number = "15",
pages = "2860--2864",
month = dec,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22839",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 Aug 2010",
}
@Article{Moradi:2010:FES,
author = "Mahmoud Moradi and Jung-Goo Lee and Volodymyr Babin
and Christopher Roland and Celeste Sagui",
title = "Free energy and structure of polyproline peptides: an
ab initio and classical molecular dynamics
investigation",
journal = j-IJQC,
volume = "110",
number = "15",
pages = "2865--2879",
month = dec,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22875",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 Aug 2010",
}
@Article{Pacheco-Garcia:2010:ESE,
author = "C. Pacheco-Garc{\'\i}a and J. Garc{\'\i}a-Ravelo and
J. Morales and J. J. Pe{\~n}a",
title = "Exactly solvable effective mass {Schr{\"o}dinger}
equation with {Coulomb}-like potential",
journal = j-IJQC,
volume = "110",
number = "15",
pages = "2880--2885",
month = dec,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22898",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Sep 2010",
}
@Article{Huang:2010:KEM,
author = "Lulu Huang and Lou Massa",
title = "Kernel energy method: {Drug--target} interaction
energies for drug design",
journal = j-IJQC,
volume = "110",
number = "15",
pages = "2886--2893",
month = dec,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22846",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 Aug 2010",
}
@Article{Lee:2010:DFE,
author = "Jung-Goo Lee and Celeste Sagui and Christopher
Roland",
title = "Dimerization free energy of vancomycin-group
antibiotics and the cooperative effect: a density
functional approach",
journal = j-IJQC,
volume = "110",
number = "15",
pages = "2894--2902",
month = dec,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22926",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 Sep 2010",
}
@Article{Okumura:2010:DCH,
author = "Mitsutaka Okumura and Yasutaka Kitagawa and Takashi
Kawakami",
title = "{DFT} calculations for the heterojunction effect
between metal clusters and the stabilizer molecules",
journal = j-IJQC,
volume = "110",
number = "15",
pages = "2903--2911",
month = dec,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22838",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 Aug 2010",
}
@Article{Onishi:2010:ECC,
author = "Taku Onishi",
title = "The effects of counter cation on oxide ion
conductivity: {In} the case of {Sr}-doped {LaAlO$_3$}
perovskite",
journal = j-IJQC,
volume = "110",
number = "15",
pages = "2912--2917",
month = dec,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22837",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 Aug 2010",
}
@Article{Zakrzewski:2010:IEP,
author = "Viatcheslav G. Zakrzewski and Olga Dolgounitcheva and
Alexander V. Zakjevskii and J. V. Ortiz",
title = "Ab initio electron propagator methods: {Applications}
to nucleic acids fragments and metallophthalocyanines",
journal = j-IJQC,
volume = "110",
number = "15",
pages = "2918--2930",
month = dec,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22836",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 Aug 2010",
}
@Article{Korzan:2010:QCS,
author = "Rory Korzan and Brian Upton and Kenneth Turnbull and
Paul G. Seybold",
title = "Quantum chemical study of the energetics and
directionality of acid-catalyzed aromatic epoxide ring
openings",
journal = j-IJQC,
volume = "110",
number = "15",
pages = "2931--2937",
month = dec,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22857",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 Aug 2010",
}
@Article{Shepard:2010:ERA,
author = "Ron Shepard and Gergely Gidofalvi and Paul D.
Hovland",
title = "An efficient recursive algorithm to compute wave
function optimization gradients for the graphically
contracted function method",
journal = j-IJQC,
volume = "110",
number = "15",
pages = "2938--2948",
month = dec,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22867",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 Aug 2010",
}
@Article{Quintanar:2010:SEP,
author = "Carlos Quintanar and Reyna Caballero and Jorge Barreto
and Elizabeth Chavira and Ernesto E. Marinero",
title = "Structural and electronic properties of cubic
{CeO$_2$}: {Unpaired} electrons in {CeO$_2$}",
journal = j-IJQC,
volume = "110",
number = "15",
pages = "2949--2954",
month = dec,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22874",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Aug 2010",
}
@Article{Saito:2010:TCB,
author = "Toru Saito and Mitsuo Shoji and Hiroshi Isobe and
Shusuke Yamanaka and Yasutaka Kitagawa and Satoru
Yamada and Takashi Kawakami and Mitsutaka Okumura and
Kizashi Yamaguchi",
title = "Theory of chemical bonds in metalloenzymes. {XIV}.
{Correspondence} between magnetic coupling mode and
radical coupling mechanism in hydroxylations with
methane monooxygenase and related species",
journal = j-IJQC,
volume = "110",
number = "15",
pages = "2955--2981",
month = dec,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22918",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Sep 2010",
}
@Article{Almora-Diaz:2010:NCC,
author = "C{\'e}sar X. Almora-D{\'\i}az and Carlos F. Bunge",
title = "Nonrelativistic {CI} calculations for {B$^+$}, {B},
and {B$^-$} ground states",
journal = j-IJQC,
volume = "110",
number = "15",
pages = "2982--2988",
month = dec,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22835",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Aug 2010",
}
@Article{Sugimori:2010:TSN,
author = "Kimikazu Sugimori and Hiroyuki Kawabe",
title = "Theoretical study of {NMR} chemical shift induced by
{H\slash D} isotope effect",
journal = j-IJQC,
volume = "110",
number = "15",
pages = "2989--2995",
month = dec,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22917",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Sep 2010",
}
@Article{Percus:2010:RIA,
author = "J. K. Percus",
title = "The role of inequalities in the analysis of many-body
systems",
journal = j-IJQC,
volume = "110",
number = "15",
pages = "2996--3004",
month = dec,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22902",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Sep 2010",
}
@Article{Lajoie:2010:OPA,
author = "Travis W. Lajoie and Jessica J. Ramirez and Dmitri S.
Kilin and David A. Micha",
title = "Optical properties of amorphous and crystalline
silicon surfaces functionalized with {Ag$_n$}
adsorbates",
journal = j-IJQC,
volume = "110",
number = "15",
pages = "3005--3014",
month = dec,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22906",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Sep 2010",
}
@Article{Nishihara:2010:UMM,
author = "Satomich Nishihara and Shusuke Yamanaka and Tohru
Saito and Yasutaka Kitagawa and Takashi Kawakami and
Mitsutaka Okumura and Kizashi Yamaguchi",
title = "{UNO}- and {ULO-MRCC(Mk)}, {AP-UCC} and {AP-UBD}
approaches to diradical systems",
journal = j-IJQC,
volume = "110",
number = "15",
pages = "3015--3026",
month = dec,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22885",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 Aug 2010",
}
@Article{Shukla:2010:GWS,
author = "Manoj K. Shukla and Jerzy Leszczynski",
title = "Guanine in water solution: {Comprehensive} study of
hydration cage versus continuum solvation model",
journal = j-IJQC,
volume = "110",
number = "15",
pages = "3027--3039",
month = dec,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22873",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 Aug 2010",
}
@Article{Cammi:2010:CCT,
author = "R. Cammi",
title = "Coupled-cluster theories for the polarizable continuum
model. {II}. {Analytical} gradients for excited states
of molecular solutes by the equation of motion
coupled-cluster method",
journal = j-IJQC,
volume = "110",
number = "15",
pages = "3040--3052",
month = dec,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22884",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 Aug 2010",
}
@Article{Kitagawa:2010:DAS,
author = "Y. Kitagawa and T. Saito and Y. Nakanishi and Y.
Kataoka and T. Matsui and T. Kawakami and M. Okumura
and K. Yamaguchis",
title = "Development of approximately spin projected energy
derivatives for biradical systems",
journal = j-IJQC,
volume = "110",
number = "15",
pages = "3053--3060",
month = dec,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22883",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 Aug 2010",
}
@Article{Burke:2010:SPP,
author = "Luke A. Burke and Fenton Heirtzler",
title = "Spectroscopic and photophysical properties of
{dicopper(I)} metallocyclophanes",
journal = j-IJQC,
volume = "110",
number = "15",
pages = "3061--3071",
month = dec,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22894",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Sep 2010",
}
@Article{Papas:2010:DWP,
author = "Brian N. Papas and Jerry L. Whitten",
title = "Dissociation of water on a palladium nanoparticle",
journal = j-IJQC,
volume = "110",
number = "15",
pages = "3072--3079",
month = dec,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22909",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Sep 2010",
}
@Article{Malinovskaya:2010:ISC,
author = "S. Malinovskaya and V. Patel and T. Collins",
title = "Internal state cooling with a femtosecond optical
frequency comb",
journal = j-IJQC,
volume = "110",
number = "15",
pages = "3080--3085",
month = dec,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22896",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Sep 2010",
}
@Article{Arlund:2010:CSO,
author = "David Arlund and David A. Micha and Dmitri S. Kilin",
title = "Computational studies of the optical properties of
silicon compounds bonding to silver atoms and with
group {III} and {V} substituents",
journal = j-IJQC,
volume = "110",
number = "15",
pages = "3086--3094",
month = dec,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22915",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Sep 2010",
}
@Article{Masunov:2010:TSC,
author = "Art{\"e}m E. Masunov",
title = "Theoretical spectroscopy of carbocyanine dyes made
accurate by frozen density correction to excitation
energies obtained by {TD--DFT}",
journal = j-IJQC,
volume = "110",
number = "15",
pages = "3095--3100",
month = dec,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22923",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Sep 2010",
}
@Article{Yamaguchi:2010:TCB,
author = "Kizashi Yamaguchi and Mitsuo Shoji and Toru Saito and
Hiroshi Isobe and Satomichi Nishihara and Kenichi
Koizumi and Satoru Yamada and Takashi Kawakami and
Yasutaka Kitagawa and Shusuke Yamanaka and Mitsutaka
Okumura",
title = "Theory of chemical bonds in metalloenzymes. {XV}.
{Local} singlet and triplet diradical mechanisms for
radical coupling reactions in the oxygen evolution
complex",
journal = j-IJQC,
volume = "110",
number = "15",
pages = "3101--3128",
month = dec,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22914",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Sep 2010",
}
@Article{Winkler:2010:LED,
author = "Peter Winkler",
title = "{Legendre} expansion of the {Debye} interaction",
journal = j-IJQC,
volume = "110",
number = "15",
pages = "3129--3135",
month = dec,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22921",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Sep 2010",
}
@Article{Nesbet:2010:SDI,
author = "R. K. Nesbet",
title = "Six decades of interacting electrons",
journal = j-IJQC,
volume = "110",
number = "15",
pages = "3136--3139",
month = dec,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22798",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Aug 2010",
}
@Article{Levy:2010:SCS,
author = "Mel Levy",
title = "On the simple constrained-search reformulation of the
{Hohenberg--Kohn} theorem to include degeneracies and
more (1964--1979)",
journal = j-IJQC,
volume = "110",
number = "15",
pages = "3140--3144",
month = dec,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22895",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 Aug 2010",
}
@Article{Ritchie:2011:QMD,
author = "Burke Ritchie",
title = "Quantum molecular dynamics",
journal = j-IJQC,
volume = "111",
number = "1",
pages = "1--7",
month = jan,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22371",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:08 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Oct 2010",
}
@Article{Marrero-Ponce:2011:BES,
author = "Yovani Marrero-Ponce and Eugenio R. Mart{\'\i}nez and
Gerardo M. Casa{\~n}ola-Mart{\'\i}n and Facundo
P{\'e}rez-Gim{\'e}nez and Yunaimy Echever{\'\i}a
D{\'\i}az and Ramon Garcia-Domenech and Jos{\'e} E.
Rodriguez Brogues",
title = "Bond-extended stochastic and nonstochastic bilinear
indices. {I}. {QSPR\slash QSAR} applications to the
description of properties\slash activities of
small-medium size organic compounds",
journal = j-IJQC,
volume = "111",
number = "1",
pages = "8--34",
month = jan,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22392",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:08 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Oct 2010",
}
@Article{Palacios:2011:BKF,
author = "Jos{\'e} Luis Palacios and Jos{\'e} M. Renom",
title = "{Broder} and {Karlin}'s formula for hitting times and
the {Kirchhoff Index}",
journal = j-IJQC,
volume = "111",
number = "1",
pages = "35--39",
month = jan,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22396",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:08 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Oct 2010",
}
@Article{Ghosh:2011:WEH,
author = "Dulal C. Ghosh and Nazmul Islam",
title = "Whether electronegativity and hardness are manifest
two different descriptors of the one and the same
fundamental property of atoms --- a quest",
journal = j-IJQC,
volume = "111",
number = "1",
pages = "40--51",
month = jan,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22415",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:08 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Oct 2010",
}
@Article{Shi:2011:SIH,
author = "De-Heng Shi and Hui Liu and Jin-Feng Sun and Yu-Fang
Liu and Zun-Lue Zhu",
title = "Spectroscopic investigations on {HBr$^+$ (X\,$^2\Pi$)}
ion using {CCSD(T)} theory in combination with
cc-{pV5Z} basis set",
journal = j-IJQC,
volume = "111",
number = "1",
pages = "52--59",
month = jan,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22409",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:08 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Oct 2010",
}
@Article{Rowland:2011:CIW,
author = "Brad A. Rowland and Robert E. Wyatt",
title = "Computational investigation of wave packet scattering
in the complex plane: {Numerical} analytic continuation
techniques",
journal = j-IJQC,
volume = "111",
number = "1",
pages = "60--75",
month = jan,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22412",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:08 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Oct 2010",
}
@Article{Klein:2011:SFQ,
author = "D. J. Klein",
title = "Spin-free quantum electronic structure: {Its} second
quantization and para-{Fermionics}",
journal = j-IJQC,
volume = "111",
number = "1",
pages = "76--95",
month = jan,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22426",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:08 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Oct 2010",
}
@Article{Yue:2011:DFI,
author = "Yun Yue and Xiao-Jun Li",
title = "Density functional investigations of endohedral
metallofullerenes {TM@C$_{24}$ (TM $=$ Mn, Fe, Co, Ni,
Cu, and Zn)}",
journal = j-IJQC,
volume = "111",
number = "1",
pages = "96--102",
month = jan,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22393",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:08 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Oct 2010",
}
@Article{Diaz-Torrejon:2011:CTS,
author = "C. C. D{\'\i}az-Torrej{\'o}n and F.
Espinosa-Maga{\~n}a and Ilya G. Kaplan",
title = "Comparative theoretical study of the electron
affinities of the alkaline-earth clusters: {Be$_n$},
{Mg$_n$}, and {Ca$_n$} $(n = 2, 3)$",
journal = j-IJQC,
volume = "111",
number = "1",
pages = "103--110",
month = jan,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22387",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:08 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Oct 2010",
}
@Article{deOliveira:2011:TAT,
author = "Boaz Galdino de Oliveira and Regiane de C{\'a}ssia
Maritan Ugulino de Ara{\'u}jo and Elisa Soares Leite
and Mozart Neves Ramos",
title = "A theoretical analysis of topography and molecular
parameters of the {CFCl$_3$\dottedbond{}O$_3$} complex:
{Linear} and bifurcate halogen-oxygen bonding
interactions",
journal = j-IJQC,
volume = "111",
number = "1",
pages = "111--116",
month = jan,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22397",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:08 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Oct 2010",
}
@Article{Kang:2011:CSB,
author = "Lihua Kang",
title = "A comparison of the stereodynamics between {C($^1$ D)
H$_2$} and {C($^1$ D) HD} reactions",
journal = j-IJQC,
volume = "111",
number = "1",
pages = "117--122",
month = jan,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22399",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:08 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Oct 2010",
}
@Article{Li:2011:CSL,
author = "Wen-Zuo Li and Jian-Bo Cheng and Qing-Zhong Li and
Bao-An Gong and Jia-Zhong Sun",
title = "{CASPT2} study on low-lying states of {HBN} and {HNB}
radicals",
journal = j-IJQC,
volume = "111",
number = "1",
pages = "123--129",
month = jan,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22410",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:08 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Oct 2010",
}
@Article{Avci:2011:EDB,
author = "Davut Avci and Adi{\i}l Ba{\c{s}}o{\u{g}}lu and Yusuf
Atalay",
title = "Effects of different basis sets and donor-acceptor
groups on linear and second-order nonlinear optical
properties and molecular frontier orbital energies",
journal = j-IJQC,
volume = "111",
number = "1",
pages = "130--147",
month = jan,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22416",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:08 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Oct 2010",
}
@Article{Yaghobi:2011:NOP,
author = "M. Yaghobi and A. Koohi",
title = "Nonlinear optical properties of the {M @ C$_{60}$}
endohedrals {(M $=$ Cs, Li, and Na)}",
journal = j-IJQC,
volume = "111",
number = "1",
pages = "148--155",
month = jan,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22418",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:08 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Oct 2010",
}
@Article{Xu:2011:TSI,
author = "Shuhong Xu and Chunlei Wang and Yiping Cui",
title = "Theoretical study on influence of ligand and solvent
to {CdS} clusters",
journal = j-IJQC,
volume = "111",
number = "1",
pages = "156--164",
month = jan,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22427",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:08 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Oct 2010",
}
@Article{Mu:2011:DFI,
author = "Dan Mu and Wei-Xin Kong and Song Wang",
title = "A density functional investigation of the reaction
mechanism of {H$_2$ O} + {HCNO}",
journal = j-IJQC,
volume = "111",
number = "1",
pages = "165--173",
month = jan,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22745",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:08 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Aug 2010",
}
@Article{Erdogan:2011:ODSa,
author = "Rezan Erdogan and Mehmet Ferdi Fellah and Isik Onal",
title = "An {ONIOM} and {DFT} study of water adsorption on
rutile {TiO$_2$} (110) cluster",
journal = j-IJQC,
volume = "111",
number = "1",
pages = "174--181",
month = jan,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22400",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:08 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Oct 2010",
}
@Article{Wang:2011:DFT,
author = "Xiao-Qing Wang and Zhen-Yi Jiang and Jun-Qian Li and
Qing-Li He and San-Yan Chu",
title = "Density functional theory study of geometry and
stability of small {Zr$_n$} $(n = 2{\rm --}10)$
clusters",
journal = j-IJQC,
volume = "111",
number = "1",
pages = "182--190",
month = jan,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22402",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:08 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Oct 2010",
}
@Article{Felix:2011:DPH,
author = "Mart{\'\i}n F{\'e}lix and Alexander A. Voityuk",
title = "{DFT} performance for the hole transfer parameters in
{DNA} $\pi$ stacks",
journal = j-IJQC,
volume = "111",
number = "1",
pages = "191--201",
month = jan,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22419",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:08 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Oct 2010",
}
@Article{Delgado-Barrio:2011:P,
author = "Gerardo Delgado-Barrio and Jean Maruani and Piotr
Piecuch and Erkki Br{\"a}ndas",
title = "Preface",
journal = j-IJQC,
volume = "111",
number = "2",
pages = "203--204",
month = feb,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22768",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:09 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 Aug 2010",
}
@Article{Anonymous:2011:LPa,
author = "Anonymous",
title = "List of participants",
journal = j-IJQC,
volume = "111",
number = "2",
pages = "205--212",
month = feb,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22759",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:09 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "31 Aug 2010",
}
@Article{Defranceschi:2011:O,
author = "Mireille Defranceschi and Yves Ellinger and Olivier
Parisel and Fran{\c{c}}oise Pauzat",
title = "Obituary",
journal = j-IJQC,
volume = "111",
number = "2",
pages = "213--214",
month = feb,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22758",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:09 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Nov 2010",
}
@Article{Brandas:2011:SCP,
author = "Erkki J. Br{\"a}ndas",
title = "Some comments on the problem of decoherence",
journal = j-IJQC,
volume = "111",
number = "2",
pages = "215--224",
month = feb,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22737",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:09 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Nov 2010",
}
@Article{Durand:2011:TUF,
author = "Philippe Durand and Ivana Paidarov{\'a}",
title = "Towards a unified formulation of dynamics and
thermodynamics. {I}. {From} microscopic to macroscopic
time scales",
journal = j-IJQC,
volume = "111",
number = "2",
pages = "225--236",
month = feb,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22584",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:09 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Nov 2010",
}
@Article{Paidarova:2011:TUF,
author = "Ivana Paidarov{\'a} and Philippe Durand",
title = "Towards a unified formulation of dynamics and
thermodynamics {II}. {Dissipative} processes and
entropy production",
journal = j-IJQC,
volume = "111",
number = "2",
pages = "237--244",
month = feb,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22630",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:09 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Nov 2010",
}
@Article{Valdemoro:2011:STQ,
author = "C. Valdemoro and D. R. Alcoba and L. M. Tel and E.
P{\'e}rez-Romero",
title = "Some theoretical questions about the
{$G$}-particle-hole hypervirial equation",
journal = j-IJQC,
volume = "111",
number = "2",
pages = "245--255",
month = feb,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22678",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:09 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 Aug 2010",
}
@Article{Alcoba:2011:DAF,
author = "Diego R. Alcoba and Roberto C. Bochicchio and Luis
Lain and Alicia Torre",
title = "Domain-averaged {Fermi} hole and domain-restricted
reduced density matrices: a critical comparison",
journal = j-IJQC,
volume = "111",
number = "2",
pages = "256--262",
month = feb,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22579",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:09 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Nov 2010",
}
@Article{Crespo:2011:TSS,
author = "R. Crespo and M.-C. Piqueras and J. M. Aull{\'o} and
O. Tapia",
title = "A theoretical study of semiclassic models: {Toward} a
quantum mechanical representation of chemical
processes",
journal = j-IJQC,
volume = "111",
number = "2",
pages = "263--271",
month = feb,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22646",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:09 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Nov 2010",
}
@Article{Lefebvre:2011:ZWR,
author = "Roland Lefebvre and Osman Atabek",
title = "Zero-width resonances and exceptional points in
molecular photodissociation",
journal = j-IJQC,
volume = "111",
number = "2",
pages = "272--278",
month = feb,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22645",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:09 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Nov 2010",
}
@Article{Rashev:2011:RRR,
author = "Svetoslav Rashev and David C. Moule and Richard H.
Judge",
title = "The role of rotational relaxation in the intersystem
crossing between a triplet and a singlet electronic
state",
journal = j-IJQC,
volume = "111",
number = "2",
pages = "279--287",
month = feb,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22766",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:09 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Nov 2010",
}
@Article{Malinovskaya:2011:GEA,
author = "Svetlana V. Malinovskaya and Alexander V. Glushkov and
Olga Yu. Khetselius and Yury M. Lopatkin and Andrey V.
Loboda and Ludmila V. Nikola and Andrey A. Svinarenko
and Tat'Yana B. Perelygina",
title = "Generalized energy approach for calculating electron
collision cross-sections for multicharged ions in a
plasma: {Debye} shielding model",
journal = j-IJQC,
volume = "111",
number = "2",
pages = "288--296",
month = feb,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22698",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:09 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "31 Aug 2010",
}
@Article{Angulo:2011:GJD,
author = "J. C. Angulo and S. L{\'o}pez-Rosa and J. Antol{\'\i}n
and R. O. Esquivel",
title = "Generalized {Jensen} divergence analysis of atomic
electron densities in conjugated spaces",
journal = j-IJQC,
volume = "111",
number = "2",
pages = "297--306",
month = feb,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22728",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:09 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Nov 2010",
}
@Article{Scivetti:2011:TSW,
author = "Iv{\'a}n Scivetti and Jorge Kohanoff and Nikitas I.
Gidopoulos",
title = "On the treatment of singularities of the {Watson
Hamiltonian} for nonlinear molecules",
journal = j-IJQC,
volume = "111",
number = "2",
pages = "307--317",
month = feb,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22732",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:09 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Nov 2010",
}
@Article{Palazzetti:2011:SHR,
author = "Federico Palazzetti and Elango Munusamy and Andrea
Lombardi and Gaia Grossi and Vincenzo Aquilanti",
title = "Spherical and hyperspherical representation of
potential energy surfaces for intermolecular
interactions",
journal = j-IJQC,
volume = "111",
number = "2",
pages = "318--332",
month = feb,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22688",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:09 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Nov 2010",
}
@Article{Carmona-Novillo:2011:DDI,
author = "Estela Carmona-Novillo and Massimiliano Bartolomei and
Jes{\'u}s P{\'e}rez-R{\'\i}os and Jos{\'e}
Campos-Mart{\'\i}nez and Marta I. Hern{\'a}ndez",
title = "Diatom--diatom interactions: {Building} potential
energy surfaces and effect of intramolecular
vibrations",
journal = j-IJQC,
volume = "111",
number = "2",
pages = "333--341",
month = feb,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22680",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:09 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Nov 2010",
}
@Article{Halasz:2011:NET,
author = "G. J. Hal{\'a}sz and {\'A}. Vib{\'o}k",
title = "Numerical evidence of two aligned conical
intersections induced by the {Renner} effect in bent
{C$_2$ H} cation",
journal = j-IJQC,
volume = "111",
number = "2",
pages = "342--348",
month = feb,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22598",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:09 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Nov 2010",
}
@Article{Cacheiro:2011:CMC,
author = "Javier L{\'o}pez Cacheiro and Thomas Bondo Pedersen
and Berta Fern{\'a}ndez and Alfredo S{\'a}nchez {De
Mer{\'a}s} and Henrik Koch",
title = "The {CCSD(T)} model with {Cholesky} decomposition of
orbital energy denominators",
journal = j-IJQC,
volume = "111",
number = "2",
pages = "349--355",
month = feb,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22582",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:09 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Nov 2010",
}
@Article{Pelloni:2011:SGT,
author = "Stefano Pelloni and Paolo Lazzeretti",
title = "Stagnation graphs and topological models of
magnetic-field induced electron current density for
some small molecules in connection with their magnetic
symmetry",
journal = j-IJQC,
volume = "111",
number = "2",
pages = "356--367",
month = feb,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22658",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:09 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Nov 2010",
}
@Article{Barragan:2011:GPE,
author = "Patricia Barrag{\'a}n and Rita Prosmiti and Pablo
Villarreal and Gerardo Delgado-Barrio",
title = "Global potential energy surface for the ground
electronic state of {H}: a {DFT} approach",
journal = j-IJQC,
volume = "111",
number = "2",
pages = "368--374",
month = feb,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22641",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:09 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Sep 2010",
}
@Article{Medina:2011:FSA,
author = "J. S. Medina and R. Prosmiti and P. Villarreal and G.
Delgado-Barrio and J. V. Alem{\'a}n and B. Gonz{\'a}lez
and G. Winter",
title = "Filtered stress autocorrelation functions of liquid
water models",
journal = j-IJQC,
volume = "111",
number = "2",
pages = "375--386",
month = feb,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22681",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:09 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Nov 2010",
}
@Article{Velilla:2011:BSC,
author = "Luis Velilla and Miguel Paniagua and Alfredo Aguado",
title = "Basis set convergence of potential energy surfaces:
{Ground} electronic state of {H$_2$} and {H}",
journal = j-IJQC,
volume = "111",
number = "2",
pages = "387--399",
month = feb,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22588",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:09 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Sep 2010",
}
@Article{Hernando:2011:LAA,
author = "Alberto Hernando and Ricardo Mayol and Mart{\'\i} Pi
and Manuel Barranco and Ioannis S. K. Kerkines and
Aristides Mavridis",
title = "{Li} atoms attached to helium nanodroplets",
journal = j-IJQC,
volume = "111",
number = "2",
pages = "400--405",
month = feb,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22636",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:09 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Nov 2010",
}
@Article{DeLaraCastells:2011:MDS,
author = "Mar{\'\i}a Pilar {De Lara Castells} and Pablo
Villarreal and Gerardo Delgado-Barrio and Alexander O.
Mitrushchenkov",
title = "Microscopic description of small doped {$^3$He}
clusters through the full-configuration-interaction
nuclear orbital approach: {The}
{($^3$He)$_N$-Br$_2$(X)} case revisited",
journal = j-IJQC,
volume = "111",
number = "2",
pages = "406--415",
month = feb,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22627",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:09 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Nov 2010",
}
@Article{Varandas:2011:HFP,
author = "A. J. C. Varandas",
title = "Helium-fullerene pair interactions: an ab initio
study by perturbation theory and coupled cluster
methods",
journal = j-IJQC,
volume = "111",
number = "2",
pages = "416--429",
month = feb,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22749",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:09 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Sep 2010",
}
@Article{Bargueno:2011:MSW,
author = "Pedro Bargue{\~n}o and Ricardo P{\'e}rez de Tudela and
Isabel Gonzalo",
title = "{Mikheev--Smirnov--Wolfenstein} effect in chiral
molecules",
journal = j-IJQC,
volume = "111",
number = "2",
pages = "430--434",
month = feb,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22583",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:09 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Nov 2010",
}
@Article{Romanova:2011:SPD,
author = "Julia Romanova and Galia Madjarova and Alia Tadjer and
Natalia Gospodinova",
title = "Solvent polarity and dopant effect on the electronic
structure of the emeraldine salt",
journal = j-IJQC,
volume = "111",
number = "2",
pages = "435--443",
month = feb,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22703",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:09 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Nov 2010",
}
@Article{Torres:2011:TSS,
author = "M. B. Torres and E. M. Fern{\'a}ndez and L. C.
Balb{\'a}s",
title = "Theoretical study of the structural and electronic
properties of aggregates, wires, and bulk phases formed
from {M@Si$_{16}$} superatoms {(M $=$ Sc$^-$, Ti,
V$^+$)}",
journal = j-IJQC,
volume = "111",
number = "2",
pages = "444--462",
month = feb,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22750",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:09 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Nov 2010",
}
@Article{Navarro:2011:TES,
author = "Jes{\'u}s Navarro and Rafael Guardiola",
title = "Thermal effects on small para-hydrogen clusters",
journal = j-IJQC,
volume = "111",
number = "2",
pages = "463--471",
month = feb,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22575",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:09 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Nov 2010",
}
@Article{PerezDeTudela:2011:TDE,
author = "R. {P{\'e}rez De Tudela} and M. M{\'a}rquez-Mijares
and T. Gonz{\'a}lez-Lezana and O. Roncero and S.
Miret-Art{\'e}s and G. Delgado-Barrio and P.
Villarreal",
title = "Temperature dependence of the energetics and structure
for the {Ar} dimer and trimer",
journal = j-IJQC,
volume = "111",
number = "2",
pages = "472--479",
month = feb,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22729",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:09 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Nov 2010",
}
@Article{Wang:2011:NEI,
author = "Zhi-Ping Wang and Phuong Mai Dinh and Paul Gerhard
Reinhard and Eric Suraud and Feng Shou Zhang",
title = "Nonadiabatic effects in the irradiation of ethylene",
journal = j-IJQC,
volume = "111",
number = "2",
pages = "480--486",
month = feb,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22656",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:09 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Nov 2010",
}
@Article{Bene:2011:ITC,
author = "E. Bene and G. J. Hal{\'a}sz and {\'A}. Vib{\'o}k and
L. F. Errea and L. M{\'e}ndez and I. Rabad{\'a}n and M.
C. Bacchus-Montabonel",
title = "Ab initio treatment of charge exchange in {H$^+$} +
{CH} collisions",
journal = j-IJQC,
volume = "111",
number = "2",
pages = "487--492",
month = feb,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22726",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:09 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 Aug 2010",
}
@Article{Lucas:2011:ITA,
author = "Jose Maria Lucas and Jaime de Andr{\'e}s and Margarita
Albert{\'\i} and Josep Maria Bofill and Antonio
Aguilar-Navarro",
title = "An ab initio theoretical approach to the gas phase
decomposition of {C$_3$ H$_7^+$} produced in ground
state {Li$^+$} + i {-C$_3$ H$_7$ Cl} collisions",
journal = j-IJQC,
volume = "111",
number = "2",
pages = "493--504",
month = feb,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22668",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:09 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Nov 2010",
}
@Article{Nest:2011:CEE,
author = "M. Nest",
title = "Can electron equilibration in excited {Na$_8$}
clusters be interpreted as thermalization?",
journal = j-IJQC,
volume = "111",
number = "2",
pages = "505--509",
month = feb,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22563",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:09 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Nov 2010",
}
@Article{Fernandez:2011:FPS,
author = "Eva M. Fern{\'a}ndez and Maria B. Torres and Luis C.
Balb{\'a}s",
title = "First principles study of {CO} adsorption--{CO$_2$}
desorption mechanisms on oxidized doped-gold cationic
clusters {MAu$_n$O (M $=$ Ti, Fe; $n = 1, 4{\rm --}7$;
$m = 1{\rm --}2$)}",
journal = j-IJQC,
volume = "111",
number = "2",
pages = "510--519",
month = feb,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22667",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:09 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Sep 2010",
}
@Article{Bacchus-Montabonel:2011:AEC,
author = "M. C. Bacchus-Montabonel and Y. S. Tergiman and D.
Talbi",
title = "Anisotropic effect in collisions of ions with
biomolecules",
journal = j-IJQC,
volume = "111",
number = "2",
pages = "520--527",
month = feb,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22542",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:09 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Nov 2010",
}
@Article{Dai:2011:DFTa,
author = "Guo-Liang Dai and Chuan-Feng Wang and Yan-Xian Jin and
Ai-Guo Zhong",
title = "A density functional theory study on the reactions of
{Y} atom and {Y$^+$} cation with carbonyl sulfide",
journal = j-IJQC,
volume = "111",
number = "3",
pages = "529--538",
day = "5",
month = mar,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22398",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:09 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Dec 2009",
}
@Article{Furtuna:2011:OMA,
author = "Renata Furtuna and Silvia Curteanu and Maria Cazacu",
title = "Optimization methodology applied to feed-forward
artificial neural network parameters",
journal = j-IJQC,
volume = "111",
number = "3",
pages = "539--553",
day = "5",
month = mar,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22423",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:09 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Dec 2009",
}
@Article{Shi:2011:SIA,
author = "De-Heng Shi and Hui Liu and Xiao-Niu Zhang and
Jin-Feng Sun and Yu-Fang Liu and Zun-Lue Zhu",
title = "Spectroscopic investigations on {AlH(X$^1\Sigma^+$)}
radical using multireference configuration interaction
theory in combination with correlation-consistent
quintuple basis set augmented with diffuse functions",
journal = j-IJQC,
volume = "111",
number = "3",
pages = "554--562",
day = "5",
month = mar,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22433",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:09 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Dec 2009",
}
@Article{Peach:2011:ECD,
author = "Michael J. G. Peach and David J. Tozer and Nicholas C.
Handy",
title = "Exchange and correlation in density functional theory
and quantum chemistry",
journal = j-IJQC,
volume = "111",
number = "3",
pages = "563--569",
day = "5",
month = mar,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22442",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:09 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "9 Dec 2009",
}
@Article{Li:2011:NSE,
author = "Zhi-Feng Li and Yuan-Cheng Zhu and Guo-Fang Zuo and
Hui-An Tang and Hong-Y{\"u} Li",
title = "A novel single-electron sodium bond system of
{H$_3$C\dottedbond{}NaY (Y $=$ H, OH, F, CCH, CN, and
NC)}",
journal = j-IJQC,
volume = "111",
number = "3",
pages = "570--577",
day = "5",
month = mar,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22445",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:09 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Dec 2009",
}
@Article{Nowroozi:2011:CBI,
author = "Alireza Nowroozi and Hossain Roohi and Mohammad Sadegh
Sadeghi Ghoogheri and Mohseneh Sheibaninia",
title = "The competition between the intramolecular hydrogen
bond and $\pi$-electron delocalization in
trifluoroacetylacetone --- a theoretical study",
journal = j-IJQC,
volume = "111",
number = "3",
pages = "578--585",
day = "5",
month = mar,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22129",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:09 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Dec 2009",
}
@Article{Nowroozi:2011:CTP,
author = "Alireza Nowroozi and Hossein Roohi and Mohseneh
Sheibaninia and Mohammad Sadegh Sadeghi Ghoogheri and
Heidar Raissi",
title = "Conformational and tautomeric preferences in
3-aminoacrylaldehyde: a theoretical study",
journal = j-IJQC,
volume = "111",
number = "3",
pages = "586--595",
day = "5",
month = mar,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22144",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:09 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "9 Dec 2009",
}
@Article{Wei:2011:DFT,
author = "Donghui Wei and Mingsheng Tang and Wenjing Zhang and
Jing Zhao and Ling Sun and Chufeng Zhao and Homgming
Wang",
title = "A density functional theory study of the
enantioselective reduction of prochiral ketones
promoted by chiral spiroborate esters",
journal = j-IJQC,
volume = "111",
number = "3",
pages = "596--605",
day = "5",
month = mar,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22307",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:09 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 Nov 2009",
}
@Article{Mondal:2011:TSS,
author = "Bhaskar Mondal and Deepanwita Ghosh and Abhijit K.
Das",
title = "Theoretical study of {[Si,O,C,O]} species:
{Prediction} of new species on triplet potential energy
surface",
journal = j-IJQC,
volume = "111",
number = "3",
pages = "606--615",
day = "5",
month = mar,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22420",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:09 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "9 Dec 2009",
}
@Article{Cysewski:2011:NNN,
author = "Piotr Cysewski",
title = "Nonadditive nature of nucleobases interactions in
model {d(GpG)} dinucleotide steps",
journal = j-IJQC,
volume = "111",
number = "3",
pages = "616--623",
day = "5",
month = mar,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22435",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:09 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "9 Dec 2009",
}
@Article{Metropoulos:2011:CMA,
author = "Aristophanes Metropoulos",
title = "Can methylene amidogene and its isomers be formed by a
concerted reaction?",
journal = j-IJQC,
volume = "111",
number = "3",
pages = "624--630",
day = "5",
month = mar,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22438",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:09 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Nov 2009",
}
@Article{Tian:2011:ISP,
author = "Zhimei Tian and Chongfu Song and Quanxin Li",
title = "Ab initio study of the potential energy surface and
product branching ratios for the reaction of {O($^1$
D)} with {CH$_3$ CH$_2$ Br}",
journal = j-IJQC,
volume = "111",
number = "3",
pages = "631--643",
day = "5",
month = mar,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22444",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:09 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Dec 2009",
}
@Article{Wang:2011:CSM,
author = "Wenliang Wang and Jingfan Xin and Yue Zhang and Weina
Wang and Yanxia Lu",
title = "Computational study on the mechanism for the gas-phase
reaction of dimethyl disulfide with {OH}",
journal = j-IJQC,
volume = "111",
number = "3",
pages = "644--651",
day = "5",
month = mar,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22446",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:09 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "9 Dec 2009",
}
@Article{Gaied:2011:MBE,
author = "W. Gaied and M. Ben El Hadj Rhouma",
title = "Many-body effects on structures of small {Ca$^{2+}$
Ar$_n$} clusters",
journal = j-IJQC,
volume = "111",
number = "3",
pages = "652--660",
day = "5",
month = mar,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22421",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:09 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Dec 2009",
}
@Article{Radhakrishnan:2011:LEE,
author = "N. Radhakrishnan and A. John Peter",
title = "Laser effects in excitons in a quantum wire",
journal = j-IJQC,
volume = "111",
number = "3",
pages = "661--668",
day = "5",
month = mar,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22422",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:09 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Dec 2009",
}
@Article{Hao:2011:TAS,
author = "Hua Hao and Han-Xing Liu and Xin-Min Min and Shi-Xi
Ouyang",
title = "Theoretical analysis on the structure of {Nb}-doped
{SrBi$_4$ Ti$_4$ O$_{15}$}",
journal = j-IJQC,
volume = "111",
number = "3",
pages = "669--674",
day = "5",
month = mar,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22424",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:09 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "9 Dec 2009",
}
@Article{Wang:2011:TSI,
author = "Wenjun Wang and Wenjing Li and Qingzhong Li",
title = "Theoretical study of the interaction between
{LiNH$_2$} and {HMgH}",
journal = j-IJQC,
volume = "111",
number = "3",
pages = "675--681",
day = "5",
month = mar,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22440",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:09 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "9 Dec 2009",
}
@Article{Branken:2011:DFT,
author = "D. J. Branken and G. Lachmann and H. M. Krieg and O.
S. L. Bruinsma",
title = "A density-functional theory approach to the separation
of {K$_2$ ZrF$_6$} and {K$_2$ HfF$_6$} via fractional
crystallization",
journal = j-IJQC,
volume = "111",
number = "3",
pages = "682--693",
day = "5",
month = mar,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22448",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:09 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 Nov 2009",
}
@Article{Gurgel:2011:BPP,
author = "Maria F. C. Gurgel and M{\'a}rio L. Moreira and Elaine
C. Paris and Jos{\'e} W. M. Espinosa and Paulo S.
Pizani and Jos{\'e} A. Varela and Elson Longo",
title = "{BaZrO$_3$} photoluminescence property: an ab initio
analysis of structural deformation and symmetry
changes",
journal = j-IJQC,
volume = "111",
number = "3",
pages = "694--701",
day = "5",
month = mar,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22450",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:09 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 Nov 2009",
}
@Article{Koizumi:2011:TSE,
author = "Kenichi Koizumi and Mitsuo Shoji and Kizashi Yamaguchi
and Haruki Nakamura and Yu Takano",
title = "Theoretical studies on electronic structure and
magnetic properties of mixed-valence uteroferrin active
site",
journal = j-IJQC,
volume = "111",
number = "3",
pages = "702--710",
day = "5",
month = mar,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22394",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:09 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Dec 2009",
}
@Article{Kostjukov:2011:CEC,
author = "V. V. Kostjukov and N. M. Khomytova and A. A.
Hernandez Santiago and R. Licona Ibarra and D. B.
Davies and M. P. Evstigneev",
title = "Calculation of the electrostatic charges and energies
for intercalation of aromatic drug molecules with
{DNA}",
journal = j-IJQC,
volume = "111",
number = "3",
pages = "711--721",
day = "5",
month = mar,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22451",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:09 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "9 Dec 2009",
}
@Article{Sauer:2011:DMB,
author = "Stephan P. A. Sauer",
title = "{David M. Bishop}: Esteemed colleague and dear
friend",
journal = j-IJQC,
volume = "111",
number = "4",
pages = "723--724",
month = mar,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22825",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:09 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
series = "15",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "31 Aug 2010",
}
@Article{Anonymous:2011:DMBa,
author = "Anonymous",
title = "{David M. Bishop} Curriculum Vitae",
journal = j-IJQC,
volume = "111",
number = "4",
pages = "725--725",
month = mar,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22826",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:09 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
series = "15",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 Sep 2010",
}
@Article{Anonymous:2011:DMBb,
author = "Anonymous",
title = "{David M. Bishop}",
journal = j-IJQC,
volume = "111",
number = "4",
pages = "726--735",
month = mar,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22827",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:09 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
series = "15",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Sep 2010",
}
@Article{Sauer:2011:CRV,
author = "S. P. A. Sauer and I. Paidarov{\'a} and J. Oddershede
and K. L. Bak and J. F. Ogilvie",
title = "Calculated rotational and vibrational $g$ factors of
{LiH X\,$^1\Sigma^+$} and evaluation of parameters in
radial functions from rotational and
vibration-rotational spectra",
journal = j-IJQC,
volume = "111",
number = "4",
pages = "736--752",
month = mar,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22666",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:09 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
series = "15",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 May 2010",
}
@Article{McCarthy:2011:EPE,
author = "Shane P. McCarthy and Ajit J. Thakkar",
title = "Electron-pair extracule densities for low-lying
excited states of {He} and {Li$^+$}",
journal = j-IJQC,
volume = "111",
number = "4",
pages = "753--759",
month = mar,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22727",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:09 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
series = "15",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "31 Aug 2010",
}
@Article{Rizzo:2011:DBA,
author = "Antonio Rizzo and Chiara Cappelli",
title = "{David Bishop}'s approach to vibrational dynamic
contributions to molecular properties: {Application} to
{Jones} and magnetoelectric birefringences in diatomic
molecules",
journal = j-IJQC,
volume = "111",
number = "4",
pages = "760--771",
month = mar,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22813",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:09 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
series = "15",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "31 Aug 2010",
}
@Article{Caputo:2011:GDB,
author = "M. C. Caputo and P. Lazzeretti",
title = "Geometry distortion of the benzene molecule in a
strong magnetic field",
journal = j-IJQC,
volume = "111",
number = "4",
pages = "772--779",
month = mar,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22812",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:09 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
series = "15",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "31 Aug 2010",
}
@Article{Inerbaev:2011:TSS,
author = "Talgat M. Inerbaev and Feng Long Gu and Hiroshi
Mizuseki and Yoshiyuki Kawazoe",
title = "Theoretical study of solvent effect on the structure,
first electronic excited state, and nonlinear optical
properties of substituted stilbazolium cations",
journal = j-IJQC,
volume = "111",
number = "4",
pages = "780--787",
month = mar,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22882",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:09 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
series = "15",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "31 Aug 2010",
}
@Article{Karamanis:2011:SDC,
author = "Panaghiotis Karamanis and Claude Pouchan",
title = "On the shape dependence of cluster
(hyper)polarizabilities. {A} combined ab initio and
{DFT} study on large fullerene--like gallium arsenide
semiconductor clusters",
journal = j-IJQC,
volume = "111",
number = "4",
pages = "788--796",
month = mar,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22854",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:09 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
series = "15",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "31 Aug 2010",
}
@Article{Ehinon:2011:PCN,
author = "Daniel Ehinon and Isabelle Baraille and Michel
R{\'e}rat",
title = "Polarizabilities of carbon nanotubes: {Importance} of
the crystalline orbitals relaxation in presence of an
electric field",
journal = j-IJQC,
volume = "111",
number = "4",
pages = "797--806",
month = mar,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22858",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:09 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
series = "15",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "31 Aug 2010",
}
@Article{Maroulis:2011:BLD,
author = "George Maroulis",
title = "Bond length dependence of the polarizability and
hyperpolarizability of boron hydride",
journal = j-IJQC,
volume = "111",
number = "4",
pages = "807--818",
month = mar,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22788",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:09 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
series = "15",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Sep 2010",
}
@Article{Mazur:2011:DTS,
author = "Grzegorz Mazur and Marcin Makowski and Rados{\l}aw
W{\l}odarczyk and Yuriko Aoki",
title = "Dressed {TDDFT} study of low-lying electronic excited
states in selected linear polyenes and
diphenylopolyenes",
journal = j-IJQC,
volume = "111",
number = "4",
pages = "819--825",
month = mar,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22876",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:09 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
series = "15",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Sep 2010",
}
@Article{Pipolo:2011:CFE,
author = "Silvio Pipolo and Roberto Cammi and Antonio Rizzo and
Chiara Cappelli and Benedetta Mennucci and Jacopo
Tomasi",
title = "Cavity field effects within a polarizable continuum
model of solvation: {Application} to the calculation of
electronic circular dichroism spectra of
{R}-(+)-3-methyl-cyclopentanone",
journal = j-IJQC,
volume = "111",
number = "4",
pages = "826--838",
month = mar,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22804",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:09 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
series = "15",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Sep 2010",
}
@Article{Kirtman:2011:CMT,
author = "Bernard Kirtman and Josep M. Luis",
title = "On the contribution of mixed terms in response
function treatment of vibrational nonlinear optical
properties",
journal = j-IJQC,
volume = "111",
number = "4",
pages = "839--847",
month = mar,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22880",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:09 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
series = "15",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 Sep 2010",
}
@Article{Taubert:2011:APC,
author = "Stefan Taubert and Ville R. I. Kaila and Dage
Sundholm",
title = "Aromatic pathways in conjugated rings connected by
single bonds",
journal = j-IJQC,
volume = "111",
number = "4",
pages = "848--857",
month = mar,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22869",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:09 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
series = "15",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "31 Aug 2010",
}
@Article{Gao:2011:GNU,
author = "Bin Gao and Andreas J. Thorvaldsen and Kenneth Ruud",
title = "{GEN1INT}: a unified procedure for the evaluation of
one-electron integrals over {Gaussian} basis functions
and their geometric derivatives",
journal = j-IJQC,
volume = "111",
number = "4",
pages = "858--872",
month = mar,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22886",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:09 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
series = "15",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "31 Aug 2010",
}
@Article{Cybulski:2011:VCG,
author = "S{\l}awomir M. Cybulski",
title = "Vibrational corrections to geometry and nuclear
shielding constants of cytosine",
journal = j-IJQC,
volume = "111",
number = "4",
pages = "873--879",
month = mar,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22868",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:09 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
series = "15",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Sep 2010",
}
@Article{Kanoun:2011:CSO,
author = "Mohammed Benali Kanoun and Beno{\^\i}t Champagne",
title = "Calculating the second-order nonlinear optical
susceptibilities of 3-methyl-4-nitropyridine
{$N$}-oxide, 2-carboxylic acid-4-nitropyridine-1-oxide,
2-methyl-4-nitroaniline, and $m$-nitroaniline
crystals",
journal = j-IJQC,
volume = "111",
number = "4",
pages = "880--890",
month = mar,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22852",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:09 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
series = "15",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Sep 2010",
}
@Article{Koch:2011:SED,
author = "Volker Koch and Dirk Andrae",
title = "Static electric dipole polarizabilities for
isoelectronic sequences",
journal = j-IJQC,
volume = "111",
number = "4",
pages = "891--903",
month = mar,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22911",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:09 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
series = "15",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Oct 2010",
}
@Article{Sylvester-Hvid:2011:ISC,
author = "Kristian O. Sylvester-Hvid and Kurt V. Mikkelsen and
Mark A. Ratner",
title = "The iterative self-consistent reaction-field method:
{The} refractive index of pure water",
journal = j-IJQC,
volume = "111",
number = "4",
pages = "904--913",
month = mar,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22897",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:09 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
series = "15",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 Sep 2010",
}
@Article{Zou:2011:DSA,
author = "Xiu-Juan Zou and Kai Ning Ding and Yong Fan Zhang and
Jun Qian Li",
title = "A {DFT} study of acetonitrile adsorption and
decomposition on the {TiO$_2$} (110) surface",
journal = j-IJQC,
volume = "111",
number = "5",
pages = "915--922",
month = apr,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22454",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:10 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Jan 2010",
}
@Article{Patoary:2011:EII,
author = "M. A. R. Patoary and M. Alfaz Uddin and A. K. F. Haque
and M. Shahjahan and A. K. Basak and B. C. Saha",
title = "Electron impact ionization in {K-}, {L-}, and
{M}-shells of atomic targets",
journal = j-IJQC,
volume = "111",
number = "5",
pages = "923--936",
month = apr,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22456",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:10 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Dec 2009",
}
@Article{Alcoba:2011:CCE,
author = "D. R. Alcoba and L. M. Tel and E. P{\'e}rez-Romero and
C. Valdemoro",
title = "Convergence and computational efficiency enhancements
in the iterative solution of the {$G$}-particle-hole
hypervirial equation",
journal = j-IJQC,
volume = "111",
number = "5",
pages = "937--949",
month = apr,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22458",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:10 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Jan 2010",
}
@Article{Hirate:2011:QEC,
author = "Hiroshi Hirate and Yuki Saito and Ippei Nakaya and
Hiroshi Sawai and Hiroshi Yukawa and Masahiko Morinaga
and Hiromi Nakai",
title = "Quantitative evaluation of catalytic effect of metal
chlorides on the decomposition reaction of
{NaAlH$_4$}",
journal = j-IJQC,
volume = "111",
number = "5",
pages = "950--960",
month = apr,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22459",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:10 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 Jan 2010",
}
@Article{Roohi:2011:ISS,
author = "Hossein Roohi and Sotoodeh Bagheri",
title = "Influence of substitution on the strength and nature
of {CH\dottedbond{}N} hydrogen bond in {XCCH
\dottedbond{}NH$_3$} complexes",
journal = j-IJQC,
volume = "111",
number = "5",
pages = "961--969",
month = apr,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22460",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:10 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Jan 2010",
}
@Article{Guirao:2011:SRA,
author = "Juan L. G. Guirao and Juan A. Vera",
title = "Stability of the {Rydberg} atom in the crossed
magnetic and electric fields",
journal = j-IJQC,
volume = "111",
number = "5",
pages = "970--977",
month = apr,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22462",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:10 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Feb 2010",
}
@Article{Cao:2011:RSS,
author = "Zhi Cao and Bo Liao and Renfa Li and Jiawei Luo and
Wen Zhu",
title = "{RNA} secondary structure alignment based on an
extended binary coding method",
journal = j-IJQC,
volume = "111",
number = "5",
pages = "978--982",
month = apr,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22464",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:10 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Jan 2010",
}
@Article{Li:2011:EAP,
author = "Rui Li and Li-Hua Gan and Qun Hui and Qian Li",
title = "The effects of atom pyramidalization and square
distribution on the stability of {F$_4$F$_6$-(BN)$_n$}
polyhedrons",
journal = j-IJQC,
volume = "111",
number = "5",
pages = "983--990",
month = apr,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22467",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:10 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Dec 2009",
}
@Article{Niu:2011:TSI,
author = "Yuzhong Niu and Shengyu Feng and Rongjun Qu and
Yunqiao Ding and Dengxu Wang and Yike Wang",
title = "Theoretical study on the interaction of sulfur- and
aminopyridine-containing chelating resins with {Hg(II)}
and {Pb(II)}",
journal = j-IJQC,
volume = "111",
number = "5",
pages = "991--1001",
month = apr,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22471",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:10 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Jan 2010",
}
@Article{Exner:2011:CIP,
author = "Thomas E. Exner",
title = "Critical investigation on the pseudobond approach for
{QM\slash MM} and fragment-based {QM} methods",
journal = j-IJQC,
volume = "111",
number = "5",
pages = "1002--1012",
month = apr,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22473",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:10 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Jan 2010",
}
@Article{Ebrahimi:2011:SER,
author = "A. Ebrahimi and S. M. Habibi-Khorassani and M.
Doosti",
title = "Substituent effects on {S$_N$} 2 reaction between
substituted benzyl chloride and chloride ion in gas
phase",
journal = j-IJQC,
volume = "111",
number = "5",
pages = "1013--1024",
month = apr,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22474",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:10 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Feb 2010",
}
@Article{Bjorkman:2011:ASB,
author = "Torbj{\"o}rn Bj{\"o}rkman and Oscar Gr{\aa}n{\"a}s",
title = "Adaptive smearing for {Brillouin} zone integration",
journal = j-IJQC,
volume = "111",
number = "5",
pages = "1025--1030",
month = apr,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22476",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:10 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Jan 2010",
}
@Article{Wang:2011:SAT,
author = "Hong-Jian Wang and Paul v. R. Schleyer and Judy I. Wu
and Yan Wang and Hai-Jun Wang",
title = "A study of aromatic three membered rings",
journal = j-IJQC,
volume = "111",
number = "5",
pages = "1031--1038",
month = apr,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22453",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:10 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Jan 2010",
}
@Article{Fan:2011:DSS,
author = "Min Fan and Shi-Ling Sun and Yong-Qing Qiu and
Xiao-Dong Liu and Zhong-Min Su",
title = "{DFT} study on the second-order nonlinear optical
property of 12-vertex close-carborane derivatives",
journal = j-IJQC,
volume = "111",
number = "5",
pages = "1039--1047",
month = apr,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22455",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:10 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Jan 2010",
}
@Article{Yang:2011:NIP,
author = "Yinling Yang and Dongling Wu and Dianzeng Jia and Lang
Liu and Anjie Liu",
title = "New insight into the photochromic mechanism of
1,3-diphenyl-4-(4-fluoro)benzal-5-pyrazolone {N}
(4)-phenyl semicarbazone",
journal = j-IJQC,
volume = "111",
number = "5",
pages = "1048--1054",
month = apr,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22457",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:10 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Jan 2010",
}
@Article{Lu:2011:TSMa,
author = "Xiu Hui Lu and Xin Che and Le Yi Shi and Jun Feng Han
and Zhen Xia Lian",
title = "Theoretical study of mechanism of cycloaddition
reaction between dichloro-germylene carbene {(Cl$_2$ Ge
C:)} and aldehyde",
journal = j-IJQC,
volume = "111",
number = "5",
pages = "1055--1063",
month = apr,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22465",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:10 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Feb 2010",
}
@Article{Jin:2011:DSR,
author = "Ruifa Jin and Hongzheng Bao",
title = "A {DFT} study on the radical scavenging activity of
hydroxyanthraquinone derivatives in rhubarb",
journal = j-IJQC,
volume = "111",
number = "5",
pages = "1064--1071",
month = apr,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22466",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:10 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Jan 2010",
}
@Article{Li:2011:ISS,
author = "Qingzhong Li and Lixia Jiang and Xilin Wang and Wenzuo
Li and Jianbo Cheng and Jiazhong Sun",
title = "Ab initio study of the structure, cooperativity, and
vibrational properties in the mixed hydrogen-bonded
trimers of hydrogen isocyanide and water",
journal = j-IJQC,
volume = "111",
number = "5",
pages = "1072--1080",
month = apr,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22469",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:10 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Jan 2010",
}
@Article{Wen:2011:QCS,
author = "Zhengcheng Wen and Zhihua Wang and Jiangrong Xu and
Junhu Zhou and Kefa Cen",
title = "Quantum chemistry study on the mechanism of the
reaction between ozone and {2,3,7,8-TCDD}",
journal = j-IJQC,
volume = "111",
number = "5",
pages = "1081--1091",
month = apr,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22623",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:10 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Jun 2010",
}
@Article{Sulatha:2011:ICG,
author = "M. S. Sulatha and U. Natarajan",
title = "Ab initio calculations of the geometry and
polarizabilities of bisphenyls having aliphatic
substituents",
journal = j-IJQC,
volume = "111",
number = "5",
pages = "1092--1100",
month = apr,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22687",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:10 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Jun 2010",
}
@Article{Radhakrishnan:2011:EMF,
author = "N. Radhakrishnan and A. John Peter",
title = "Effect of magnetic field on diamagnetic susceptibility
of two interacting electrons in a quantum dot",
journal = j-IJQC,
volume = "111",
number = "5",
pages = "1101--1107",
month = apr,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22461",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:10 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Jan 2010",
}
@Article{Burileanu:2011:LFD,
author = "L. M. Burileanu and E. C. Niculescu",
title = "Laser field dependence of intersubband transition in
inverse {V}-shaped quantum wells",
journal = j-IJQC,
volume = "111",
number = "5",
pages = "1108--1114",
month = apr,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22463",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:10 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Jan 2010",
}
@Article{Liu:2011:TIS,
author = "Yan Liu and Hongchen Du and Guixiang Wang and Xuedong
Gong and Lianjun Wang and Heming Xiao",
title = "Theoretical investigation of solvent effects on
tautomeric equilibrium of 2-diazo-4,6-dinitrophenol",
journal = j-IJQC,
volume = "111",
number = "5",
pages = "1115--1126",
month = apr,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22468",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:10 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Jan 2010",
}
@Article{Silvi:2011:I,
author = "B. Silvi and L. A. Eriksson",
title = "Introduction",
journal = j-IJQC,
volume = "111",
number = "6",
pages = "1127--1127",
month = may,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22863",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:10 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "31 Aug 2010",
}
@Article{Anonymous:2011:LPb,
author = "Anonymous",
title = "List of participants",
journal = j-IJQC,
volume = "111",
number = "6",
pages = "1128--1130",
month = may,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22864",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:10 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Sep 2010",
}
@Article{Kosinova:2011:HAA,
author = "Pavl{\'\i}na Ko{\v{s}}inov{\'a} and Florent {Di Meo}
and El Hassane Anouar and Jean-Luc Duroux and Patrick
Trouillas",
title = "{H}-atom acceptor capacity of free radicals used in
antioxidant measurements",
journal = j-IJQC,
volume = "111",
number = "6",
pages = "1131--1142",
month = may,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22555",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:10 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Mar 2010",
}
@Article{Trouillas:2011:TUP,
author = "Patrick Trouillas and Jacqueline Berg{\`e}s and
Chantal Hou{\'e}e-L{\'e}vin",
title = "Toward understanding the protein oxidation processes:
$\cdot${OH} addition on tyrosine, phenylalanine, or
methionine?",
journal = j-IJQC,
volume = "111",
number = "6",
pages = "1143--1151",
month = may,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22556",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:10 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Mar 2010",
}
@Article{Marino:2011:IMC,
author = "Tiziana Marino and Nino Russo and Marirosa Toscano",
title = "Interaction of the {Mn$^{2+}$}, {Co$^{2+}$},
{Ni$^{2+}$}, and {Zn$^{2+}$} with prion protein {HGGGW}
pentapeptide model",
journal = j-IJQC,
volume = "111",
number = "6",
pages = "1152--1162",
month = may,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22682",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:10 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Jun 2010",
}
@Article{Lattelais:2011:SGI,
author = "M. Lattelais and O. Risset and J. Pilme and F. Pauzat
and Y. Ellinger and F. Sirotti and M. Silly and Ph.
Parent and C. Laffon",
title = "The survival of glycine in interstellar ices: a
coupled investigation using {NEXAFS} experiments and
theoretical calculations",
journal = j-IJQC,
volume = "111",
number = "6",
pages = "1163--1171",
month = may,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22609",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:10 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 May 2010",
}
@Article{Mavromoustakos:2011:PIL,
author = "Thomas Mavromoustakos and Petros Chatzigeorgiou and
Catherine Koukoulitsa and Serdar Durdagi",
title = "Partial interdigitation of lipid bilayers",
journal = j-IJQC,
volume = "111",
number = "6",
pages = "1172--1183",
month = may,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22610",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:10 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Jun 2010",
}
@Article{Musa:2011:NNA,
author = "Klefah A. K. Musa and Viraja R. Palwai and Leif A.
Eriksson",
title = "New nonsteroidal anti-inflammatory molecules with
reduced photodegradation side effects and enhanced
{COX}-2 selectivity",
journal = j-IJQC,
volume = "111",
number = "6",
pages = "1184--1195",
month = may,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22649",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:10 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Jun 2010",
}
@Article{Rodrigues:2011:QMS,
author = "Tiago Rodrigues and Daniel J. V. A. {Dos Santos} and
Rui Moreira and Francisca Lopes and Rita C. Guedes",
title = "A quantum mechanical study of novel potential
inhibitors of cytochrome bc$_1$ as antimalarial
compounds",
journal = j-IJQC,
volume = "111",
number = "6",
pages = "1196--1207",
month = may,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22741",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:10 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "31 Aug 2010",
}
@Article{Cerqueira:2011:VIV,
author = "N. M. F. S. A. Cerqueira and J. Ribeiro and P. A.
Fernandes and M. J. Ramos",
title = "{vsLab} --- an implementation for virtual
high-throughput screening using {AutoDock} and {VMD}",
journal = j-IJQC,
volume = "111",
number = "6",
pages = "1208--1212",
month = may,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22738",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:10 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "31 Aug 2010",
}
@Article{deCourcy:2011:IWA,
author = "Beno{\^\i}t de Courcy and Jean-Pierre Dognon and
Carine Clavagu{\'e}ra and Nohad Gresh and Jean-Philip
Piquemal",
title = "Interactions within the alcohol dehydrogenase
{Zn(II)-metalloenzyme} active site: {Interplay} between
subvalence, electron correlation\slash dispersion, and
charge transfer\slash induction effects",
journal = j-IJQC,
volume = "111",
number = "6",
pages = "1213--1221",
month = may,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22760",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:10 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Jun 2010",
}
@Article{Lerner:2011:MCF,
author = "Dan A. Lerner and Doroth{\'e}e Berthomieu and Elaine
R. Maia",
title = "Modeling of the conformational flexibility and {E}
\slash {Z} isomerism of thiazoximic acid and
cefotaxime",
journal = j-IJQC,
volume = "111",
number = "6",
pages = "1222--1238",
month = may,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22828",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:10 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Jan 2011",
}
@Article{Ohanessian:2011:RPZ,
author = "Gilles Ohanessian and Delphine Picot and Gilles
Frison",
title = "Reactivity of polynuclear zinc-thiolate sites",
journal = j-IJQC,
volume = "111",
number = "6",
pages = "1239--1247",
month = may,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22866",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:10 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 Aug 2010",
}
@Article{Coutinho:2011:I,
author = "Kaline Coutinho and Benedito J. Costa Cabral and
Rog{\'e}rio Custodio",
title = "Introduction",
journal = j-IJQC,
volume = "111",
number = "7--8",
pages = "1249--1250",
month = jun # "\slash " # jul,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22887",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 16:31:05 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 Aug 2010",
remark = "Special Issue Dedicated to Sylvio Canuto.",
}
@Article{Anonymous:2011:BCV,
author = "Anonymous",
title = "Brief Curriculum Vitae [{Sylvio Canuto}]",
journal = j-IJQC,
volume = "111",
number = "7--8",
pages = "1251--1251",
month = jun # "\slash " # jul,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22888",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 16:31:05 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "31 Aug 2010",
remark = "Special Issue Dedicated to Sylvio Canuto.",
}
@Article{Ribeiro:2011:SES,
author = "Andr{\'e} A. S. T. Ribeiro and Ricardo B. de
Alencastro",
title = "Solvent effects in {Spectroscopy} and {Reactivity} of
{Molecular Liquids}: {Contributions} from {Sylvio
Canuto}",
journal = j-IJQC,
volume = "111",
number = "7--8",
pages = "1252--1255",
month = jun # "\slash " # jul,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22713",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 16:31:05 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "1 Jul 2010",
remark = "Special Issue Dedicated to Sylvio Canuto.",
}
@Article{Rivelino:2011:TSH,
author = "Roberto Rivelino",
title = "Theoretical studies on hydrogen bonding interactions:
{From} small clusters to the liquid phase",
journal = j-IJQC,
volume = "111",
number = "7--8",
pages = "1256--1269",
month = jun # "\slash " # jul,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22634",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 16:31:05 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Jun 2010",
remark = "Special Issue Dedicated to Sylvio Canuto.",
}
@Article{Manzoni:2011:DFT,
author = "V. Manzoni and M. L. Lyra and B. S. Cavada and N.
Saker Neto and V. N. Freire",
title = "Density functional theory study of the electronic
properties of naphthofuranquinone compounds with
antitrypanocidal activity",
journal = j-IJQC,
volume = "111",
number = "7--8",
pages = "1270--1279",
month = jun # "\slash " # jul,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22557",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 16:31:05 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Mar 2010",
remark = "Special Issue Dedicated to Sylvio Canuto.",
}
@Article{Dias:2011:DSL,
author = "Roberta P. Dias and Mauro S. L. {Prates Jr.} and
Wagner B. {De Almeida} and Willian R. Rocha",
title = "{DFT} study of the ligand effects on the
regioselectivity of the insertion reaction of olefins
in the complexes {[HRh(CO)$_2$(PR$_3$)(L)] (R $=$ H, F,
Et, Ph, OEt, OPh, and L = propene, styrene)}",
journal = j-IJQC,
volume = "111",
number = "7--8",
pages = "1280--1292",
month = jun # "\slash " # jul,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22590",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 16:31:05 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Mar 2010",
remark = "Special Issue Dedicated to Sylvio Canuto.",
}
@Article{Aschi:2011:EEB,
author = "Massimiliano Aschi and Romina Zappacosta and Paolo {De
Maria} and Gabriella Siani and Antonella Fontana and
Andrea Amadei",
title = "Entropy--energy balance in base catalyzed keto-enol
interconversion: a joint theoretical and experimental
investigation",
journal = j-IJQC,
volume = "111",
number = "7--8",
pages = "1293--1305",
month = jun # "\slash " # jul,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22600",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 16:31:05 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 May 2010",
remark = "Special Issue Dedicated to Sylvio Canuto.",
}
@Article{Borin:2011:ESC,
author = "Antonio Carlos Borin and Jo{\~a}o Paulo Gobbo",
title = "Electronic structure and chemical bonding in the
ground and low-lying electronic states of {Ta$_2$}",
journal = j-IJQC,
volume = "111",
number = "7--8",
pages = "1306--1315",
month = jun # "\slash " # jul,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22565",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 16:31:05 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Mar 2010",
remark = "Special Issue Dedicated to Sylvio Canuto.",
}
@Article{Kiametis:2011:HDP,
author = "Alessandra S. Kiametis and Thiago A. M. Matheus and A.
L. A. Fonseca and Geraldo Magela E. Silva and Ricardo
Gargano",
title = "{H$_2$}$^+$ dynamical properties in the electronic
states $7 j \sigma$, $8 j \sigma$, $8 k \sigma$, $7 i
\pi$, and $8 j p$",
journal = j-IJQC,
volume = "111",
number = "7--8",
pages = "1316--1320",
month = jun # "\slash " # jul,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22528",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 16:31:05 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Mar 2010",
remark = "Special Issue Dedicated to Sylvio Canuto.",
}
@Article{Brandas:2011:GSS,
author = "Erkki J. Br{\"a}ndas",
title = "{G{\"o}}delian structures and self-organization in
biological systems",
journal = j-IJQC,
volume = "111",
number = "7--8",
pages = "1321--1332",
month = jun # "\slash " # jul,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22616",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 16:31:05 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 May 2010",
remark = "Special Issue Dedicated to Sylvio Canuto.",
}
@Article{Debnath:2011:BMF,
author = "P. K. Debnath and Barnali Chakrabarti and Tapan Kumar
Das",
title = "Beyond mean-field effects in attractive
{Bose--Einstein} condensate",
journal = j-IJQC,
volume = "111",
number = "7--8",
pages = "1333--1338",
month = jun # "\slash " # jul,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22559",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 16:31:05 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Mar 2010",
remark = "Special Issue Dedicated to Sylvio Canuto.",
}
@Article{Prates:2011:CBP,
author = "{\'E}rica T. Prates and Paulo C. T. Souza and
M{\'o}nica Pickholz and Munir S. Skaf",
title = "{CHARMM}-based parameterization of neutral
{articaine---A} widely used local anesthetic",
journal = j-IJQC,
volume = "111",
number = "7--8",
pages = "1339--1345",
month = jun # "\slash " # jul,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22701",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 16:31:05 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "9 Sep 2010",
remark = "Special Issue Dedicated to Sylvio Canuto.",
}
@Article{Hansson:2011:CFF,
author = "Anders Hansson and Paulo C. T. Souza and Rodrigo L.
Silveira and Leandro Mart{\'\i}nez and Munir S. Skaf",
title = "{CHARMM} force field parameterization of
rosiglitazone",
journal = j-IJQC,
volume = "111",
number = "7--8",
pages = "1346--1354",
month = jun # "\slash " # jul,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22638",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 16:31:05 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Jun 2010",
remark = "Special Issue Dedicated to Sylvio Canuto.",
}
@Article{Carvalho:2011:CIK,
author = "Alexandre R. F. Carvalho and Joana Oliveira and Victor
de Freitas and Nuno Mateus and Andr{\'e} Melo",
title = "On the contribution of intramolecular kinetics
properties of an important rotamer of
vinylpyranoanthocyanin-phenol pigment (portisin)",
journal = j-IJQC,
volume = "111",
number = "7--8",
pages = "1355--1360",
month = jun # "\slash " # jul,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22570",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 16:31:05 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Mar 2010",
remark = "Special Issue Dedicated to Sylvio Canuto.",
}
@Article{Nascimento:2011:SVD,
author = "D. L. Nascimento and A. L. A. Fonseca",
title = "A {$2$D} spinless version of {Dirac}'s equation
written in a noninertial frame of reference",
journal = j-IJQC,
volume = "111",
number = "7--8",
pages = "1361--1369",
month = jun # "\slash " # jul,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22657",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 16:31:05 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Jun 2010",
remark = "Special Issue Dedicated to Sylvio Canuto.",
}
@Article{Moin:2011:CDA,
author = "Syed Tarique Moin and Andreas B. Pribil and Len Herald
V. Lim and Thomas S. Hofer and Bernhard R. Randolf and
Bernd M. Rode",
title = "Carbon dioxide in aqueous {environment---A} quantum
mechanical charge field molecular dynamics study",
journal = j-IJQC,
volume = "111",
number = "7--8",
pages = "1370--1378",
month = jun # "\slash " # jul,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22640",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 16:31:05 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Jun 2010",
remark = "Special Issue Dedicated to Sylvio Canuto.",
}
@Article{Padilha:2011:ICB,
author = "Jos{\'e} E. Padilha and Renato B. Pontes and
Ant{\^o}nio J. R. {Da Silva} and Adalberto Fazzio",
title = "{IxV} curves of boron and nitrogen doping zigzag
graphene nanoribbons",
journal = j-IJQC,
volume = "111",
number = "7--8",
pages = "1379--1386",
month = jun # "\slash " # jul,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22690",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 16:31:05 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Jun 2010",
remark = "Special Issue Dedicated to Sylvio Canuto.",
}
@Article{deLima:2011:HBB,
author = "Nath{\'a}Lia B. de Lima and Victor H. Rusu and Mozart
N. Ramos",
title = "Hydrogen bonds between phthalimide and hydrogen
fluoride: a theoretical study",
journal = j-IJQC,
volume = "111",
number = "7--8",
pages = "1387--1394",
month = jun # "\slash " # jul,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22648",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 16:31:05 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 Jan 2011",
remark = "Special Issue Dedicated to Sylvio Canuto.",
}
@Article{DosSantosRodrigues:2011:DSV,
author = "Guilherme {Dos Santos Rodrigues} and Ivan {da Silva
Cunha} and Guilherme {Gomes Silva} and Antonio Luiz
{Oliveira de Noronha} and Heitor {Avelino de Abreu} and
H{\'e}lio {Anderson Duarte}",
title = "{DFT} study of vanadyl {(IV)} complexes with low
molecular mass ligands: {Picolinate}, oxalate,
malonate, and maltolate",
journal = j-IJQC,
volume = "111",
number = "7--8",
pages = "1395--1402",
month = jun # "\slash " # jul,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22577",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 16:31:05 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Mar 2010",
remark = "Special Issue Dedicated to Sylvio Canuto.",
}
@Article{Muller:2011:HTT,
author = "Thomas J. M{\"u}ller and Florian M{\"u}ller-Plathe",
title = "Heat transport through a biological {membrane---An}
asymmetric property? {Technical} issues of
nonequilibrium molecular dynamics methods",
journal = j-IJQC,
volume = "111",
number = "7--8",
pages = "1403--1418",
month = jun # "\slash " # jul,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22785",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 16:31:05 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 Aug 2010",
remark = "Special Issue Dedicated to Sylvio Canuto.",
}
@Article{Centeno:2011:BBM,
author = "Jesus Centeno and Patricio Fuentealba",
title = "Big bang methodology applied to atomic clusters",
journal = j-IJQC,
volume = "111",
number = "7--8",
pages = "1419--1435",
month = jun # "\slash " # jul,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22860",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 16:31:05 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Jan 2011",
remark = "Special Issue Dedicated to Sylvio Canuto.",
}
@Article{Nadvorny:2011:HBC,
author = "Daniela Nadvorny and Jo{\~a}o Bosco P. {Da Silva}",
title = "Hydrogen bond complexes of hydantoin: a theoretical
study",
journal = j-IJQC,
volume = "111",
number = "7--8",
pages = "1436--1443",
month = jun # "\slash " # jul,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22611",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 16:31:05 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 May 2010",
remark = "Special Issue Dedicated to Sylvio Canuto.",
}
@Article{Moraes:2011:NFF,
author = "Tatiana F. Moraes and Itamar Borges Jr",
title = "Nuclear {Fukui} functions and the deformed atoms in
molecules representation of the electron density:
{Application} to gas-{Phase RDX}
(hexahydro-1,3,5-trinitro-1,3,5- triazine) electronic
structure and decomposition",
journal = j-IJQC,
volume = "111",
number = "7--8",
pages = "1444--1452",
month = jun # "\slash " # jul,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22708",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 16:31:05 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Jun 2010",
remark = "Special Issue Dedicated to Sylvio Canuto.",
}
@Article{HerreriasdeOliveira:2011:IMS,
author = "Marcos {Herrerias de Oliveira} and Harley Paiva
Martins Filho and Joaquim Delphino {Da Motta Neto}",
title = "Ab initio multireference singles and doubles
configuration interaction study of the low-energy
states of iron mononitride",
journal = j-IJQC,
volume = "111",
number = "7--8",
pages = "1453--1457",
month = jun # "\slash " # jul,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22685",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 16:31:05 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Jun 2010",
remark = "Special Issue Dedicated to Sylvio Canuto.",
}
@Article{Delfino:2011:DCT,
author = "A. Delfino and V. S. Tim{\'o}teo and T. Frederico and
Lauro Tomio and C. E. Cordeiro",
title = "Dimensional compactification and two-particle
binding",
journal = j-IJQC,
volume = "111",
number = "7--8",
pages = "1458--1465",
month = jun # "\slash " # jul,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22625",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 16:31:05 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Jun 2010",
remark = "Special Issue Dedicated to Sylvio Canuto.",
}
@Article{FerreiraDaSilva:2011:ICE,
author = "A. {Ferreira Da Silva}",
title = "Impurity cluster effects in high- and low-doping
semiconductor materials",
journal = j-IJQC,
volume = "111",
number = "7--8",
pages = "1466--1471",
month = jun # "\slash " # jul,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22633",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 16:31:05 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Jul 2010",
remark = "Special Issue Dedicated to Sylvio Canuto.",
}
@Article{Silva:2011:CIP,
author = "Pedro J. Silva and Maria Jo{\~a}o Ramos",
title = "Computational insights into the photochemical step of
the reaction catalyzed by protochlorophylide
oxidoreductase",
journal = j-IJQC,
volume = "111",
number = "7--8",
pages = "1472--1479",
month = jun # "\slash " # jul,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22671",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 16:31:05 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Jun 2010",
remark = "Special Issue Dedicated to Sylvio Canuto.",
}
@Article{Hamada:2011:TDS,
author = "Shinji Hamada and Hideo Sekino",
title = "Time-dependent solution of molecular quantum systems
using multiwavelet",
journal = j-IJQC,
volume = "111",
number = "7--8",
pages = "1480--1492",
month = jun # "\slash " # jul,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22665",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 16:31:05 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 Jan 2011",
remark = "Special Issue Dedicated to Sylvio Canuto.",
}
@Article{Mohallem:2011:IDM,
author = "Jos{\'e}e R. Mohallem and Leonardo G. Diniz",
title = "Isotopic dipole moments in water clusters",
journal = j-IJQC,
volume = "111",
number = "7--8",
pages = "1493--1497",
month = jun # "\slash " # jul,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22686",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 16:31:05 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Oct 2010",
remark = "Special Issue Dedicated to Sylvio Canuto.",
}
@Article{Bras:2011:CST,
author = "Nat{\'e}rcia F. Br{\'a}s and Lu{\'\i}s Cruz and Pedro
A. Fernandes and Victor {De Freitas} and Maria Jo{\~a}o
Ramos",
title = "Conformational study of two diasteroisomers of
vinylcatechin dimers in a methanol solution",
journal = j-IJQC,
volume = "111",
number = "7--8",
pages = "1498--1510",
month = jun # "\slash " # jul,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22631",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 16:31:05 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Jun 2010",
remark = "Special Issue Dedicated to Sylvio Canuto.",
}
@Article{Aidas:2011:FPA,
author = "K{\k{e}}stutis Aidas and Kurt V. Mikkelsen and
Benedetta Mennucci and Jacob Kongsted",
title = "Fluorescence and phosphorescence of acetone in neat
liquid and aqueous solution studied by {QM\slash MM}
and {PCM} approaches",
journal = j-IJQC,
volume = "111",
number = "7--8",
pages = "1511--1520",
month = jun # "\slash " # jul,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22624",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 16:31:05 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 May 2010",
remark = "Special Issue Dedicated to Sylvio Canuto.",
}
@Article{Murugan:2011:MSN,
author = "Natarajan Arul Murugan and Zilvinas Rinkevicius and
Hans {\AA}gren",
title = "Modeling solvatochromism of {Nile} red in water",
journal = j-IJQC,
volume = "111",
number = "7--8",
pages = "1521--1530",
month = jun # "\slash " # jul,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22655",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 16:31:05 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Jun 2010",
remark = "Special Issue Dedicated to Sylvio Canuto.",
}
@Article{Aquino:2011:FCB,
author = "Ad{\'e}lia J. A. Aquino and Daniel Tunega and Gabriele
E. Schaumann and Georg Haberhauer and Martin H.
Gerzabek and Hans Lischka",
title = "The functionality of cation bridges for binding polar
groups in soil aggregates",
journal = j-IJQC,
volume = "111",
number = "7--8",
pages = "1531--1542",
month = jun # "\slash " # jul,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22693",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 16:31:05 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Oct 2010",
remark = "Special Issue Dedicated to Sylvio Canuto.",
}
@Article{Martins-Costa:2011:SSD,
author = "Marilia Martins-Costa and Josep M. Anglada and Manuel
F. Ruiz-L{\'o}pez",
title = "Structure, stability, and dynamics of hydrogen
polyoxides",
journal = j-IJQC,
volume = "111",
number = "7--8",
pages = "1543--1554",
month = jun # "\slash " # jul,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22695",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 16:31:05 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "31 Aug 2010",
remark = "Special Issue Dedicated to Sylvio Canuto.",
}
@Article{Morgon:2011:TSA,
author = "Nelson H. Morgon",
title = "Theoretical study of the anthropogenic greenhouse gas
{(SF$_5$CF$_3$)} and analysis of the reaction of
{SF$_6$} with {CF}",
journal = j-IJQC,
volume = "111",
number = "7--8",
pages = "1555--1561",
month = jun # "\slash " # jul,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22722",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 16:31:05 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Jul 2010",
remark = "Special Issue Dedicated to Sylvio Canuto.",
}
@Article{Ueno:2011:TSG,
author = "Leonardo T. Ueno and Val{\'e}ria O. Kiohara and Luiz
F. A. Ferr{\~a}o and Luiz R. Marim and Orlando
Roberto-Neto and Francisco B. C. Machado",
title = "Theoretical study of the {Ge$_m$Si$_n$} $(m + n = 3)$
clusters",
journal = j-IJQC,
volume = "111",
number = "7--8",
pages = "1562--1569",
month = jun # "\slash " # jul,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22747",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 16:31:05 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Jun 2010",
remark = "Special Issue Dedicated to Sylvio Canuto.",
}
@Article{Cardenas-Jiron:2011:QSP,
author = "Gloria I. C{\'a}rdenas-Jir{\'o}n and Mireya
Santander-Nelli and Ram{\'o}n L{\'o}pez and Mar{\'\i}a
Isabel Men{\'e}ndez",
title = "Quantitative structure property relationships to
evaluate the photosensitizing capability in porphyrins
and chlorins",
journal = j-IJQC,
volume = "111",
number = "7--8",
pages = "1570--1582",
month = jun # "\slash " # jul,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22731",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 16:31:05 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Jun 2010",
remark = "Special Issue Dedicated to Sylvio Canuto.",
}
@Article{Labidi:2011:TAN,
author = "Sofiane Nouar Labidi and Mohammed Benali Kanoun and
Marc {De Wergifosse} and Beno{\^\i}t Champagne",
title = "Theoretical assessment of new molecules for
second-order nonlinear optics",
journal = j-IJQC,
volume = "111",
number = "7--8",
pages = "1583--1595",
month = jun # "\slash " # jul,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22757",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 16:31:05 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "31 Aug 2010",
remark = "Special Issue Dedicated to Sylvio Canuto.",
}
@Article{Fileti:2011:GPA,
author = "Eudes E. Fileti and Anselmo E. {De Oliveira} and
Nelson H. Morgon and Jos{\'e} M. Riveros",
title = "Gas-phase acylium ion transfer reactions mediated by a
proton shuttle mechanism",
journal = j-IJQC,
volume = "111",
number = "7--8",
pages = "1596--1606",
month = jun # "\slash " # jul,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22746",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 16:31:05 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Jul 2010",
remark = "Special Issue Dedicated to Sylvio Canuto.",
}
@Article{Malaspina:2011:ESF,
author = "Thaciana Malaspina and Eudes Eterno Fileti and Erick
Leite Bastos",
title = "Effect of solute flexibility and polarization on the
solvatochromic shift of a brominated merocyanine dye in
water: a sequential {MD\slash QM} study",
journal = j-IJQC,
volume = "111",
number = "7--8",
pages = "1607--1615",
month = jun # "\slash " # jul,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22684",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 16:31:05 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Jul 2010",
remark = "Special Issue Dedicated to Sylvio Canuto.",
}
@Article{Colherinhas:2011:IEC,
author = "G. Colherinhas and T. L. Fonseca and H. C. Georg and
M. A. Castro",
title = "Isomerization effects on chemical shifts and spin-spin
coupling constants of polyacetylene chains: {A
GIAO-DFT} study",
journal = j-IJQC,
volume = "111",
number = "7--8",
pages = "1616--1625",
month = jun # "\slash " # jul,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22672",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 16:31:05 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Jun 2010",
remark = "Special Issue Dedicated to Sylvio Canuto.",
}
@Article{Moura:2011:CBO,
author = "Renaldo T. {Moura, Jr.} and Oscar L. Malta and Ricardo
L. Longo",
title = "The chemical bond overlap plasmon as a tool for
quantifying covalency in solid state materials and its
applications to spectroscopy",
journal = j-IJQC,
volume = "111",
number = "7--8",
pages = "1626--1638",
month = jun # "\slash " # jul,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22782",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 16:31:05 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Oct 2010",
remark = "Special Issue Dedicated to Sylvio Canuto.",
}
@Article{Nold:2011:TEH,
author = "Christopher P. Nold and John D. Head",
title = "Theoretical exploration of hydrogen loss from
{AlH$_3$} and {Al$_2$H$_6$}",
journal = j-IJQC,
volume = "111",
number = "7--8",
pages = "1639--1645",
month = jun # "\slash " # jul,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22710",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 16:31:05 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Jun 2010",
remark = "Special Issue Dedicated to Sylvio Canuto.",
}
@Article{Palma:2011:TDS,
author = "A. Palma and M. Villa and L. Sandoval",
title = "On the time-dependent solutions of the
{Schr{\"o}dinger} equation. {I}. {The} linear
time-dependent potential",
journal = j-IJQC,
volume = "111",
number = "7--8",
pages = "1646--1650",
month = jun # "\slash " # jul,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22781",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 16:31:05 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Jul 2010",
remark = "Special Issue Dedicated to Sylvio Canuto.",
}
@Article{Lombardi:2011:SOC,
author = "A. Lombardi and F. Palazzetti and G. S. Maciel and V.
Aquilanti and M. B. Sevryuk",
title = "Simulation of oriented collision dynamics of simple
chiral molecules",
journal = j-IJQC,
volume = "111",
number = "7--8",
pages = "1651--1658",
month = jun # "\slash " # jul,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22816",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 16:31:05 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Jul 2010",
remark = "Special Issue Dedicated to Sylvio Canuto.",
}
@Article{Tarakeshwar:2011:QCE,
author = "Pilarisetty Tarakeshwar and Daniel Finkelstein-Shapiro
and Tijana Rajh and Vladimiro Mujica",
title = "Quantum confinement effects on the surface enhanced
{Raman} spectra of hybrid systems {molecule-TiO$_2$}
nanoparticles",
journal = j-IJQC,
volume = "111",
number = "7--8",
pages = "1659--1670",
month = jun # "\slash " # jul,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22889",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 16:31:05 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Oct 2010",
remark = "Special Issue Dedicated to Sylvio Canuto.",
}
@Article{Santos:2011:ASY,
author = "Leandro C. Santos and M. Gra{\c{c}}as R. Martins and
J. David M. Vianna",
title = "Analytical solutions for {Yukawa} potential applied to
atomic systems embedded in {Debye} plasmas",
journal = j-IJQC,
volume = "111",
number = "7--8",
pages = "1671--1679",
month = jun # "\slash " # jul,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22794",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 16:31:05 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Oct 2010",
remark = "Special Issue Dedicated to Sylvio Canuto.",
}
@Article{Ziella:2011:SGE,
author = "D. H. Ziella and M. C. Caputo and P. F. Provasi",
title = "Study of geometries and electronic properties of
{AgSi$_n$} clusters using {DFT\slash TB}",
journal = j-IJQC,
volume = "111",
number = "7--8",
pages = "1680--1693",
month = jun # "\slash " # jul,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22815",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 16:31:05 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Sep 2010",
remark = "Special Issue Dedicated to Sylvio Canuto.",
}
@Article{DeOliveira-Filho:2011:CMS,
author = "Antonio G. S. {De Oliveira-Filho} and Tiago V. Alves
and Vladir W. Ribas and Luiz F. A. Ferr{\~a}o and
Orlando Roberto-Neto and Francisco B. C. Machado and
Fernando R. Ornellas",
title = "A {CASSCF\slash MRCI} study of the low-lying
electronic states of the {BeS} molecule",
journal = j-IJQC,
volume = "111",
number = "7--8",
pages = "1694--1700",
month = jun # "\slash " # jul,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22779",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 16:31:05 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 Aug 2010",
remark = "Special Issue Dedicated to Sylvio Canuto.",
}
@Article{Dolgounitcheva:2011:DDO,
author = "O. Dolgounitcheva and V. G. Zakrzewski and J. V.
Ortiz",
title = "Delocalization of {Dyson} orbitals in {F$^-$(H$_2$O)}
and {Cl$^-$(H$_2$O)}",
journal = j-IJQC,
volume = "111",
number = "7--8",
pages = "1701--1708",
month = jun # "\slash " # jul,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22705",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 16:31:05 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Jun 2010",
remark = "Special Issue Dedicated to Sylvio Canuto.",
}
@Article{Maciel:2011:IQC,
author = "Bruna C. M. Maciel and Puspitapallab Chaudhuri",
title = "An ab initio quantum chemical characterization of
structure and vibrational spectra of anthranilic acid",
journal = j-IJQC,
volume = "111",
number = "7--8",
pages = "1709--1718",
month = jun # "\slash " # jul,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22734",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 16:31:05 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Jun 2010",
remark = "Special Issue Dedicated to Sylvio Canuto.",
}
@Article{Ragni:2011:AVM,
author = "Mirco Ragni and Frederico V. Prudente and Ana C. P.
Bitencourt and Patricia R. P. Barreto",
title = "Analysis of vibrational modes of the {P$_4$} molecule
through hyperspherical variants of the local orthogonal
coordinates: {The} limit of dissociation in dimers",
journal = j-IJQC,
volume = "111",
number = "7--8",
pages = "1719--1733",
month = jun # "\slash " # jul,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22763",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 16:31:05 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 Aug 2010",
remark = "Special Issue Dedicated to Sylvio Canuto.",
}
@Article{Freire:2011:LCW,
author = "Ricardo O. Freire and Alfredo M. Simas",
title = "The lanthanide contraction within the sparkle model",
journal = j-IJQC,
volume = "111",
number = "7--8",
pages = "1734--1739",
month = jun # "\slash " # jul,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22878",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 16:31:05 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "31 Aug 2010",
remark = "Special Issue Dedicated to Sylvio Canuto.",
}
@Article{Madsen:2011:DMP,
author = "Marianne Sloth Madsen and Allan Gross and Kurt V.
Mikkelsen",
title = "Determining molecule--particle reaction parameters",
journal = j-IJQC,
volume = "111",
number = "7--8",
pages = "1740--1747",
month = jun # "\slash " # jul,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22833",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 16:31:05 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 Aug 2010",
remark = "Special Issue Dedicated to Sylvio Canuto.",
}
@Article{Takahashi:2011:QMS,
author = "Hideaki Takahashi and Yuichi Iwata and Ryohei Kishi
and Masayoshi Nakano",
title = "The {QM\slash MM-ER} studies for the origin of the
antioxidative properties of {MCI}-186 in aqueous
solutions",
journal = j-IJQC,
volume = "111",
number = "7--8",
pages = "1748--1762",
month = jun # "\slash " # jul,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22814",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 16:31:05 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Jul 2010",
remark = "Special Issue Dedicated to Sylvio Canuto.",
}
@Article{Swart:2011:ARM,
author = "Marcel Swart and Piet Th. {Van Duijnen}",
title = "Atomic radii in molecules for use in a polarizable
force field",
journal = j-IJQC,
volume = "111",
number = "7--8",
pages = "1763--1772",
month = jun # "\slash " # jul,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22855",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 16:31:05 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Jul 2010",
remark = "Special Issue Dedicated to Sylvio Canuto.",
}
@Article{Clavero:2011:DMQ,
author = "Esteban Clavero and Juliana Palma",
title = "Direct mixed-quantum\slash classical computations of
$k({T})$. {An} analysis of the use of different
coordinate systems",
journal = j-IJQC,
volume = "111",
number = "7--8",
pages = "1773--1783",
month = jun # "\slash " # jul,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22775",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 16:31:05 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "31 Aug 2010",
remark = "Special Issue Dedicated to Sylvio Canuto.",
}
@Article{Elango:2011:QCD,
author = "Munusamy Elango and Glauciete S. Maciel and Andrea
Lombardi and Simonetta Cavalli and Vincenzo Aquilanti",
title = "Quantum chemical and dynamical approaches to intra and
intermolecular kinetics: {The} {C$_n$H$_{2n}$O} $(n =
1, 2, 3)$ molecules",
journal = j-IJQC,
volume = "111",
number = "7--8",
pages = "1784--1791",
month = jun # "\slash " # jul,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22791",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 16:31:05 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "31 Aug 2010",
remark = "Special Issue Dedicated to Sylvio Canuto.",
}
@Article{Kryachko:2011:SPM,
author = "Eugene S. Kryachko",
title = "Stability and protonation of multielectron systems:
{The} concept of proton affinity. {I}. {Vague} limits",
journal = j-IJQC,
volume = "111",
number = "7--8",
pages = "1792--1807",
month = jun # "\slash " # jul,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22811",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 16:31:05 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "31 Aug 2010",
remark = "Special Issue Dedicated to Sylvio Canuto.",
}
@Article{Ludena:2011:MBL,
author = "E. V. Lude{\~n}a and L. Echevarr{\'\i}a and J. M.
Ugalde and X. Lopez and A. Corella-Madue{\~n}o",
title = "Model for a biexciton in a lateral quantum dot based
on exact solutions for the {Hookean H$_2$} molecule.
{I}. {Theoretical} aspects",
journal = j-IJQC,
volume = "111",
number = "7--8",
pages = "1808--1818",
month = jun # "\slash " # jul,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22818",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 16:31:05 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Jan 2011",
remark = "Special Issue Dedicated to Sylvio Canuto.",
}
@Article{Saha:2011:RST,
author = "Jayanta K. Saha and S. Bhattacharyya and T. K.
Mukherjee and P. K. Mukherjee",
title = "{$^1$S$^e$} resonance states of two electron atoms by
stabilization method",
journal = j-IJQC,
volume = "111",
number = "7--8",
pages = "1819--1823",
month = jun # "\slash " # jul,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22817",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 16:31:05 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 Aug 2010",
remark = "Special Issue Dedicated to Sylvio Canuto.",
}
@Article{Ferreira:2011:EEI,
author = "Cristiane Ferreira and Hugo F. M. C. Martiniano and
Benedito J. Costa Cabral and Vincenzo Aquilanti",
title = "Electronic excitation and ionization of hydrogen
peroxide--water clusters: {Comparison} with water
clusters",
journal = j-IJQC,
volume = "111",
number = "7--8",
pages = "1824--1835",
month = jun # "\slash " # jul,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22844",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 16:31:05 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Jul 2010",
remark = "Special Issue Dedicated to Sylvio Canuto.",
}
@Article{DeCastroFaria:2011:NIT,
author = "N. V. {De Castro Faria} and M. M. Sant'Anna and C.
Carvalho and Ginette Jalbert and L. F. S. Coelho and B.
F. Magnani and F. Zappa",
title = "Negative ions and their behavior in collisions",
journal = j-IJQC,
volume = "111",
number = "7--8",
pages = "1836--1842",
month = jun # "\slash " # jul,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22843",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 16:31:05 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Jan 2011",
remark = "Special Issue Dedicated to Sylvio Canuto.",
}
@Article{Kieninger:2011:CIR,
author = "Martina Kieninger and Oscar N. Ventura",
title = "Calculations of the infrared and {Raman} spectra of
simple thiols and thiol--water complexes",
journal = j-IJQC,
volume = "111",
number = "7--8",
pages = "1843--1857",
month = jun # "\slash " # jul,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22890",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 16:31:05 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Oct 2010",
remark = "Special Issue Dedicated to Sylvio Canuto.",
}
@Article{Liu:2011:CSF,
author = "Min-Hsien Liu and Ken-Fa Cheng and Cheng Chen and
Yaw-Sun Hong",
title = "Computational study of {FOX}-7 synthesis in a solvated
reaction system",
journal = j-IJQC,
volume = "111",
number = "9",
pages = "1859--1869",
day = "5",
month = aug,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22472",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:10 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Jan 2010",
}
@Article{Zhang:2011:ASS,
author = "Lie-Hui Zhang and Xiao-Ping Li and Chun-Sheng Jia",
title = "Approximate solutions of the {Schr{\"o}dinger}
equation with the generalized {Morse} potential model
including the centrifugal term",
journal = j-IJQC,
volume = "111",
number = "9",
pages = "1870--1878",
day = "5",
month = aug,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22477",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:10 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Jan 2010",
}
@Article{Vasini:2011:EVT,
author = "Enrique Julio Vasini and Mar{\'\i}a Virginia
Mir{\'\i}fico and Jos{\'e} Alberto Caram",
title = "On experimental versus theoretically calculated
properties of thiadiazole derivatives",
journal = j-IJQC,
volume = "111",
number = "9",
pages = "1879--1884",
day = "5",
month = aug,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22478",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:10 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Jan 2010",
}
@Article{Toutounji:2011:NAE,
author = "Mohamad Toutounji",
title = "A new approach to the exact and approximate anharmonic
vibrational partition function of diatomic and
polyatomic molecules utilizing {Morse} and
{Rosen--Morse} oscillators",
journal = j-IJQC,
volume = "111",
number = "9",
pages = "1885--1892",
day = "5",
month = aug,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22480",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:10 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Jan 2010",
}
@Article{Vijay:2011:IBS,
author = "Dolly Vijay and Hidehiro Sakurai and G. Narahari
Sastry",
title = "The impact of basis set superposition error on the
structure of $\pi$ $\pi$ dimers",
journal = j-IJQC,
volume = "111",
number = "9",
pages = "1893--1901",
day = "5",
month = aug,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22486",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:10 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Mar 2010",
}
@Article{Fuks:2011:ICS,
author = "David Fuks and Dina Shapiro and Arnold Kiv and
Vyacheslav Golovanov and Chung-Chiun Liu",
title = "Ab initio calculations of surface electronic states in
indium oxide",
journal = j-IJQC,
volume = "111",
number = "9",
pages = "1902--1906",
day = "5",
month = aug,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22487",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:10 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Jan 2010",
}
@Article{Xu:2011:DSN,
author = "Zhijuan Xu and Lixin Zhou",
title = "A {DFT} study of a novel oxime anticancer trans
platinum complex: {Monofunctional} and bifunctional
binding to purine bases",
journal = j-IJQC,
volume = "111",
number = "9",
pages = "1907--1920",
day = "5",
month = aug,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22488",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:10 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Jan 2010",
}
@Article{Ruiz:2011:CIC,
author = "M. Bel{\'e}n Ruiz and Miguel Rojas and Guillermo
Chic{\'o}n and Peter Otto",
title = "Configuration interaction calculations on the {$^2$P}
ground state of boron atom and {C$^+$} using {Slater}
orbitals",
journal = j-IJQC,
volume = "111",
number = "9",
pages = "1921--1930",
day = "5",
month = aug,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22489",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:10 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Feb 2010",
}
@Article{Ghosh:2011:QAE,
author = "Dulal C. Ghosh and Nazmul Islam",
title = "A quest for the algorithm for evaluating the molecular
hardness",
journal = j-IJQC,
volume = "111",
number = "9",
pages = "1931--1941",
day = "5",
month = aug,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22499",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:10 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Jan 2010",
}
@Article{Ghosh:2011:DSDa,
author = "Dulal C. Ghosh and Nazmul Islam",
title = "Determination of some descriptors of the real world
working on the fundamental identity of the basic
concept and the origin of the electronegativity and the
global hardness of atoms, part 1: {Evaluation} of
internuclear bond distance of some heteronuclear
diatomics",
journal = j-IJQC,
volume = "111",
number = "9",
pages = "1942--1949",
day = "5",
month = aug,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22500",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:10 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Jan 2010",
}
@Article{Dhatt:2011:PTE,
author = "S. Dhatt and K. Bhattacharyya",
title = "A perturbation theory without energy corrections",
journal = j-IJQC,
volume = "111",
number = "9",
pages = "1950--1960",
day = "5",
month = aug,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22506",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:10 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Jan 2010",
}
@Article{Ghosh:2011:WTH,
author = "Dulal C. Ghosh and Nazmul Islam",
title = "Whether there is a hardness equalization principle
analogous to the electronegativity equalization
principle --- a quest",
journal = j-IJQC,
volume = "111",
number = "9",
pages = "1961--1969",
day = "5",
month = aug,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22508",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:10 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Jan 2010",
}
@Article{Nasertayoob:2011:TRQ,
author = "Payam Nasertayoob and Mohammad Goli and Shant
Shahbazian",
title = "Toward a regional quantum description of the
positronic systems: {Primary} considerations",
journal = j-IJQC,
volume = "111",
number = "9",
pages = "1970--1981",
day = "5",
month = aug,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22495",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:10 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Feb 2010",
}
@Article{Goli:2011:QTA,
author = "Mohammad Goli and Shant Shahbazian",
title = "The quantum theory of atoms in positronic molecules:
a case study on diatomic species",
journal = j-IJQC,
volume = "111",
number = "9",
pages = "1982--1998",
day = "5",
month = aug,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22805",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:10 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Oct 2010",
}
@Article{Zadeh:2011:QTA,
author = "Farnaz Heidar Zadeh and Shant Shahbazian",
title = "The quantum theory of atoms in positronic molecules:
{The} subsystem variational procedure",
journal = j-IJQC,
volume = "111",
number = "9",
pages = "1999--2013",
day = "5",
month = aug,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22881",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:10 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Oct 2010",
}
@Article{Kalamse:2011:TST,
author = "Vijayanand Kalamse and Nitin Wadnerkar and Ajay
Chaudhari",
title = "Theoretical study of third-row transition metal
monofluorides",
journal = j-IJQC,
volume = "111",
number = "9",
pages = "2014--2020",
day = "5",
month = aug,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22475",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:10 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Jan 2010",
}
@Article{Wang:2011:TSR,
author = "Yong-Cheng Wang and Hui-Wen Liu and Zhi-Yuan Geng and
Ling-Ling Lv and Yu-Bing Si and Qing-Yun Wang and Qiang
Wang and Dan-Dan Cui",
title = "Theoretical study of the reactions of lanthanide ions
{(Ce$^+$, Pr$^+$)} with {CO$_2$} in the gas phase",
journal = j-IJQC,
volume = "111",
number = "9",
pages = "2021--2030",
day = "5",
month = aug,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22479",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:10 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Jan 2010",
}
@Article{Lu:2011:TIE,
author = "Nan Lu and Dezhan Chen and Guiqiu Zhang and Qingjian
Liu",
title = "Theoretical investigation on enantioselective
{Biginelli} reaction catalyzed by natural tartaric
acid",
journal = j-IJQC,
volume = "111",
number = "9",
pages = "2031--2038",
day = "5",
month = aug,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22481",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:10 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 Jan 2010",
}
@Article{Mi:2011:DSS,
author = "Shizhen Mi and Dezhan Chen and Nan Lu",
title = "{DFT} study of the structure and property of small
organic hole-transporting molecules",
journal = j-IJQC,
volume = "111",
number = "9",
pages = "2039--2044",
day = "5",
month = aug,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22482",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:10 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Feb 2010",
}
@Article{Zakharieva:2011:UCM,
author = "Olga Zakharieva and Alena Kremleva and Sven Kr{\"u}ger
and Notker R{\"o}sch",
title = "Uranyl complexation by monodentate nitrogen donor
ligands. {A} relativistic density functional study",
journal = j-IJQC,
volume = "111",
number = "9",
pages = "2045--2053",
day = "5",
month = aug,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22483",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:10 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Jan 2010",
}
@Article{Olvera-Neria:2011:NOA,
author = "O. Olvera-Neria and V. Bertin and E. Poulain",
title = "The nitric oxide adsorption on gold neutral, cation,
and anion atoms: a comparative ab initio
{MRCI--MRPT2} studies",
journal = j-IJQC,
volume = "111",
number = "9",
pages = "2054--2063",
day = "5",
month = aug,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22484",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:10 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Jan 2010",
}
@Article{Naganathappa:2011:SCA,
author = "Mahadevappa Naganathappa and Ajay Chaudhari",
title = "Spectroscopic characterization of aminoacetonitrile,
its ions and protonated aminoacetonitrile using quantum
chemical methods",
journal = j-IJQC,
volume = "111",
number = "9",
pages = "2064--2071",
day = "5",
month = aug,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22485",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:10 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Feb 2010",
}
@Article{Nordholm:2011:ERE,
author = "Sture Nordholm and William Eek",
title = "Ergodicity and rapid electron delocalization --- {The}
dynamical mechanism of atomic reactivity and covalent
bonding",
journal = j-IJQC,
volume = "111",
number = "9",
pages = "2072--2088",
day = "5",
month = aug,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22490",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:10 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Feb 2010",
}
@Article{Tang:2011:FPI,
author = "Shanshan Tang and Jingping Zhang",
title = "First principles investigation on the key factors of
broad absorption spectra and electronic properties for
oligothiophene and its derivatives for solar cells",
journal = j-IJQC,
volume = "111",
number = "9",
pages = "2089--2098",
day = "5",
month = aug,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22491",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:10 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 Jan 2010",
}
@Article{Li:2011:SOS,
author = "Wei Li and Feng Yang and Zhengdong Wang",
title = "Structure and optical spectra of
bis(pyrrol-2-ylmethyleneamine) complexes: {A DFT} and
{TDDFT} study of the self-assembly complexes of
bis(pyrrol-2-ylmethyleneamine) ligands linked by alkyl
spacers with {Cu(II)}",
journal = j-IJQC,
volume = "111",
number = "9",
pages = "2099--2108",
day = "5",
month = aug,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22492",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:10 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Jan 2010",
}
@Article{Song:2011:TSS,
author = "Xiudan Song and Yongfang Zhao and Pingxia Zhang and
Guohua Zhang",
title = "Theoretical study on structures and vibrational
spectra of {M$^+$(H$_2$O)Ar (M $=$ Cu, Ag, Au)}",
journal = j-IJQC,
volume = "111",
number = "9",
pages = "2109--2116",
day = "5",
month = aug,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22498",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:10 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 Jan 2010",
}
@Article{Niu:2011:MAR,
author = "Ying-Yu Niu and Rong Wang and Ming-Hui Qiu and
Jun-Ling Xiu",
title = "Multiphoton association reaction {He} + {H$^+$}
$\rightarrow$ {HeH$^+$} steered by ultra-short laser
pulse",
journal = j-IJQC,
volume = "111",
number = "9",
pages = "2117--2122",
day = "5",
month = aug,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22502",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:10 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 Jan 2010",
}
@Article{Tanak:2011:CEC,
author = "Hasan Tanak and Ay{\c{s}}en A{\u{g}}ar and Metin
Yavuz",
title = "Combined experimental and computational modeling
studies on 4-[(2-hydroxy-3-methylbenzylidene)
amino]-1,5-dimethyl-2-phenyl-1,2-dihydro-3{H}-pyrazol-3-one",
journal = j-IJQC,
volume = "111",
number = "9",
pages = "2123--2136",
day = "5",
month = aug,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22504",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:10 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Jan 2010",
}
@Article{Campos:2011:TEI,
author = "Renan Borsoi Campos and Fernando Wypych and Harley
Paiva Martins Filho",
title = "Theoretical estimates of the {IR} spectrum of
formamide intercalated into kaolinite",
journal = j-IJQC,
volume = "111",
number = "9",
pages = "2137--2148",
day = "5",
month = aug,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22496",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:10 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 Jan 2010",
}
@Article{Erdogan:2011:ODSb,
author = "Rezan Erdogan and Isik Onal",
title = "An {ONIOM} and {DFT} study of water and ammonia
adsorption on anatase {TiO$_2$} (001) cluster",
journal = j-IJQC,
volume = "111",
number = "9",
pages = "2149--2159",
day = "5",
month = aug,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22501",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:10 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Jan 2010",
}
@Article{Shukla:2011:HAA,
author = "P. K. Shukla and N. Kumar and P. C. Mishra",
title = "Hydrogen atom abstraction reactions of the sugar
moiety of 2$^\prime$-deoxyguanosine with an {OH}
radical: a quantum chemical study",
journal = j-IJQC,
volume = "111",
number = "9",
pages = "2160--2169",
day = "5",
month = aug,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22494",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:10 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Jan 2010",
}
@Article{Shi:2011:SIB,
author = "De-Heng Shi and Hui Liu and Jin-Ping Zhang and
Jin-Feng Sun and Yu-Fang Liu and Zun-Lue Zhu",
title = "Spectroscopic investigations on
{BH$^+$(X$^2\Sigma^+$)} ion using {MRCI} method and
correlation-consistent sextuple basis set augmented
with diffuse functions",
journal = j-IJQC,
volume = "111",
number = "10",
pages = "2171--2179",
day = "15",
month = aug,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22493",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:10 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "9 Feb 2010",
}
@Article{Huang:2011:KEMa,
author = "Lulu Huang and Lou Massa",
title = "Kernel energy method applied to an energetic nitrate
ester",
journal = j-IJQC,
volume = "111",
number = "10",
pages = "2180--2186",
day = "15",
month = aug,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22503",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:10 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Jan 2010",
}
@Article{Wang:2011:MOI,
author = "Jing-Bo Wang and Jian-Yi Ma and Xiang-Yuan Li",
title = "Molecular orientations at interfaces by extended
polarizable continuum model",
journal = j-IJQC,
volume = "111",
number = "10",
pages = "2187--2195",
day = "15",
month = aug,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22507",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:10 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 May 2010",
}
@Article{Luzanov:2011:QFA,
author = "Anatoliy V. Luzanov",
title = "Quantum fidelity for analyzing atoms and fragments in
molecule: {Application} to similarity, chirality, and
aromaticity",
journal = j-IJQC,
volume = "111",
number = "10",
pages = "2196--2220",
day = "15",
month = aug,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22510",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:10 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Feb 2010",
}
@Article{Talman:2011:MEO,
author = "James D. Talman",
title = "Multipole expansions of orbital products about an
intermediate center",
journal = j-IJQC,
volume = "111",
number = "10",
pages = "2221--2227",
day = "15",
month = aug,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22511",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:10 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Feb 2010",
}
@Article{Cinkir:2011:GFI,
author = "Zubeyir Cinkir",
title = "Generalized {Foster}'s identities",
journal = j-IJQC,
volume = "111",
number = "10",
pages = "2228--2233",
day = "15",
month = aug,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22521",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:10 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Mar 2010",
}
@Article{Qi:2011:SSE,
author = "Qi Qi and Yongquan Ha and Yueming Sun",
title = "Structural and solvent effects on the spectroscopic
properties of 1, 8-naphthalimide derivatives: a
density functional study",
journal = j-IJQC,
volume = "111",
number = "10",
pages = "2234--2241",
day = "15",
month = aug,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22522",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:10 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 May 2010",
}
@Article{Buck:2011:MII,
author = "Henk M. Buck",
title = "A model investigation of ab initio geometries for
identity and nonidentity substitution with three-center
four- and three-electron transition states",
journal = j-IJQC,
volume = "111",
number = "10",
pages = "2242--2250",
day = "15",
month = aug,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22529",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:10 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Mar 2010",
}
@Article{Hirate:2011:RHB,
author = "H. Hirate and H. Sawai and H. Yukawa and M. Morinaga",
title = "Role of {O H} bonding in catalytic activity of {Nb$_2$
O$_5$} during the course of dehydrogenation of
{MgH$_2$}",
journal = j-IJQC,
volume = "111",
number = "10",
pages = "2251--2257",
day = "15",
month = aug,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22544",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:10 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Mar 2010",
}
@Article{Yang:2011:IDS,
author = "Bao-Zhu Yang and Xin Zhou and Tao Liu and Fu-Quan Bai
and Hong-Xing Zhang",
title = "Ab initio and {DFT} study of the electronic structures
and spectroscopic properties of pyrene ligands and
their cyclometalated complexes",
journal = j-IJQC,
volume = "111",
number = "10",
pages = "2258--2267",
day = "15",
month = aug,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22546",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:10 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 May 2010",
}
@Article{Sarkar:2011:FGH,
author = "Pranab Sarkar and Basir Ahamed",
title = "The {Fourier} grid {Hamiltonian} method for
calculating vibrational energy levels of triatomic
molecules",
journal = j-IJQC,
volume = "111",
number = "10",
pages = "2268--2274",
day = "15",
month = aug,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22547",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:10 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 May 2010",
}
@Article{Jungsuttiwong:2011:CAB,
author = "Siriporn Jungsuttiwong and Jarun Lomratsiri and Jumras
Limtrakul",
title = "Characterization of acidity in {[B]}, {[Al]}, and
{[Ga]} isomorphously substituted {ZSM-5}: {Embedded
DFT\slash UFF} approach",
journal = j-IJQC,
volume = "111",
number = "10",
pages = "2275--2282",
day = "15",
month = aug,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22531",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:10 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Mar 2010",
}
@Article{Sanchez-Moreno:2011:EFL,
author = "P. S{\'a}nchez-Moreno and J. J. Omiste and J. S.
Dehesa",
title = "Entropic functionals of {Laguerre} polynomials and
complexity properties of the half-line {Coulomb}
potential",
journal = j-IJQC,
volume = "111",
number = "10",
pages = "2283--2294",
day = "15",
month = aug,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22552",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:10 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Mar 2010",
}
@Article{Dai:2011:DFTb,
author = "Yafei Dai and Sugata Chowdhury and Estela
Blaisten-Barojas",
title = "Density functional theory study of the structure and
energetics of negatively charged oligopyrroles",
journal = j-IJQC,
volume = "111",
number = "10",
pages = "2295--2305",
day = "15",
month = aug,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22659",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:10 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Jun 2010",
}
@Article{Lu:2011:TSMb,
author = "Xiu Hui Lu and Xin Che and Jun Feng Han and Le Yi Shi
and Zhen Xia Lian",
title = "Theoretical study of mechanism of extraction reaction
between silylene carbene and its derivatives and
ethylene oxide",
journal = j-IJQC,
volume = "111",
number = "10",
pages = "2306--2310",
day = "15",
month = aug,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22439",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:10 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 May 2010",
}
@Article{Huang:2011:SHD,
author = "Huisheng Huang and Tonglai Zhang and Jianguo Zhang and
Liqiong Wang",
title = "A screened hybrid density functional study on
energetic complexes: {Metal} carbohydrazide nitrates",
journal = j-IJQC,
volume = "111",
number = "10",
pages = "2311--2316",
day = "15",
month = aug,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22449",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:10 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 May 2010",
}
@Article{Kalaiselvan:2011:HRL,
author = "Anbarasan Kalaiselvan and Kaliappan Muthukumar and
Dhurairajan Senthilnathan and Pascale Maldivi and
Ponnambalam Venuvanalingam",
title = "Half rotations leading to retention of stereochemistry
in epoxide ring opening by selenocyanate ion:
{Insights} from {DFT} modeling",
journal = j-IJQC,
volume = "111",
number = "10",
pages = "2317--2323",
day = "15",
month = aug,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22514",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:10 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Feb 2010",
}
@Article{Vikas:2011:AQF,
author = "Vikas",
title = "Attosecond quantum fluid dynamics of {H$_2$} molecule
in a strong time-dependent magnetic field",
journal = j-IJQC,
volume = "111",
number = "10",
pages = "2324--2331",
day = "15",
month = aug,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22516",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:10 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Feb 2010",
}
@Article{Lian:2011:DFT,
author = "Peng Lian and Wei-Peng Lai and Bo-Zhou Wang and
Zhong-Xue Ge and Yong-Qiang Xue",
title = "A density functional theory study on diazotization and
nitration of 3,5-diamino-1,2,4-triazole",
journal = j-IJQC,
volume = "111",
number = "10",
pages = "2332--2339",
day = "15",
month = aug,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22517",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:10 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Feb 2010",
}
@Article{Venkataramanan:2011:ESS,
author = "Natarajan Sathiyamoorthy Venkataramanan and
Ambigapathy Suvitha and Hitoshi Nejo and Hiroshi
Mizuseki and Yoshiyuki Kawazoe",
title = "Electronic structures and spectra of symmetric
meso-substituted porphyrin: {DFT} and {TDDFT--PCM}
investigations",
journal = j-IJQC,
volume = "111",
number = "10",
pages = "2340--2351",
day = "15",
month = aug,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22519",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:10 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 Apr 2010",
}
@Article{Lu:2011:NMS,
author = "Junming Lu and Bo Zhang and Qingming Deng and Jinan
Wang and Yunxiang Lu and Weiliang Zhu",
title = "The nature and magnitude of specific halogen bonds
between iodo-perfluorobenzene and heterocyclic
systems",
journal = j-IJQC,
volume = "111",
number = "10",
pages = "2352--2358",
day = "15",
month = aug,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22520",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:10 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Mar 2010",
}
@Article{Ding:2011:GPR,
author = "Ning Ding and Shi-Guo Zhang",
title = "Gas-phase reaction mechanism of {Pd$^+$} with {CH$_3$
CHO}: a density functional theoretical study",
journal = j-IJQC,
volume = "111",
number = "10",
pages = "2359--2365",
day = "15",
month = aug,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22523",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:10 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Mar 2010",
}
@Article{Ai:2011:ECE,
author = "Yue-Jie Ai and Gang-Long Cui and Qiu Fang and Wei-Hai
Fang and Yi Luo",
title = "Exploring concerted effects of base pairing and
stacking on the excited-state nature of {DNA}
oligonucleotides by {DFT} and {TD--DFT} studies",
journal = j-IJQC,
volume = "111",
number = "10",
pages = "2366--2377",
day = "15",
month = aug,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22524",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:10 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Mar 2010",
}
@Article{Berski:2011:MDC,
author = "Slawomir Berski and Zdzislaw Latajka",
title = "A mechanism of the 1,3-dipolar cycloaddition between
the hydrogen nitryl {HNO$_2$} and acetylene {HCCH}:
{The} electron localization function study on evolution
of the chemical bonds",
journal = j-IJQC,
volume = "111",
number = "10",
pages = "2378--2389",
day = "15",
month = aug,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22532",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:10 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 May 2010",
}
@Article{Grassi:2011:RBA,
author = "A. Grassi",
title = "A relationship between atomic correlation energy of
neutral atoms and generalized entropy",
journal = j-IJQC,
volume = "111",
number = "10",
pages = "2390--2397",
day = "15",
month = aug,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22541",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:10 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 Mar 2010",
}
@Article{Mazurek:2011:FCL,
author = "Aleksander P. Mazurek and Nina Sadlej-Sosnowska",
title = "Is fullerene {C$_{60}$} large enough to host an
aromatic molecule?",
journal = j-IJQC,
volume = "111",
number = "10",
pages = "2398--2405",
day = "15",
month = aug,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22551",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:10 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 May 2010",
}
@Article{Wang:2011:LOE,
author = "Yin-Feng Wang and Yi Wang and Zhi-Ru Li and Zhuo Li
and Hong-Liang Xu and Chia-Chung Sun",
title = "The lithium-orientation effect on the
hyperpolarizability in the short zigzag-edged
monolithiated aza-{M{\"o}bius} graphene ribbon $[2,7]$
isomers",
journal = j-IJQC,
volume = "111",
number = "10",
pages = "2406--2415",
day = "15",
month = aug,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22525",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:10 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Feb 2010",
}
@Article{Cao:2011:TSI,
author = "Lu-Jie Cao and Hong-Qi Ai and Li-Ming Zheng and Su-Na
Wang and Mei-Juan Zhou and Ji-Feng Liu and Chong
Zhang",
title = "Theoretical study on the interaction of neutral and
charged {Ti$_n$} $(n = 1{\rm --}7)$ clusters with one
oxygen molecule",
journal = j-IJQC,
volume = "111",
number = "10",
pages = "2416--2427",
day = "15",
month = aug,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22526",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:10 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Mar 2010",
}
@Article{Zhao:2011:DFS,
author = "Shuang Zhao and Yunlai Ren and Yunli Ren and Jianji
Wang and Weiping Yin",
title = "Density functional study of {Ag$_n$ Pd} and {Ag$_n$
PdH} clusters",
journal = j-IJQC,
volume = "111",
number = "10",
pages = "2428--2435",
day = "15",
month = aug,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22535",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:10 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Mar 2010",
}
@Article{Stashans:2011:NIR,
author = "Arvids Stashans and Gaston Chamba",
title = "A new insight on the role of {Mg} in calcite",
journal = j-IJQC,
volume = "111",
number = "10",
pages = "2436--2443",
day = "15",
month = aug,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22538",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:10 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Mar 2010",
}
@Article{Shalabi:2011:SQT,
author = "A. S. Shalabi and S. Abdel Aal and W. S. Abdel Halim
and M. S. Ghonaim",
title = "Spin quenching of transition metals deposited on {MgO}
insulator and {CdO} semiconductor density functional
calculations",
journal = j-IJQC,
volume = "111",
number = "10",
pages = "2444--2453",
day = "15",
month = aug,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22543",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:10 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Mar 2010",
}
@Article{Zheng:2011:TSM,
author = "Jun-Hua Zheng and Hong-Wei Tan and Guang-Ju Chen",
title = "Theoretical study on the mechanism of the {DNA} repair
protein {Fpg}",
journal = j-IJQC,
volume = "111",
number = "10",
pages = "2454--2463",
day = "15",
month = aug,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22447",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:10 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "9 Feb 2010",
}
@Article{Serdaroglu:2011:DSD,
author = "Goncag{\"u}l Serdaro{\u{g}}lu",
title = "A {DFT} study of determination of the reactive sites
of the acetylcholine and its agonists: {In} the gas
phase and dielectric medium",
journal = j-IJQC,
volume = "111",
number = "10",
pages = "2464--2475",
day = "15",
month = aug,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22512",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:10 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Feb 2010",
}
@Article{Tchougreeff:2011:I,
author = "Andrei L. Tchougr{\'e}eff",
title = "Introduction",
journal = j-IJQC,
volume = "111",
number = "11",
pages = "2477--2477",
month = sep,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22922",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:11 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Oct 2010",
}
@Article{Nikolaev:2011:EMO,
author = "A. V. Nikolaev",
title = "Expansion of the $\pi$-molecular orbitals of the
{C$_{60}$} fullerene in spherical harmonics",
journal = j-IJQC,
volume = "111",
number = "11",
pages = "2478--2481",
month = sep,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22540",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:11 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Mar 2010",
}
@Article{Yakushevich:2011:DSD,
author = "L. V. Yakushevich",
title = "{DNA} structure and dynamics: {Potential} of
interactions between two complementary {DNA} bases",
journal = j-IJQC,
volume = "111",
number = "11",
pages = "2482--2489",
month = sep,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22735",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:11 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Sep 2010",
}
@Article{Tchougreeff:2011:CES,
author = "Andrei L. Tchougr{\'e}eff and Richard Dronskowski",
title = "Crystal and electronic structure of the room
temperature organometallic ferrimagnet {V(TCNE)$_2$}.
{Analysis} of numerical {DoS} and magnetic properties
as related to orbital and spin-{Hamiltonian} models",
journal = j-IJQC,
volume = "111",
number = "11",
pages = "2490--2509",
month = sep,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22661",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:11 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Jun 2010",
}
@Article{Pupyshev:2011:ESH,
author = "Vladimir I. Pupyshev",
title = "Electronic states of hydrogen atom in tetrahedral and
similar polyhedral cavities",
journal = j-IJQC,
volume = "111",
number = "11",
pages = "2510--2518",
month = sep,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22733",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:11 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "31 Aug 2010",
}
@Article{Vitkovskaya:2011:MVM,
author = "Nadezhda M. Vitkovskaya and Elena Yu. Larionova and
Vladimir B. Kobychev and Natalia V. Kaempf and Boris A.
Trofimov",
title = "Methanol vinylation mechanism in the {KOH\slash
DMSO\slash CH$_3$ OH\slash C$_2$ H$_2$} system",
journal = j-IJQC,
volume = "111",
number = "11",
pages = "2519--2524",
month = sep,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22643",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:11 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Jun 2010",
}
@Article{Makshakova:2011:GVF,
author = "Olga Makshakova and Denis Chachkov and Elena
Ermakova",
title = "Geometry and vibrational frequencies of the helical
polypeptide complexes with ligand molecules",
journal = j-IJQC,
volume = "111",
number = "11",
pages = "2525--2539",
month = sep,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22644",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:11 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Jun 2010",
}
@Article{Irgibaeva:2011:MPS,
author = "Irina Smailovna Irgibaeva and Nikolay Barashkov and
Anuar Aldongarov and Artur Mantel and Irina
Barashkova",
title = "Modeling of plastic scintillation composition of
poly(methyl methacrylate)--naphthalene--{POPOP}",
journal = j-IJQC,
volume = "111",
number = "11",
pages = "2540--2544",
month = sep,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22724",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:11 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "31 Aug 2010",
}
@Article{Mitin:2011:LTI,
author = "Alexander V. Mitin",
title = "Lagrange-type iterative methods for calculation of
extreme eigenvalues of generalized eigenvalue problem
with large symmetric matrices",
journal = j-IJQC,
volume = "111",
number = "11",
pages = "2545--2554",
month = sep,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22719",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:11 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "31 Aug 2010",
}
@Article{Mitin:2011:EAA,
author = "Alexander V. Mitin",
title = "Effect of amino acid polarization in force field
biomolecular calculations",
journal = j-IJQC,
volume = "111",
number = "11",
pages = "2555--2559",
month = sep,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22692",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:11 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "31 Aug 2010",
}
@Article{Mitin:2011:ICW,
author = "Alexander V. Mitin",
title = "Ab initio calculations of weakly bonded {He$_2$} and
{Be$_2$} molecules by {MRCI} method with pseudo-natural
molecular orbitals",
journal = j-IJQC,
volume = "111",
number = "11",
pages = "2560--2567",
month = sep,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22691",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:11 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "31 Aug 2010",
}
@Article{Ignatiev:2011:HSP,
author = "V. D. Ignatiev",
title = "How to solve the problem of dynamical correlation of
electrons in the ground state helium atom?",
journal = j-IJQC,
volume = "111",
number = "11",
pages = "2568--2574",
month = sep,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22821",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:11 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
note = "See erratum \cite{Ignatiev:2012:EHS}.",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "31 Aug 2010",
}
@Article{Ysupova:2011:TTE,
author = "A. A. Ysupova and A. G. Shamov and R. T. Ahmetova and
V. A. Pervushin and A. I. Hatsrinov",
title = "Titanium tetrachloride as electrophilic activator in
the technology of inorganic polysulfides",
journal = j-IJQC,
volume = "111",
number = "11",
pages = "2575--2578",
month = sep,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22754",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:11 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Jan 2011",
}
@Article{Zagoulaev:2011:MNS,
author = "Serge N. Zagoulaev",
title = "Magnetic neutron scattering anti-{Bragg} solution",
journal = j-IJQC,
volume = "111",
number = "11",
pages = "2579--2591",
month = sep,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22706",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:11 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "31 Aug 2010",
}
@Article{Pavlov:2011:ETF,
author = "Mikhail Pavlov and Alexander Ermilov",
title = "The electronic terms of the finite-length nanotubes,
generated by edge states: {A CASSCF} study",
journal = j-IJQC,
volume = "111",
number = "11",
pages = "2592--2601",
month = sep,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22650",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:11 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Jun 2010",
}
@Article{Abarenkov:2011:EAO,
author = "I. V. Abarenkov and M. A. Boyko and P. V. Sushko",
title = "Embedding and atomic orbitals hybridization",
journal = j-IJQC,
volume = "111",
number = "11",
pages = "2602--2619",
month = sep,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22820",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:11 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "31 Aug 2010",
}
@Article{Khokhriakov:2011:IHS,
author = "Nicolai Khokhriakov and Vladimir Kodolov",
title = "Influence of hydroxyfullerene on the structure of
water",
journal = j-IJQC,
volume = "111",
number = "11",
pages = "2620--2624",
month = sep,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22783",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:11 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 Oct 2010",
}
@Article{Arbuznikov:2011:ALH,
author = "Alexei V. Arbuznikov and Martin Kaupp",
title = "Advances in local hybrid exchange-correlation
functionals: from thermochemistry to magnetic-resonance
parameters and hyperpolarizabilities",
journal = j-IJQC,
volume = "111",
number = "11",
pages = "2625--2638",
month = sep,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22721",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:11 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Sep 2010",
}
@Article{Solkan:2011:PHF,
author = "V. N. Solkan and G. M. Zhidomirov",
title = "Post-{Hartree--Fock} ({MP2} and {MP4}) study on
decomposition of nitrous oxide on the nonframework
{AlO(+)} site in {ZSM-5} zeolite",
journal = j-IJQC,
volume = "111",
number = "11",
pages = "2639--2648",
month = sep,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22819",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:11 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "31 Aug 2010",
}
@Article{Freidzon:2011:ISS,
author = "Alexandra Y. Freidzon and Alexander A. Bagatur'yants
and Evgeny N. Ushakov and Sergey P. Gromov and Michael
V. Alfimov",
title = "Ab initio study of the structure, spectral,
ionochromic, and fluorochromic properties of
benzoazacrown-containing dyes as potential optical
molecular sensors",
journal = j-IJQC,
volume = "111",
number = "11",
pages = "2649--2662",
month = sep,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22778",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:11 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Sep 2010",
}
@Article{Tsyshevsky:2011:TSE,
author = "Roman V. Tsyshevsky and Guzel G. Garifzianova and Ilia
V. Aristov and Alexander G. Shamov and Grigorii M.
Khrapkovskii",
title = "Theoretical study of ethene hydrogenation reaction on
{Ir$_4$} tetrahedral cluster",
journal = j-IJQC,
volume = "111",
number = "11",
pages = "2663--2670",
month = sep,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22856",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:11 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Sep 2010",
}
@Article{Dolin:2011:QCM,
author = "S. P. Dolin and A. A. Levin and T. Yu. Mikhailova and
M. V. Solin and N. V. Zinova",
title = "Quantum-chemical modeling of squaric acid
ferroelectric behavior",
journal = j-IJQC,
volume = "111",
number = "11",
pages = "2671--2676",
month = sep,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22743",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:11 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "31 Aug 2010",
}
@Article{Balakina:2011:QCS,
author = "Marina Yu. Balakina and Olga D. Fominykh",
title = "The quantum-chemical study of organic octupolar
chromophore triaminotrinitrobenzene and the dimer:
{Topological} analysis and nonlinear optical
characteristics",
journal = j-IJQC,
volume = "111",
number = "11",
pages = "2677--2687",
month = sep,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22742",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:11 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Sep 2010",
}
@Article{Fedoseeva:2011:ESC,
author = "Yu. V. Fedoseeva and L. G. Bulusheva and A. V. Okotrub
and I. P. Asanov and S. I. Troyanov and D. V. Vyalikh",
title = "Electronic structure of the chlorinated fullerene
{C$_{60}$ Cl$_{30}$} studied by quantum chemical
modeling of {X}-ray absorption spectra",
journal = j-IJQC,
volume = "111",
number = "11",
pages = "2688--2695",
month = sep,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22777",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:11 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Oct 2010",
}
@Article{Bulusheva:2011:SSN,
author = "Lyubov G. Bulusheva and Olga V. Sedelnikova and
Alexander V. Okotrub",
title = "Substitutional sites of nitrogen atoms in carbon
nanotubes and their influence on field-emission
characteristics",
journal = j-IJQC,
volume = "111",
number = "11",
pages = "2696--2704",
month = sep,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22859",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:11 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "31 Aug 2010",
}
@Article{Buzko:2011:DSC,
author = "Vladimir Buzko and Igor Sukhno and Alexey Polushin and
Denis Kashaev",
title = "{DFT} study of ceric subgroup {Ln(H$_2$ O)$_9^{3+}$}
aqua ions",
journal = j-IJQC,
volume = "111",
number = "11",
pages = "2705--2711",
month = sep,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22822",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:11 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "31 Aug 2010",
}
@Article{Slanina:2011:CSM,
author = "Zden{\v{e}}k Slanina and Filip Uhl{\'\i}k and
Shyi-Long Lee and Ludwik Adamowicz and Takeshi Akasaka
and Shigeru Nagase",
title = "Computed stabilities in metallofullerene series:
{Al@C$_{82}$}, {Sc@C$_{82}$}, {Y@C$_{82}$}, and
{La@C$_{82}$}",
journal = j-IJQC,
volume = "111",
number = "11",
pages = "2712--2718",
month = sep,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22808",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:11 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "31 Aug 2010",
}
@Article{Pupyshev:2011:NFS,
author = "Vladimir I. Pupyshev",
title = "Nikolai {F}. {Stepanov}: {Half}-a-century passion for
quantum chemistry",
journal = j-IJQC,
volume = "111",
number = "11",
pages = "2719--2725",
month = sep,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22770",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:11 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "31 Aug 2010",
}
@Article{Pearson:2011:NPA,
author = "Ralph G. Pearson",
title = "A new property of atom energies",
journal = j-IJQC,
volume = "111",
number = "12",
pages = "2727--2731",
month = oct,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22553",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:11 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 May 2010",
}
@Article{Caetano:2011:UNN,
author = "C. Caetano and J. L. {Reis, Jr.} and J. Amorim and M.
Ruv Lemes and A. {Dal Pino, Jr.}",
title = "Using neural networks to solve nonlinear differential
equations in atomic and molecular physics",
journal = j-IJQC,
volume = "111",
number = "12",
pages = "2732--2740",
month = oct,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22572",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:11 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 May 2010",
}
@Article{Sardar:2011:CTD,
author = "Subhankar Sardar and Amit Kumar Paul and Rahul Sharma
and Satrajit Adhikari",
title = "A ``classical'' trajectory driven nuclear dynamics by
a parallelized quantum-classical approach to a
realistic model {Hamiltonian} of benzene radical
cation",
journal = j-IJQC,
volume = "111",
number = "12",
pages = "2741--2759",
month = oct,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22578",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:11 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 May 2010",
}
@Article{Du:2011:RIT,
author = "Zhibin Du and Bo Zhou",
title = "On {Randi{\'c}} indices of trees, unicyclic graphs,
and bicyclic graphs",
journal = j-IJQC,
volume = "111",
number = "12",
pages = "2760--2770",
month = oct,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22596",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:11 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 May 2010",
}
@Article{Monajjemi:2011:SSE,
author = "M. Monajjemi and M. Khosravi and B. Honarparvar and F.
Mollaamin",
title = "Substituent and solvent effects on the structural
bioactivity and anticancer characteristic of catechin
as a bioactive constituent of green tea",
journal = j-IJQC,
volume = "111",
number = "12",
pages = "2771--2777",
month = oct,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22612",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:11 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 May 2010",
}
@Article{Ding:2011:IMR,
author = "Yan-Li Ding and Ji-Rong Mu and Chun-Hui Wang and
Zhong-Zhi Yang",
title = "Insight into {Markovnikov} regioselectivity rule via
molecular face and {ABEEM-$\sigma \pi$} theory",
journal = j-IJQC,
volume = "111",
number = "12",
pages = "2778--2787",
month = oct,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22619",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:11 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Jun 2010",
}
@Article{Heidarzadeh:2011:QDB,
author = "Farnaz Heidarzadeh and Shant Shahbazian",
title = "The quantum divided basins: a new class of quantum
subsystems",
journal = j-IJQC,
volume = "111",
number = "12",
pages = "2788--2801",
month = oct,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22629",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:11 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 May 2010",
}
@Article{Ghosh:2011:DSDb,
author = "Dulal C. Ghosh and Nazmul Islam",
title = "Determination of some descriptors of the real world
working on the fundamental identity of the basic
concept and the origin of the electronegativity and the
global hardness of atoms. {Part} 2: {Computation} of
the dipole moments of some heteronuclear diatomics",
journal = j-IJQC,
volume = "111",
number = "12",
pages = "2802--2810",
month = oct,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22651",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:11 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Oct 2010",
}
@Article{Ghosh:2011:CTA,
author = "Dulal C. Ghosh and Nazmul Islam",
title = "Charge transfer associated with the physical process
of hardness equalization and the chemical event of the
molecule formation and the dipole moments",
journal = j-IJQC,
volume = "111",
number = "12",
pages = "2811--2819",
month = oct,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22653",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:11 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Oct 2010",
}
@Article{Alexander:2011:DRS,
author = "S. A. Alexander and R. L. Coldwell",
title = "Decay rates of select magnetic quadrupole transitions
in helium",
journal = j-IJQC,
volume = "111",
number = "12",
pages = "2820--2824",
month = oct,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22670",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:11 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Aug 2010",
}
@Article{Shi:2011:MID,
author = "De-Heng Shi and Hui Liu and Xiao-Niu Zhang and
Jin-Feng Sun and Yu-Fang Liu and Zun-Lue Zhu",
title = "{MRCI} investigations on dissociation energy and
molecular constants of {BCl(X$^1\Sigma^+$)} radical",
journal = j-IJQC,
volume = "111",
number = "12",
pages = "2825--2834",
month = oct,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22699",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:11 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Oct 2010",
}
@Article{Yu:2011:NGR,
author = "Jia-Feng Yu and Xiao Sun and Ji-Hua Wang",
title = "A novel {$2$D} graphical representation of protein
sequence based on individual amino acid",
journal = j-IJQC,
volume = "111",
number = "12",
pages = "2835--2843",
month = oct,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22709",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:11 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Oct 2010",
}
@Article{Olson:2011:ATS,
author = "John A. Olson",
title = "Atomic term symbols via partitioning techniques",
journal = j-IJQC,
volume = "111",
number = "12",
pages = "2844--2850",
month = oct,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22765",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:11 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Oct 2010",
}
@Article{Laikov:2011:IMA,
author = "Dimitri N. Laikov",
title = "Intrinsic minimal atomic basis representation of
molecular electronic wavefunctions",
journal = j-IJQC,
volume = "111",
number = "12",
pages = "2851--2867",
month = oct,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22767",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:11 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Oct 2010",
}
@Article{Pop:2011:TCH,
author = "Raluca Pop and Mihai Medeleanu and Carol Csunderlik",
title = "Theoretical considerations on the hydrolysis of
2-dichloromethylbenzimidazole",
journal = j-IJQC,
volume = "111",
number = "12",
pages = "2868--2873",
month = oct,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22776",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:11 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Oct 2010",
}
@Article{Lu:2011:TIC,
author = "Nan Lu and Shizhen Mi and Dezhan Chen and Guiqiu
Zhang",
title = "Theoretical investigation on chiral cinchona alkaloid
salts-catalyzed asymmetric epoxidation of cyclic
enones",
journal = j-IJQC,
volume = "111",
number = "12",
pages = "2874--2881",
month = oct,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22567",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:11 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Oct 2010",
}
@Article{Mendez-Fragoso:2011:HAS,
author = "R. M{\'e}ndez-Fragoso and E. Ley-Koo",
title = "The hydrogen atom in a semi-infinite space with an
elliptical cone boundary",
journal = j-IJQC,
volume = "111",
number = "12",
pages = "2882--2897",
month = oct,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22569",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:11 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 May 2010",
}
@Article{Han:2011:TSR,
author = "De-Man Han and Guo-Liang Dai and Hao Chen and Yong
Wang and Ai-Guo Zhong and Cai-Ping Lin and Dan Chen",
title = "Theoretical study on the reactions of {Nb} and
{Nb$^+$} with {CO$_2$} in gas phase",
journal = j-IJQC,
volume = "111",
number = "12",
pages = "2898--2909",
month = oct,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22580",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:11 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 May 2010",
}
@Article{Fan:2011:CEB,
author = "Hong-Yi Fan and Hong-Chun Yuan and Jun-hua Chen",
title = "Calculating electron binding energies for quadratic
fermion {Hamiltonian} by virtue of the {IEO} method",
journal = j-IJQC,
volume = "111",
number = "12",
pages = "2910--2913",
month = oct,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22581",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:11 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 May 2010",
}
@Article{daSilva:2011:TST,
author = "Larissa Tunes da Silva and Jos{\'e} Roberto dos Santos
Politi and Ricardo Gargano",
title = "Theoretical study of tetrahydrofuran: {Comparative}
investigation of spectroscopic and structural
properties between gas and liquid phases",
journal = j-IJQC,
volume = "111",
number = "12",
pages = "2914--2921",
month = oct,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22587",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:11 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 May 2010",
}
@Article{Pan:2011:DSM,
author = "Ya-Ru Pan and Yi-Zhen Tang and Jing-Yu Sun and Hao Sun
and Rong-Shun Wang",
title = "The {DFT} study on mechanisms for {NCO} with {C$_2$
H$_5$} reaction",
journal = j-IJQC,
volume = "111",
number = "12",
pages = "2922--2930",
month = oct,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22589",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:11 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Oct 2010",
}
@Article{Kaur:2011:HBC,
author = "Damanjit Kaur and Ruchi Kohli",
title = "Hydrogen bond cooperativity in dimers of hydroxamic
acids",
journal = j-IJQC,
volume = "111",
number = "12",
pages = "2931--2943",
month = oct,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22592",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:11 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 May 2010",
}
@Article{Yurdakul:2011:QCS,
author = "{\c{S}}enay Yurdakul and Serdar Bado{\u{g}}lu",
title = "Quantum chemical studies on prototautomerism of
{1H-imidazo[4,5-c]pyridine}",
journal = j-IJQC,
volume = "111",
number = "12",
pages = "2944--2959",
month = oct,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22595",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:11 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 May 2010",
}
@Article{Hamdan:2011:TSV,
author = "A. Hamdan and M. Korek",
title = "Theoretical study with vibration--rotation and dipole
moment calculations of quartet states of the {CrCl}
molecule",
journal = j-IJQC,
volume = "111",
number = "12",
pages = "2960--2965",
month = oct,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22602",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:11 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 May 2010",
}
@Article{Khamatgalimov:2011:ESS,
author = "Ayrat R. Khamatgalimov and Valeri I. Kovalenko",
title = "Electronic structure and stability of {C$_{86}$}
fullerene {Isolated-Pentagon-Rule} isomers",
journal = j-IJQC,
volume = "111",
number = "12",
pages = "2966--2971",
month = oct,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22603",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:11 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 May 2010",
}
@Article{Chaudhari:2011:TIM,
author = "Ajay Chaudhari and Mahadevappa Naganathappa and M. N.
Shinde and A. C. Kumbharkhane",
title = "Theoretical investigation of molecular interactions in
dioxane and water using hydrogen bonding model and
density functional method",
journal = j-IJQC,
volume = "111",
number = "12",
pages = "2972--2979",
month = oct,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22605",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:11 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 May 2010",
}
@Article{Yang:2011:EQM,
author = "Ciann-Dong Yang and Hung-Jen Weng",
title = "Electronic quantum motions in hydrogen molecule ion",
journal = j-IJQC,
volume = "111",
number = "12",
pages = "2980--2999",
month = oct,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22608",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:11 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Jun 2010",
}
@Article{Bouazza:2011:SHS,
author = "Safa Bouazza",
title = "Semiempirical hyperfine structure and ab initio
isotope shift predictions in {Zr II}",
journal = j-IJQC,
volume = "111",
number = "12",
pages = "3000--3007",
month = oct,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22614",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:11 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 May 2010",
}
@Article{Nowroozi:2011:NSI,
author = "A. Nowroozi and H. Roohi and M. Poorsargol and P.
Mohammadzadeh Jahani and H. Hajiabadi and H. Raissi",
title = "{NH\dottedbond{}S} and {SH\dottedbond{}N}
intramolecular hydrogen bond in
$\beta$-thioaminoacrolein: a quantum chemical study",
journal = j-IJQC,
volume = "111",
number = "12",
pages = "3008--3016",
month = oct,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22615",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:11 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Jun 2010",
}
@Article{Wu:2011:TAH,
author = "Dongling Wu and Dianzeng Jia",
title = "Theoretical analysis on the hydrogen bonding and
reactivity that associated with the proton transfer
reaction of carboxylic acid dimers and their monosulfur
derivatives",
journal = j-IJQC,
volume = "111",
number = "12",
pages = "3017--3023",
month = oct,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22617",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:11 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Jun 2010",
}
@Article{Lu:2011:TSMc,
author = "Xiu Hui Lu and Xin Che and Le Yi Shi and Jun Feng Han
and Zhen Xia Lian",
title = "Theoretical study of mechanism of extraction reaction
between germylene carbene and its derivatives and
thiirane",
journal = j-IJQC,
volume = "111",
number = "12",
pages = "3024--3028",
month = oct,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22621",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:11 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Oct 2010",
}
@Article{Zhang:2011:DDS,
author = "Yue Zhang and Tianlei Zhang and Wenliang Wang",
title = "Direct dynamics study on mechanism and kinetics of the
biradical self-reaction of {HOO}",
journal = j-IJQC,
volume = "111",
number = "12",
pages = "3029--3039",
month = oct,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22632",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:11 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Oct 2010",
}
@Article{Nowroozi:2011:RIH,
author = "A. Nowroozi and H. Raissi and H. Hajiabadi and P.
Mohammadzadeh Jahani",
title = "Reinvestigation of intramolecular hydrogen bond in
malonaldehyde derivatives: an ab initio, {AIM} and
{NBO} study",
journal = j-IJQC,
volume = "111",
number = "12",
pages = "3040--3047",
month = oct,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22635",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:11 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Oct 2010",
}
@Article{Liang:2011:GPH,
author = "Jun-Xi Liang and Zhi-Yuan Geng and Yong-Cheng Wang",
title = "The gas-phase {H}-abstraction reactions of {CCl$_3$ H}
with {CX$^1$ X$^{2\cdot-}$ (X$^1$ X$^2$ = HF, HCl, HBr,
HI, FF, ClCl, BrBr, and II)}, a {DFT} study",
journal = j-IJQC,
volume = "111",
number = "12",
pages = "3048--3056",
month = oct,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22642",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:11 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Dec 2010",
}
@Article{Solimannejad:2011:GOC,
author = "Mohammad Solimannejad and Shokofeh Massahi and Ibon
Alkorta",
title = "Glyoxal oligomers: a computational study",
journal = j-IJQC,
volume = "111",
number = "12",
pages = "3057--3069",
month = oct,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22652",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:11 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Jul 2010",
}
@Article{Li:2011:TST,
author = "Xiaoyan Li and Lingpeng Meng and Yanli Zeng and
Xueying Zhang and Shijun Zheng",
title = "Theoretical study on two types of weak interactions
between methylenecyclopropane and {XY (X, Y $=$ H, F,
Cl, and Br)}",
journal = j-IJQC,
volume = "111",
number = "12",
pages = "3070--3079",
month = oct,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22663",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:11 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Oct 2010",
}
@Article{Mejia:2011:EEW,
author = "Sol M. Mej{\'\i}a and Juan F. Orrego and Juan F.
Espinal and Patricio Fuentealba and Fanor
Mondrag{\'o}n",
title = "Exploration of the (ethanol)$_4$--water
heteropentamers potential energy surface by simulated
annealing and {Ab} initio molecular dynamics",
journal = j-IJQC,
volume = "111",
number = "12",
pages = "3080--3096",
month = oct,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22664",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:11 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Oct 2010",
}
@Article{Barrera:2011:SOH,
author = "Mauricio Barrera",
title = "Study of the orbital hardness and the {Kohn--Sham}
radius on single monoatomic anions",
journal = j-IJQC,
volume = "111",
number = "12",
pages = "3097--3111",
month = oct,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22679",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:11 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 Oct 2010",
}
@Article{Ozdemiir:2011:QCI,
author = "Namik {\"O}zdemi{\i}r and Bi{\i}lge Eren and Muharrem
Di{\i}n{\c{c}}er and Yunus Bekdemi{\i}r",
title = "Quantum-chemical, {IR}, {NMR}, and {X}-ray diffraction
studies on
2-(4-chlorophenyl)-1-methyl-1{H}-benzo[d]imidazole",
journal = j-IJQC,
volume = "111",
number = "12",
pages = "3112--3124",
month = oct,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22697",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:11 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 Jul 2010",
}
@Article{Huang:2011:TIM,
author = "Mingqiang Huang and Zhenya Wang and Liqing Hao and
Weijun Zhang",
title = "Theoretical investigation on the mechanism and
kinetics of {OH} radical with ethylbenzene",
journal = j-IJQC,
volume = "111",
number = "12",
pages = "3125--3134",
month = oct,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22751",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:11 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Oct 2010",
}
@Article{Vikas:2011:EPE,
author = "Vikas",
title = "Effective potential energy curves of {H$_2$} molecule
evolving in a strong time-dependent magnetic field",
journal = j-IJQC,
volume = "111",
number = "12",
pages = "3135--3150",
month = oct,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22784",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:11 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Oct 2010",
}
@Article{Nguyen:2011:TSI,
author = "Ngoc Ha Nguyen and Minh Cam Le",
title = "Theoretical study of the interaction between {C$_2$
H$_5$ OH} and mordenite zeolite by periodic density
functional theory method",
journal = j-IJQC,
volume = "111",
number = "12",
pages = "3151--3166",
month = oct,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22566",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:11 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 May 2010",
}
@Article{Xu:2011:BCM,
author = "Shuhong Xu and Chunlei Wang and Yiping Cui",
title = "Bonding characters of {M-Cd$_4$Te$_4$} and
{M-Cd$_3$Te$_3$ (M $=$ Cr, Cu, Ag, Al, Cd, and Zn)}
clusters",
journal = j-IJQC,
volume = "111",
number = "12",
pages = "3167--3173",
month = oct,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22573",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:11 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Jun 2010",
}
@Article{Xu:2011:CSE,
author = "Hong-Liang Xu and Fang-Fang Wang and Wei Chen and
Guang-Tao Yu",
title = "The complexant shape effect on first
(hyper)polarizability of alkalides {Li$^+$ (NH$_2$
CH$_3$)$_4$ M$^-$ (M $=$ Li, Na, and K)}",
journal = j-IJQC,
volume = "111",
number = "12",
pages = "3174--3183",
month = oct,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22613",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:11 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 May 2010",
}
@Article{Esrafili:2011:CSC,
author = "Mehdi D. Esrafili and Javad Beheshtian and Nasser L.
Hadipour",
title = "Computational study on the characteristics of the
interaction in linear urea clusters",
journal = j-IJQC,
volume = "111",
number = "12",
pages = "3184--3195",
month = oct,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22628",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:11 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Oct 2010",
}
@Article{Solimannejad:2011:UHB,
author = "Mohammad Solimannejad and Steve Scheiner",
title = "Unconventional {H}-bonds: {SH\dottedbond{}N}
interaction",
journal = j-IJQC,
volume = "111",
number = "12",
pages = "3196--3200",
month = oct,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22637",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:11 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Jul 2010",
}
@Article{Granja:2011:DFS,
author = "Faustino Aguilera Granja and Reinaldo Pis Diez",
title = "A density functional study of the interaction of
dihydrogen with {Mo$_N$} clusters {$(N = 2{\rm }8)$}.
{Adsorption} and dissociation of {H$_2$} and cluster
reconstruction after desorption",
journal = j-IJQC,
volume = "111",
number = "12",
pages = "3201--3211",
month = oct,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22683",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:11 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Oct 2010",
}
@Article{Li:2011:CCM,
author = "Shuo Li and J. R. Fried and Jeremy Sauer and John
Colebrook and Douglas S. Dudis",
title = "Computational chemistry and molecular simulations of
phosphoric acid",
journal = j-IJQC,
volume = "111",
number = "12",
pages = "3212--3229",
month = oct,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22702",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:11 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Sep 2010",
}
@Article{Yamaguchi:2011:TPT,
author = "Yoichi Yamaguchi",
title = "Transport properties of two-dimensionally fused zinc
porphyrins from linear-response approach",
journal = j-IJQC,
volume = "111",
number = "12",
pages = "3230--3238",
month = oct,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22717",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:11 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "31 Aug 2010",
}
@Article{Deepa:2011:SPE,
author = "P. Deepa and P. Kolandaivel and K. Senthilkumar",
title = "Structural properties and the effect of
2,6-diaminoanthraquinone on {$G$-tetrad},
non-{$G$-tetrads}, and mixed tetrads --- a density
functional theory study",
journal = j-IJQC,
volume = "111",
number = "12",
pages = "3239--3250",
month = oct,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22720",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:11 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Oct 2010",
}
@Article{Massa:2011:BR,
author = "Lou Massa",
title = "Book {Review}",
journal = j-IJQC,
volume = "111",
number = "12",
pages = "3251--3251",
month = oct,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22892",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:11 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Aug 2010",
}
@Article{Randic:2011:ERS,
author = "Milan Randi{\'c} and Alexandru T. Balaban",
title = "Erratum: {Ring} signatures for benzenoids with up to
seven rings, {Part} 1: {Catacondensed} systems",
journal = j-IJQC,
volume = "111",
number = "12",
pages = "3252--3253",
month = oct,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22550",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:11 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
note = "See \cite{Randic:2008:RSB}.",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Nov 2010",
}
@Article{Robb:2011:F,
author = "Mike Robb and Per Siegbahn and Roland Lindh",
title = "Foreword",
journal = j-IJQC,
volume = "111",
number = "13",
pages = "3255--3255",
day = "5",
month = nov,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23105",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:11 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 Apr 2011",
}
@Article{Siegbahn:2011:BRM,
author = "Per Siegbahn and Roland Lindh",
title = "{Bj{\"o}rn O. Roos}: 1937--2010. {Mentor}, colleague,
innovator",
journal = j-IJQC,
volume = "111",
number = "13",
pages = "3256--3259",
day = "5",
month = nov,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23104",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:11 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 Apr 2011",
}
@Article{Pyykko:2011:BOR,
author = "Pekka Pyykk{\"o}",
title = "{Bj{\"o}rn Olof Roos} (1937--2010)",
journal = j-IJQC,
volume = "111",
number = "13",
pages = "3260--3260",
day = "5",
month = nov,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23115",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:11 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 May 2011",
}
@Article{Merchan:2011:RDL,
author = "Manuela Merch{\'a}n",
title = "In remembrance of {Dr. Luis Serrano-Andr{\'e}s}",
journal = j-IJQC,
volume = "111",
number = "13",
pages = "3261--3262",
day = "5",
month = nov,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23114",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:11 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 Apr 2011",
}
@Article{Shavitt:2011:PBR,
author = "Isaiah Shavitt",
title = "Perspective: {Bj{\"o}rn Roos} and direct configuration
interaction",
journal = j-IJQC,
volume = "111",
number = "13",
pages = "3263--3266",
day = "5",
month = nov,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22949",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:11 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 Dec 2010",
}
@Article{Olsen:2011:CMP,
author = "Jeppe Olsen",
title = "The {CASSCF} method: a perspective and commentary",
journal = j-IJQC,
volume = "111",
number = "13",
pages = "3267--3272",
day = "5",
month = nov,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23107",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:11 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 May 2011",
}
@Article{Pulay:2011:PCM,
author = "Peter Pulay",
title = "A perspective on the {CASPT2} method",
journal = j-IJQC,
volume = "111",
number = "13",
pages = "3273--3279",
day = "5",
month = nov,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23052",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:11 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Apr 2011",
}
@Article{Gordon:2011:PRA,
author = "Mark S. Gordon and Luke Roskop and Ajitha Devarajan",
title = "Perspective on {``The restricted active space
self-consistent-field method, implemented with a
split-graph unitary group approach''}",
journal = j-IJQC,
volume = "111",
number = "13",
pages = "3280--3283",
day = "5",
month = nov,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23017",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:11 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Jan 2011",
}
@Article{Serrano-Andres:2011:OSU,
author = "Luis Serrano-Andr{\'e}s",
title = "Organic spectroscopy under {Bj{\"o}rn O. Roos}",
journal = j-IJQC,
volume = "111",
number = "13",
pages = "3284--3290",
day = "5",
month = nov,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23116",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:11 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 Apr 2011",
}
@Article{Pierloot:2011:TMC,
author = "K. Pierloot",
title = "Transition metals compounds: {Outstanding} challenges
for multiconfigurational methods",
journal = j-IJQC,
volume = "111",
number = "13",
pages = "3291--3301",
day = "5",
month = nov,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23029",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:11 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Mar 2011",
}
@Article{Gagliardi:2011:SAC,
author = "Laura Gagliardi",
title = "The study of actinide chemistry with
multiconfigurational quantum chemical methods",
journal = j-IJQC,
volume = "111",
number = "13",
pages = "3302--3306",
day = "5",
month = nov,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22992",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:11 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Jan 2011",
}
@Article{Szymczak:2011:IAS,
author = "Jaroslaw J. Szymczak and Mario Barbatti and Hans
Lischka",
title = "Influence of the active space on {CASSCF} nonadiabatic
dynamics simulations",
journal = j-IJQC,
volume = "111",
number = "13",
pages = "3307--3315",
day = "5",
month = nov,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22978",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:11 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Jan 2011",
}
@Article{Gamez:2011:TTS,
author = "Jos{\'e} A. G{\'a}mez and Luis Serrano-andr{\'e}s and
Manuel Y{\'a}{\~n}ez",
title = "Two- and three-state conical intersections in the
electron capture dissociation of disulfides: {The}
importance of multireference calculations",
journal = j-IJQC,
volume = "111",
number = "13",
pages = "3316--3323",
day = "5",
month = nov,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23015",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:11 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Feb 2011",
}
@Article{Gilka:2011:BHF,
author = "Natalie Gilka and Jan Philip Solovej and Peter R.
Taylor",
title = "Behavior of the {Hartree--Fock} energy at short
internuclear distances",
journal = j-IJQC,
volume = "111",
number = "13",
pages = "3324--3328",
day = "5",
month = nov,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23043",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:11 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Mar 2011",
}
@Article{Veryazov:2011:HSA,
author = "Valera Veryazov and Per {\AA}ke Malmqvist and
Bj{\"o}rn O. Roos",
title = "How to select active space for multiconfigurational
quantum chemistry?",
journal = j-IJQC,
volume = "111",
number = "13",
pages = "3329--3338",
day = "5",
month = nov,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23068",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:11 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 Apr 2011",
}
@Article{Melaccio:2011:UQM,
author = "Federico Melaccio and Massimo Olivucci and Roland
Lindh and Nicolas Ferr{\'e}",
title = "Unique {QM\slash MM} potential energy surface
exploration using microiterations",
journal = j-IJQC,
volume = "111",
number = "13",
pages = "3339--3346",
day = "5",
month = nov,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23067",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:11 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 Apr 2011",
}
@Article{Nicolaides:2011:SPS,
author = "Cleanthes A. Nicolaides",
title = "State- and property-specific quantum chemistry:
{Basic} characteristics, and sample applications to
atomic, molecular, and metallic ground and excited
states of beryllium",
journal = j-IJQC,
volume = "111",
number = "13",
pages = "3347--3361",
day = "5",
month = nov,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23106",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:11 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 Apr 2011",
}
@Article{Borin:2011:ESG,
author = "Antonio Carlos Borin and Jo{\~a}o Paulo Gobbo",
title = "Electronic structure of the ground and low-lying
electronic states of {MoB} and {MoB$^+$}",
journal = j-IJQC,
volume = "111",
number = "13",
pages = "3362--3370",
day = "5",
month = nov,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22963",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:11 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Jan 2011",
}
@Article{Chen:2011:MTS,
author = "Shu-Feng Chen and Ling Yue and Ya-Jun Liu and Roland
Lindh",
title = "Multireference theoretical studies on the solvent
effect of firefly multicolor bioluminescence",
journal = j-IJQC,
volume = "111",
number = "13",
pages = "3371--3377",
day = "5",
month = nov,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22966",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:11 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Jan 2011",
}
@Article{Dou:2011:PEC,
author = "Xiaotong Dou and Huixian Han and Gaohong Zhai and
Bingbing Suo",
title = "Potential energy curves and interpretation of
electronic spectrum of the yttrium nitride",
journal = j-IJQC,
volume = "111",
number = "13",
pages = "3378--3384",
day = "5",
month = nov,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23002",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:11 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "1 Feb 2011",
}
@Article{DeGraaf:2011:RML,
author = "Coen {De Graaf} and Carmen Sousa",
title = "On the role of the metal-to-ligand charge transfer
states in the light-induced spin crossover in
{Fe$^{II}$} (bpy)$_3$",
journal = j-IJQC,
volume = "111",
number = "13",
pages = "3385--3393",
day = "5",
month = nov,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22991",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:11 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Feb 2011",
}
@Article{Kinzel:2011:RSP,
author = "Daniel Kinzel and Jes{\'u}s Gonz{\'a}lez-V{\'a}zquez
and Leticia Gonz{\'a}lez",
title = "The role of $\pi \sigma^*$ states in the
photochemistry of the chiral fluoroethylene derivative
(4-methylcyclohexylidene)fluoromethane",
journal = j-IJQC,
volume = "111",
number = "13",
pages = "3394--3404",
day = "5",
month = nov,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23026",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:11 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Mar 2011",
}
@Article{Mercier:2011:CDM,
author = "Yannick Mercier and Mar Reguero",
title = "Comparison of the deactivation mechanism of
5-fluorouracil with that of its parent system, uracil:
{The} need of the use of the {MS-CASPT2} method",
journal = j-IJQC,
volume = "111",
number = "13",
pages = "3405--3415",
day = "5",
month = nov,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23027",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:11 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Mar 2011",
}
@Article{Bendazzoli:2011:FCI,
author = "Gian Luigi Bendazzoli and Stefano Evangelisti and
Antonio Monari",
title = "Full-configuration-interaction study of the
metal-insulator transition in a model system: {H$_n$}
linear chains n =4, 6,{\ldots}, 16",
journal = j-IJQC,
volume = "111",
number = "13",
pages = "3416--3423",
day = "5",
month = nov,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23047",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:11 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 Apr 2011",
}
@Article{Larsson:2011:AC,
author = "Sven Larsson",
title = "Applications of {CASSCF}",
journal = j-IJQC,
volume = "111",
number = "13",
pages = "3424--3430",
day = "5",
month = nov,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23016",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:11 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Apr 2011",
}
@Article{Gonzalez-Luque:2011:RTS,
author = "Remedios Gonz{\'a}lez-Luque and Gloria
Olaso-Gonz{\'a}lez and Manuela Merch{\'a}n and Pedro B.
Coto and Luis Serrano-Andr{\'e}s and Marco Garavelli",
title = "On the role of the triplet state in the {\em cis
\slash trans\/} isomerization of rhodopsin: {A
CASPT2\slash \slash CASSCF} study of a model
chromophore",
journal = j-IJQC,
volume = "111",
number = "13",
pages = "3431--3437",
day = "5",
month = nov,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23079",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:11 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Apr 2011",
}
@Article{Cukovicova:2011:AMB,
author = "Martina {\v{C}}ukovi{\v{c}}ov{\'a} and Jozef
Federi{\v{c}} and Ivan {\v{C}}ernu{\v{s}}{\'a}k",
title = "Alkali metal borides {MeB (Me $=$ Li, Na, K, Rb, Cs,
Fr)}: {CASPT2} calculations",
journal = j-IJQC,
volume = "111",
number = "13",
pages = "3438--3451",
day = "5",
month = nov,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23018",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:11 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Mar 2011",
}
@Article{Palacios:2011:ALD,
author = "Jos{\'e} Luis Palacios and Jos{\'e} Miguel Renom",
title = "Another look at the degree-{Kirchhoff} index",
journal = j-IJQC,
volume = "111",
number = "14",
pages = "3453--3455",
day = "15",
month = nov,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22725",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:12 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Nov 2010",
}
@Article{Eddy:2011:ETS,
author = "Nnabuk O. Eddy and Benedict I. Ita",
title = "Experimental and theoretical studies on the inhibition
potentials of some derivatives of cyclopenta-1,3-diene
for the corrosion of mild steel in {HCl} solutions",
journal = j-IJQC,
volume = "111",
number = "14",
pages = "3456--3474",
day = "15",
month = nov,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22762",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:12 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Oct 2010",
}
@Article{Toutounji:2011:WHW,
author = "Mohamad Toutounji",
title = "What happens when translational energy levels are
quantized?",
journal = j-IJQC,
volume = "111",
number = "14",
pages = "3475--3481",
day = "15",
month = nov,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22780",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:12 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "9 Nov 2010",
}
@Article{Shankar:2011:TSD,
author = "R. Shankar and P. Kolandaivel and K. Senthilkumar",
title = "A theoretical study on decomposition and rearrangement
reaction mechanism of trichloroacetyl chloride
{(CCl$_3$ COCl)}",
journal = j-IJQC,
volume = "111",
number = "14",
pages = "3482--3496",
day = "15",
month = nov,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22790",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:12 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Oct 2010",
}
@Article{Sagar:2011:EPD,
author = "Robin P. Sagar and Humberto G. Laguna and Nicolais L.
Guevara",
title = "Electron pair density information measures in atomic
systems",
journal = j-IJQC,
volume = "111",
number = "14",
pages = "3497--3504",
day = "15",
month = nov,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22792",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:12 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Nov 2010",
}
@Article{Yoosefian:2011:SES,
author = "Mehdi Yoosefian and Heidar Raissi and Emad Saleh Nadim
and Farzaneh Farzad and Mustapha Fazli and Elham
Karimzade and Alireza Nowroozi",
title = "Substituent effect on structure, electron density, and
intramolecular hydrogen bonding in nitroso-oxime
methane",
journal = j-IJQC,
volume = "111",
number = "14",
pages = "3505--3516",
day = "15",
month = nov,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22793",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:12 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Oct 2010",
}
@Article{Corongiu:2011:EDA,
author = "Giorgina Corongiu and Enrico Clementi",
title = "Energy and density analysis on the {H$_2$} molecule
from the united atom to dissociation: The {$\Sigma$},
{$\Pi$}, {$\Delta$}, $\varphi$, and {$\Gamma$}
manifolds",
journal = j-IJQC,
volume = "111",
number = "14",
pages = "3517--3540",
day = "15",
month = nov,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22831",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:12 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 Aug 2010",
}
@Article{Kong:2011:ECD,
author = "Liguo Kong",
title = "Extension of the cumulant definition for low particle
number systems",
journal = j-IJQC,
volume = "111",
number = "14",
pages = "3541--3547",
day = "15",
month = nov,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22832",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:12 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Aug 2010",
}
@Article{Ichikawa:2011:TSH,
author = "Kazuhide Ichikawa and Yuji Ikeda and Ayumu Wagatsuma
and Kouhei Watanabe and Pawe{\l} Szarek and Akitomo
Tachibana",
title = "Theoretical study of hydrogenated tetrahedral aluminum
clusters",
journal = j-IJQC,
volume = "111",
number = "14",
pages = "3548--3555",
day = "15",
month = nov,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22848",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:12 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Oct 2010",
}
@Article{Islam:2011:NRD,
author = "Nazmul Islam and Dulal C. Ghosh",
title = "A new radial dependent electrostatic algorithm for the
evaluation of the electrophilicity indices of the
atoms",
journal = j-IJQC,
volume = "111",
number = "14",
pages = "3556--3564",
day = "15",
month = nov,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22861",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:12 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Oct 2010",
}
@Article{Wang:2011:MET,
author = "Y. Wang and S. L. Shang and L. Q. Chen and Z. K. Liu",
title = "Magnetic excitation and thermodynamics of {BaFe$_2$
As$_2$}",
journal = j-IJQC,
volume = "111",
number = "14",
pages = "3565--3570",
day = "15",
month = nov,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22865",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:12 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Oct 2010",
}
@Article{Lian:2011:TSS,
author = "Peng Lian and Wei-Peng Lai and Hua-Qiang Cai and
Shaojun Qiu and Bo-Zhou Wang and Jian Lv and Yong-Qiang
Xue",
title = "Theoretical study on the solvent effect of the
nitrosyl cation {(NO$^+$)} generating reaction",
journal = j-IJQC,
volume = "111",
number = "14",
pages = "3571--3577",
day = "15",
month = nov,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22877",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:12 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Oct 2010",
}
@Article{Dong:2011:LPO,
author = "Hua Dong and Bo-Zhen Chen and Ming-Bao Huang and
Hai-Bo Chang",
title = "{O}-loss photodissociation of the {OCS$^+$} ion in the
low-lying electronic states studied using
multiconfiguration second-order perturbation theory",
journal = j-IJQC,
volume = "111",
number = "14",
pages = "3578--3587",
day = "15",
month = nov,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22903",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:12 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Oct 2010",
}
@Article{Marmorino:2011:BEE,
author = "M. G. Marmorino and Kayleigh Cassella",
title = "Bounds to electronic expectation values for atomic and
molecular systems",
journal = j-IJQC,
volume = "111",
number = "14",
pages = "3588--3596",
day = "15",
month = nov,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22924",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:12 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Oct 2010",
}
@Article{Mukherjee:2011:NES,
author = "Neetik Mukherjee and Ranjit K. Pathak and Kamal
Bhattacharyya",
title = "Near-exact supersymmetric partner potentials:
{Construction} and exploitation",
journal = j-IJQC,
volume = "111",
number = "14",
pages = "3597--3607",
day = "15",
month = nov,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22925",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:12 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Nov 2010",
}
@Article{Salehzadeh:2011:PMP,
author = "Sadegh Salehzadeh and Yasin Gholiee and Mehdi Bayat",
title = "Prediction of microscopic protonation constants of
polybasic molecules via computational methods: a
complete microequilibrium analysis of spermine",
journal = j-IJQC,
volume = "111",
number = "14",
pages = "3608--3615",
day = "15",
month = nov,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22927",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:12 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Nov 2010",
}
@Article{Sidir:2011:TSE,
author = "Yad{\.I}gar G{\"u}lseven Sidir and {\.I}sa Sidir and
Erol Ta{\c{s}}al and Cem{\.I}l {\"O}{\u{g}}retir",
title = "A theoretical study on electronic structure and
structure--activity properties of novel drug precursor
6-acylbenzothiazolon derivatives",
journal = j-IJQC,
volume = "111",
number = "14",
pages = "3616--3629",
day = "15",
month = nov,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22736",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:12 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Oct 2010",
}
@Article{Mitin:2011:ESC,
author = "Alexander V. Mitin and James D. Kubicki and Kenneth M.
{Merz, Jr.}",
title = "Electronic structure, chemical bonding, and oxidation
numbers of first-row transition metals in {[MePIm$_2$]}
complexes and their cations",
journal = j-IJQC,
volume = "111",
number = "14",
pages = "3630--3642",
day = "15",
month = nov,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22769",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:12 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Nov 2010",
}
@Article{He:2011:TSM,
author = "Jianyong He and Zhengwen Long and Jian Jing and
Jin-Sheng Zhang",
title = "Theoretical study on the mechanisms of the
nucleophilic substitution reactions of hydrosulfide ion
and halomethanes",
journal = j-IJQC,
volume = "111",
number = "14",
pages = "3643--3653",
day = "15",
month = nov,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22773",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:12 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Oct 2010",
}
@Article{Kosar:2011:TES,
author = "Ba{\c{s}}ak Ko{\c{s}}ar and {\c{C}}i{\u{g}}dem
Albayrak and Mustafa Odaba{\c{s}}o{\u{g}}lu and Orhan
B{\"u}y{\"u}kg{\"u}ng{\"o}r",
title = "Theoretical and experimental studies on electronic
structure, cocrystallization, and intramolecular proton
transfer of two tautomers:
{(E)-2-[2-(hydroxymethyl)phenylimino]methyl-5-methoxyphenol}
and {(Z)-6-[2-(hydroxymethyl)phenylamino]
methylene}-3-methoxy-cyclohexa-2, 4-dienone",
journal = j-IJQC,
volume = "111",
number = "14",
pages = "3654--3663",
day = "15",
month = nov,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22789",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:12 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Oct 2010",
}
@Article{Lu:2011:TSMd,
author = "Xiu Hui Lu and Ping Ping Xiang and Zhen Xia Lian and
Yong Qing Li",
title = "Theoretical study of mechanism of cycloaddition
reaction between dimethyl-silylene carbene
{[(CH$_3$)$_2$Si\doublebond{}C:]} and formaldehyde",
journal = j-IJQC,
volume = "111",
number = "14",
pages = "3664--3672",
day = "15",
month = nov,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22796",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:12 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Oct 2010",
}
@Article{Budyka:2011:CSD,
author = "Mikhayl F. Budyka and Ilia V. Oshkin",
title = "Comparative semiempirical and {DFT} study of
styrylnaphthalenes and styrylquinolines and their
photocyclization products",
journal = j-IJQC,
volume = "111",
number = "14",
pages = "3673--3680",
day = "15",
month = nov,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22797",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:12 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Oct 2010",
}
@Article{Castro:2011:ANM,
author = "M. E. Castro and C. Mu{\~n}oz-Caro and A. Ni{\~n}o",
title = "Analysis of the nitrile and methyl torsional
vibrations of $n$-propyl cyanide in its {S$_0$}
electronic state",
journal = j-IJQC,
volume = "111",
number = "14",
pages = "3681--3694",
day = "15",
month = nov,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22810",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:12 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Oct 2010",
}
@Article{Ramachandran:2011:EIA,
author = "C. N. Ramachandran and Eli Ruckenstein",
title = "Encapsulation of the interstellar abundant {H$_3^+$}
in a {C$_{60}$} fullerene",
journal = j-IJQC,
volume = "111",
number = "14",
pages = "3695--3700",
day = "15",
month = nov,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22842",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:12 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Sep 2010",
}
@Article{Mammino:2011:IIH,
author = "Liliana Mammino and Mwadham M. Kabanda",
title = "Interplay of intramolecular hydrogen bonds, {OH}
orientations, and symmetry factors in the stabilization
of polyhydroxybenzenes",
journal = j-IJQC,
volume = "111",
number = "14",
pages = "3701--3716",
day = "15",
month = nov,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22845",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:12 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Oct 2010",
}
@Article{Tavakol:2011:KTS,
author = "Hossein Tavakol",
title = "Kinetic and thermodynamic study of inter- and
intramolecular proton transfer in {$N^\prime$}-acetyl
formohydrazide tautomers",
journal = j-IJQC,
volume = "111",
number = "14",
pages = "3717--3724",
day = "15",
month = nov,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22847",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:12 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Oct 2010",
}
@Article{Zeng:2011:IAS,
author = "Yanli Zeng and Xueying Zhang and Xiaoyan Li and Shijun
Zheng and Lingpeng Meng",
title = "Ab initio and {AIM} studies on typical $\pi$-type and
pseudo-$\pi$-type halogen bonds: {Comparison} with
hydrogen bonds",
journal = j-IJQC,
volume = "111",
number = "14",
pages = "3725--3740",
day = "15",
month = nov,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22871",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:12 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Oct 2010",
}
@Article{Stephen:2011:PWB,
author = "A. David Stephen and M. Revathi and S. N. Asthana and
Rajesh B. Pawar and P. Kumaradhas",
title = "Probing the weakest bond and the cleavage of
$p$-chlorobenzaldehyde diperoxide energetic molecule
via quantum chemical calculations and theoretical
charge density analysis",
journal = j-IJQC,
volume = "111",
number = "14",
pages = "3741--3754",
day = "15",
month = nov,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22879",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:12 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 Oct 2010",
}
@Article{Mhin:2011:TII,
author = "Byung Jin Mhin and Hyun-Il Seo and Seung-Joon Kim",
title = "Theoretical investigation on the {IR} spectra of
four-membered silicon oxide ring",
journal = j-IJQC,
volume = "111",
number = "14",
pages = "3755--3760",
day = "15",
month = nov,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22900",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:12 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Oct 2010",
}
@Article{Gao:2011:SEE,
author = "Shulin Gao and Wei Wu and Yirong Mo",
title = "Steric and electronic effects on the heterolytic
{H$_2$}-splitting by phosphine-boranes {R$_3$ B\slash
PR$^\prime_3$ (R = C$_6$F$_5$, Ph; R$^\prime$ =
C$_6$H$_2$Me$_3$, t Bu, Ph, C$_6$F$_5$, Me, H)}: a
computational study",
journal = j-IJQC,
volume = "111",
number = "14",
pages = "3761--3775",
day = "15",
month = nov,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22901",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:12 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Oct 2010",
}
@Article{Mota:2011:TMN,
author = "V. C. Mota and P. J. S. B. Caridade and A. J. C.
Varandas",
title = "Toward the modeling of the {NO$_2$}
($^2${A$^{\prime\prime}$}) manifold",
journal = j-IJQC,
volume = "111",
number = "14",
pages = "3776--3785",
day = "15",
month = nov,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22907",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:12 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Nov 2010",
}
@Article{Wu:2011:TSS,
author = "Julong Wu and Zhicheng Sun and Xiaojun Li and Bing Ma
and Maosheng Tian and Shirong Li",
title = "Theoretical study on the smallest endohedral
metallofullerenes: {TM@C$_{20}$ (TM $=$ Ce and Gd)}",
journal = j-IJQC,
volume = "111",
number = "14",
pages = "3786--3792",
day = "15",
month = nov,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22908",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:12 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Oct 2010",
}
@Article{Mosyagin:2011:EIT,
author = "N. S. Mosyagin and A. N. Petrov and A. V. Titov",
title = "The effect of the iterative triple and quadruple
cluster amplitudes on the adiabatic potential curve in
the coupled cluster calculations of the ground
electronic state of the {Yb} dimer",
journal = j-IJQC,
volume = "111",
number = "14",
pages = "3793--3798",
day = "15",
month = nov,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22913",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:12 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Nov 2010",
}
@Article{Benassi:2011:TSS,
author = "Enrico Benassi and Peter S. Sherin",
title = "Theoretical study of solvent influence on the
electronic absorption and emission spectra of
kynurenine",
journal = j-IJQC,
volume = "111",
number = "14",
pages = "3799--3804",
day = "15",
month = nov,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22929",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:12 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Nov 2010",
}
@Article{Li:2011:DFT,
author = "Zhi-Ming Li and Quan-Rui Wang",
title = "A density functional theory study on the
{Diels--Alder} reactions with vinylallenes as dienes",
journal = j-IJQC,
volume = "111",
number = "14",
pages = "3805--3815",
day = "15",
month = nov,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22931",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:12 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Oct 2010",
}
@Article{Satpati:2011:PPP,
author = "Priyadarshi Satpati",
title = "Possibility of proton passage through all metal
aromatic {Al$_4^{2-}$} ring in {HAl$_4^-$}",
journal = j-IJQC,
volume = "111",
number = "14",
pages = "3816--3820",
day = "15",
month = nov,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22932",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:12 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Oct 2010",
}
@Article{Chatterjee:2011:ESR,
author = "Abhijit Chatterjee",
title = "Excited state reactivity index theory application for
small moieties",
journal = j-IJQC,
volume = "111",
number = "14",
pages = "3821--3830",
day = "15",
month = nov,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22941",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:12 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 Dec 2010",
}
@Article{Blanca-Romero:2011:KLR,
author = "A. Blanca-Romero and M. Berrondo and J. F.
Rivas-Silva",
title = "Kondo-like resonance in {ZnO:Eu}",
journal = j-IJQC,
volume = "111",
number = "14",
pages = "3831--3840",
day = "15",
month = nov,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22660",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:12 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Oct 2010",
}
@Article{Mohajeri:2011:OES,
author = "Afshan Mohajeri and Mojtaba Alipour",
title = "On the optical, electronic, and structural properties
of zinc sulfide nanoclusters",
journal = j-IJQC,
volume = "111",
number = "14",
pages = "3841--3850",
day = "15",
month = nov,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22771",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:12 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 Jul 2010",
}
@Article{Mirzaei:2011:CSA,
author = "Maryam Mirzaei and Mahmoud Mirzaei",
title = "A computational study of aluminum phosphide
nanotubes",
journal = j-IJQC,
volume = "111",
number = "14",
pages = "3851--3855",
day = "15",
month = nov,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22795",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:12 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Jun 2010",
}
@Article{Li:2011:CSX,
author = "Qingzhong Li and Bo Jing and Zhenbo Liu and Wenzuo Li
and Jianbo Cheng and Baoan Gong and Jiazhong Sun",
title = "Comparative study of {XO\dottedbond{}ClF} and
{XS\dottedbond{}ClF (X = H, CH$_3$, and F)}
halogen-bonded complexes",
journal = j-IJQC,
volume = "111",
number = "14",
pages = "3856--3863",
day = "15",
month = nov,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22841",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:12 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Oct 2010",
}
@Article{Zenkov:2011:CTT,
author = "Andrei V. Zenkov",
title = "Charge-transfer transitions and optic spectra of
chromites: a model computation",
journal = j-IJQC,
volume = "111",
number = "14",
pages = "3864--3872",
day = "15",
month = nov,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22904",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:12 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Nov 2010",
}
@Article{Duan:2011:MDS,
author = "Xiao-Hui Duan and Jian-Feng Li and Wen-Jun Zhu",
title = "Molecular dynamics simulation of ionic transport on
molten {Li--KCl} interface",
journal = j-IJQC,
volume = "111",
number = "14",
pages = "3873--3880",
day = "15",
month = nov,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22905",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:12 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Oct 2010",
}
@Article{Zhao:2011:TIW,
author = "Qiang Zhao and Dacheng Feng and Youmin Sun and
Jingcheng Hao and Zhengting Cai",
title = "Theoretical investigations on the weak nonbonded
{CS\dottedbond{}CH$_2$} interactions:
{Chalcogen}-bonded complexes with singlet carbene as an
electron donor",
journal = j-IJQC,
volume = "111",
number = "14",
pages = "3881--3887",
day = "15",
month = nov,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22928",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:12 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Nov 2010",
}
@Article{Mohajeri:2011:ZSN,
author = "Afshan Mohajeri and Mojtaba Alipour",
title = "Zinc selenide nanoclusters: {Static} dipole
polarizability and electronic properties",
journal = j-IJQC,
volume = "111",
number = "14",
pages = "3888--3896",
day = "15",
month = nov,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22933",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:12 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Nov 2010",
}
@Article{Wang:2011:NMC,
author = "Y. J. Wang",
title = "Noncovalent modification of carbon nanotubes by
conjugated polymer: a theoretical study",
journal = j-IJQC,
volume = "111",
number = "14",
pages = "3897--3903",
day = "15",
month = nov,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22934",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:12 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Nov 2010",
}
@Article{Santhanamoorthi:2011:LRC,
author = "N. Santhanamoorthi and K. Senthilkumar and P.
Kolandaivel",
title = "Long-range charge transfer in donor-peptide
bridge-acceptor model systems --- a theoretical study",
journal = j-IJQC,
volume = "111",
number = "14",
pages = "3904--3914",
day = "15",
month = nov,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22530",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:12 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 Sep 2010",
}
@Article{Huang:2011:DFT,
author = "Zhengguo Huang and Lei Yu and Yumei Dai",
title = "Density functional theory and topological analysis on
the hydrogen bonding interactions in cysteine-thymine
complexes",
journal = j-IJQC,
volume = "111",
number = "14",
pages = "3915--3927",
day = "15",
month = nov,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22772",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:12 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Sep 2010",
}
@Article{Wang:2011:TSS,
author = "Jinhu Wang and Ke Tang and Qianqian Hou and Xueli
Cheng and Yongjun Liu and Chengbu Liu",
title = "Theoretical studies on the structural rearrangement of
ligand binding pocket in human vitamin {D} receptor",
journal = j-IJQC,
volume = "111",
number = "14",
pages = "3928--3937",
day = "15",
month = nov,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22774",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:12 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Oct 2010",
}
@Article{Serdaroglu:2011:DIC,
author = "Goncag{\"u}l Serdaro{\u{g}}lu",
title = "{DFT} and {Ab} initio computational study on the
reactivity sites of the {GABA} and its agonists, such
as {CACA}, {TACA}, {DABA}, and muscimol: {In} the gas
phase and dielectric media",
journal = j-IJQC,
volume = "111",
number = "14",
pages = "3938--3948",
day = "15",
month = nov,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22809",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:12 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Oct 2010",
}
@Article{Greco:2011:FGB,
author = "Claudio Greco and Piercarlo Fantucci and Ulf Ryde and
Luca de Gioia",
title = "Fast generation of broken-symmetry states in a large
system including multiple iron--sulfur assemblies:
{Investigation} of {QM\slash MM} energies, clusters
charges, and spin populations",
journal = j-IJQC,
volume = "111",
number = "14",
pages = "3949--3960",
day = "15",
month = nov,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22849",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:12 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Oct 2010",
}
@Article{Vyas:2011:CDC,
author = "Nidhi Vyas and Animesh K. Ojha",
title = "Calculation of dissociation constants and chemical
hardness of some biologically important molecules: a
theoretical study",
journal = j-IJQC,
volume = "111",
number = "14",
pages = "3961--3970",
day = "15",
month = nov,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22870",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:12 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Nov 2010",
}
@Article{Guo:2011:NWN,
author = "Ying Guo and Yan-fang Wang and Sheng-li Zhang",
title = "A novel way to numerically characterize {DNA}
sequences and its application",
journal = j-IJQC,
volume = "111",
number = "14",
pages = "3971--3979",
day = "15",
month = nov,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22872",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:12 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Nov 2010",
}
@Article{Dong:2011:TSC,
author = "Lihua Dong and Junyou Shi and Jinhu Wang and Yongjun
Liu",
title = "Theoretical studies on the conformational change of
adenosine kinase induced by inhibitors",
journal = j-IJQC,
volume = "111",
number = "14",
pages = "3980--3990",
day = "15",
month = nov,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22939",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:12 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Nov 2010",
}
@Article{Li:2011:BR,
author = "Xue Li",
title = "Book review",
journal = j-IJQC,
volume = "111",
number = "14",
pages = "3991--3991",
day = "15",
month = nov,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22801",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:12 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Oct 2010",
}
@Article{Rolik:2011:EMM,
author = "Zolt{\'a}n Rolik and {\'A}gnes Szabados",
title = "Erratum: {Multipartitioning M{\o}ller--Plesset}
perturbation theory: {Size}-extensivity at third order
and symmetry conservation",
journal = j-IJQC,
volume = "111",
number = "14",
pages = "3992--3992",
day = "15",
month = nov,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22677",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:12 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
note = "See \cite{Rolik:2009:MMP}.",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Jun 2010",
}
@Article{Hasanein:2011:DCA,
author = "Ahmed A. Hasanein and Samir A. Senior",
title = "{DFT} calculations of amine-imine tautomerism in some
pyrimidine derivatives and their 1:1 and 1:2 complexes
with water",
journal = j-IJQC,
volume = "111",
number = "15",
pages = "3993--4010",
month = dec,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22739",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:12 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "1 Feb 2011",
}
@Article{Mora:2011:RMG,
author = "Jos{\'e} R. Mora and Edgar M{\'a}rquez and Jesus
Lezama and Tania C{\'o}rdova and Gabriel Chuchani",
title = "The reaction mechanism of the gas-phase thermal
decomposition kinetics of neopentyl halides: {A DFT}
study",
journal = j-IJQC,
volume = "111",
number = "15",
pages = "4011--4019",
month = dec,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22899",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:12 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Jan 2011",
}
@Article{Cao:2011:OMM,
author = "Chao Cao and Yun-wen Chen and Yuning Wu and Erik
Deumens and Hai-Ping Cheng",
title = "{OPAL}: a multiscale multicenter simulation package
based on {MPI}-2 protocol",
journal = j-IJQC,
volume = "111",
number = "15",
pages = "4020--4029",
month = dec,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22916",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:12 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Nov 2010",
}
@Article{Cinkir:2011:DCI,
author = "Zubeyir Cinkir",
title = "Deletion and contraction identities for the resistance
values and the {Kirchhoff} index",
journal = j-IJQC,
volume = "111",
number = "15",
pages = "4030--4041",
month = dec,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22942",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:12 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Nov 2010",
}
@Article{Luzanov:2011:SFQ,
author = "A. V. Luzanov",
title = "Spin-free quantum chemistry: {What} one can gain from
{Fock}'s cyclic symmetry",
journal = j-IJQC,
volume = "111",
number = "15",
pages = "4042--4066",
month = dec,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22943",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:12 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 Dec 2010",
}
@Article{Afaq:2011:CPR,
author = "A. Afaq and Iftikhar Ahmad",
title = "Classification of partially reflecting surfaces using
photodetached electron spectrum",
journal = j-IJQC,
volume = "111",
number = "15",
pages = "4067--4071",
month = dec,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22946",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:12 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Nov 2010",
}
@Article{Chou:2011:AAD,
author = "Chia-Chun Chou and Robert E. Wyatt",
title = "Applications of automatic differentiation to the
time-dependent {Schr{\"o}dinger} equation",
journal = j-IJQC,
volume = "111",
number = "15",
pages = "4072--4079",
month = dec,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22947",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:12 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Nov 2010",
}
@Article{Wang:2011:TIS,
author = "Jian Wang and Bao-Hui Xia and Fu-Quan Bai and Lei Sun
and Hong-Xing Zhang",
title = "Theoretical investigation on the spectroscopic
properties of cyclometallated iridium {(III)} complexes
and the deprotonation influence on them in solution",
journal = j-IJQC,
volume = "111",
number = "15",
pages = "4080--4090",
month = dec,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22948",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:12 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 Dec 2010",
}
@Article{Song:2011:DFF,
author = "Chang-Ik Song and Young Min Rhee",
title = "Development of force field parameters for oxyluciferin
on its electronic ground and excited states",
journal = j-IJQC,
volume = "111",
number = "15",
pages = "4091--4105",
month = dec,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22957",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:12 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 Dec 2010",
}
@Article{Datta:2011:SPD,
author = "Sumita Datta and S. A. Alexander and R. L. Coldwell",
title = "Sigma, pi, and delta wavefunction forms for the
hydrogen molecule",
journal = j-IJQC,
volume = "111",
number = "15",
pages = "4106--4112",
month = dec,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22959",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:12 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 Dec 2010",
}
@Article{Roychoudhury:2011:API,
author = "Mihir Roychoudhury and Rakesh Kumar Srivastav",
title = "Analysis of pair interaction in a bipolar mesogen
4-(4-hydroxylbutyloxy)-4$^\prime$-cyano-biphenyl: a
comparative study based on semiempirical and {DFT}
methods",
journal = j-IJQC,
volume = "111",
number = "15",
pages = "4113--4123",
month = dec,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22970",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:12 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Jan 2011",
}
@Article{Gao:2011:MWF,
author = "Shan Gao",
title = "Meaning of the wave function",
journal = j-IJQC,
volume = "111",
number = "15",
pages = "4124--4138",
month = dec,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22972",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:12 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "1 Feb 2011",
}
@Article{Yakar:2011:CIV,
author = "Yusuf Yakar and Bekir {\c{C}}akir and Ayhan
{\"O}zmen",
title = "Computation of ionization and various excited state
energies of helium and helium-like quantum dots",
journal = j-IJQC,
volume = "111",
number = "15",
pages = "4139--4149",
month = dec,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22973",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:12 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Jan 2011",
}
@Article{Huang:2011:KEMb,
author = "Lulu Huang and Hugo J. Bohorquez and Ch{\'e}rif F.
Matta and Lou Massa",
title = "The {Kernel} energy method: {Application} to graphene
and extended aromatics",
journal = j-IJQC,
volume = "111",
number = "15",
pages = "4150--4157",
month = dec,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22975",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:12 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 Jan 2011",
}
@Article{Gottlieb:2011:NMS,
author = "Alex D. Gottlieb and John D. Head and Dennis Perusse",
title = "Natural molecular shells as open subsystems of small
molecules",
journal = j-IJQC,
volume = "111",
number = "15",
pages = "4158--4173",
month = dec,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22980",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:12 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 Jan 2011",
}
@Article{Singh:2011:IEB,
author = "R. K. Singh and Mohd. Adil Khan",
title = "Interaction energy-based drug--receptor interaction
study of metal--bicyclam complexes",
journal = j-IJQC,
volume = "111",
number = "15",
pages = "4174--4185",
month = dec,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22983",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:12 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Jan 2011",
}
@Article{Zarate:2011:DTS,
author = "Ximena Zarate and Eduardo Schott and Ramiro
Arratia-P{\'e}rez",
title = "A {DFT\slash TDDFT} study of porphyrazines and
phthalocyanine oxo-titanium derivatives as potential
dyes in solar cells",
journal = j-IJQC,
volume = "111",
number = "15",
pages = "4186--4196",
month = dec,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22998",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:12 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "1 Feb 2011",
}
@Article{Basiuk:2011:ESD,
author = "Vladimir A. Basiuk",
title = "Electron smearing in {DFT} calculations: a case
study of doxorubicin interaction with single-walled
carbon nanotubes",
journal = j-IJQC,
volume = "111",
number = "15",
pages = "4197--4205",
month = dec,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23003",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:12 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 Apr 2011",
}
@Article{Lu:2011:HBA,
author = "Nan Lu and Dezhan Chen and Shizhen Mi and Guiqiu Zhang
and Honghong Zhang",
title = "The {H-Bond} activation mechanism and
enantioselectivity in stepwise conjugate amine addition
promoted by hydroxyl-thiourea catalyst",
journal = j-IJQC,
volume = "111",
number = "15",
pages = "4206--4213",
month = dec,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22513",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:12 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Feb 2011",
}
@Article{Zhang:2011:TST,
author = "Gui-Ling Zhang and Hong-Liang Yuan and Hui Zhang and
Yan Shang and Miao Sun",
title = "Theoretical studies on the transport property of
oligosilane with $p$--$n$ junction",
journal = j-IJQC,
volume = "111",
number = "15",
pages = "4214--4223",
month = dec,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22723",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:12 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "1 Feb 2011",
}
@Article{Jacquemin:2011:ASA,
author = "Denis Jacquemin and Julien Preat and Eric A.
Perp{\`e}te and Daniel P. Vercauteren and Jean-Marie
Andr{\'e} and Ilaria Ciofini and Carlo Adamo",
title = "Absorption spectra of azobenzenes simulated with
time-dependent density functional theory",
journal = j-IJQC,
volume = "111",
number = "15",
pages = "4224--4240",
month = dec,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22910",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:12 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Jan 2011",
}
@Article{Satpati:2011:SCC,
author = "Priyadarshi Satpati",
title = "Stable complex {C$_2$ H$_4$ Al$_4$ Li$_3^-$} and its
similarity with bicyclo[2.2.0]hex-2-ene: {A DFT}
study",
journal = j-IJQC,
volume = "111",
number = "15",
pages = "4241--4246",
month = dec,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22935",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:12 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Jan 2011",
}
@Article{Wu:2011:SPN,
author = "Junyong Wu",
title = "Structure, properties, and nature of the {BrF-HX}
complexes: {An Ab} initio study",
journal = j-IJQC,
volume = "111",
number = "15",
pages = "4247--4254",
month = dec,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22936",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:12 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Jan 2011",
}
@Article{Ancarani:2011:CSC,
author = "L. U. Ancarani and K. V. Rodriguez and G. Gasaneo",
title = "Correlated n$^{1,3}$ {S} states for {Coulomb}
three-body systems",
journal = j-IJQC,
volume = "111",
number = "15",
pages = "4255--4265",
month = dec,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22938",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:12 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Jan 2011",
}
@Article{Denis:2011:ASR,
author = "Pablo A. Denis and Federico Iribarne",
title = "Addition of sulfur radicals to fullerenes",
journal = j-IJQC,
volume = "111",
number = "15",
pages = "4266--4275",
month = dec,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22940",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:12 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 Dec 2010",
}
@Article{Goel:2011:DCB,
author = "Satyender Goel and Art{\"e}m E. Masunov",
title = "Dissociation curves and binding energies of diatomic
transition metal carbides from density functional
theory",
journal = j-IJQC,
volume = "111",
number = "15",
pages = "4276--4287",
month = dec,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22950",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:12 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Jan 2011",
}
@Article{Ghoshal:2011:PHM,
author = "Arijit Ghoshal and Y. K. Ho",
title = "Properties of hydrogen molecular ion with static
screened {Coulomb} and exponential cosine screened
{Coulomb} potentials",
journal = j-IJQC,
volume = "111",
number = "15",
pages = "4288--4295",
month = dec,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22960",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:12 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Jan 2011",
}
@Article{Wang:2011:ISC,
author = "Kedong Wang and Jicai Zhang and Guoliang Xu",
title = "Ab initio studies of the conformers and conformational
distribution of gas-phase {N,N}-dimethylaminopropanol",
journal = j-IJQC,
volume = "111",
number = "15",
pages = "4296--4302",
month = dec,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22961",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:12 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Jan 2011",
}
@Article{Cundari:2011:FPS,
author = "Thomas R. Cundari and Smitha S. Janardan and Olayinka
Olatunji-Ojo and Brent R. Wilson",
title = "A first-principles study of diatomic {NiAl}: {Ground}
state, structure, and spectroscopic constants",
journal = j-IJQC,
volume = "111",
number = "15",
pages = "4303--4308",
month = dec,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22962",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:12 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Jan 2011",
}
@Article{Sandberg:2011:SAS,
author = "Thomas Sandberg and Yury Brusentsev and Patrik Eklund
and Matti Hotokka",
title = "Structural analysis of sterically hindered 1,4-diols
from the naturally occurring lignan hydroxymatairesinol
a quantum chemical study",
journal = j-IJQC,
volume = "111",
number = "15",
pages = "4309--4317",
month = dec,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22965",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:12 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Jan 2011",
}
@Article{Kakkar:2011:TSK,
author = "Rita Kakkar and Chayannika Singh",
title = "Theoretical study of the kojic acid structure in gas
phase and aqueous solution",
journal = j-IJQC,
volume = "111",
number = "15",
pages = "4318--4329",
month = dec,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22968",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:12 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Jan 2011",
}
@Article{Yang:2011:QBC,
author = "Ciann-Dong Yang and Hung-Jen Weng",
title = "Quantum bifurcation in a {Coulombic}-like potential",
journal = j-IJQC,
volume = "111",
number = "15",
pages = "4330--4351",
month = dec,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22969",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:12 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Jan 2011",
}
@Article{Ravi:2011:QCS,
author = "P. Ravi and G. M. Gore and Surya P. Tewari and A. K.
Sikder",
title = "Quantum chemical studies on the structure and
detonation properties of the fused polynitrodiazoles:
{New} high energy density molecules",
journal = j-IJQC,
volume = "111",
number = "15",
pages = "4352--4362",
month = dec,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22976",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:12 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Jan 2011",
}
@Article{Lamichhane:2011:EHM,
author = "K. Lamichhane and M. Brack and P. Winkler",
title = "Energies of higher multipole vibrations of fullerenes
in a semiclassical approach",
journal = j-IJQC,
volume = "111",
number = "15",
pages = "4363--4372",
month = dec,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22981",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:12 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 Jan 2011",
}
@Article{Li:2011:TSL,
author = "Wen-Zuo Li and Fang Geng and Yu-Wei Pei and Jian-Bo
Cheng and Qing-Zhong Li and Bao-An Gong",
title = "Theoretical study on low-lying states of {HAlO$^+$}
and {HOAl$^+$} cations",
journal = j-IJQC,
volume = "111",
number = "15",
pages = "4373--4377",
month = dec,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22982",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:12 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "1 Feb 2011",
}
@Article{Muniz:2011:EAA,
author = "Jes{\'u}s Mu{\~n}iz and Enrique Sansores and J. A.
Reyes-nava and V.-H. Ramos-sanchez and Alfredo Olea",
title = "Effects of the {Au(I)--Au(I)} closed-shell attraction
on the electronic and phosphorescent properties in a
series of coordination compounds: a theoretical
study",
journal = j-IJQC,
volume = "111",
number = "15",
pages = "4378--4388",
month = dec,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22986",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:12 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "1 Feb 2011",
}
@Article{Melendez:2011:SVA,
author = "F. J. Melendez and C. Mu{\~n}oz-Caro and A. Ni{\~n}o
and J. Sandoval-Lira and A. Rangel-Huerta",
title = "Structural and vibrational analysis of the {OH}
torsional motion in difluorohydroxyborane",
journal = j-IJQC,
volume = "111",
number = "15",
pages = "4389--4399",
month = dec,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22987",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:12 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Feb 2011",
}
@Article{Yin:2011:SDF,
author = "Shuhui Yin and Mingxing Guo and Lei Li and Yinghui
Zhang and Xiangping Li",
title = "Stereo-dynamics of the {F $+$ HCl $\rightarrow$ HF $+$
Cl} reaction",
journal = j-IJQC,
volume = "111",
number = "15",
pages = "4400--4409",
month = dec,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22988",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:12 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Apr 2011",
}
@Article{Xu:2011:CST,
author = "Cai-Xia Xu and Guo-Min Zuo and Zhen-Xing Cheng and
Juan Han",
title = "Computational study toward understanding the
photodissociation mechanism of sarin",
journal = j-IJQC,
volume = "111",
number = "15",
pages = "4410--4417",
month = dec,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22990",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:12 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 Jan 2011",
}
@Article{Li:2011:ITI,
author = "Da-Zhi Li and Si-Dian Li",
title = "An {Ab} initio theoretical investigation on the
geometrical and electronic structures of
{BAu$_n^{-/0}$} $(n = 1{\rm --}4)$ clusters",
journal = j-IJQC,
volume = "111",
number = "15",
pages = "4418--4424",
month = dec,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22993",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:12 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Jan 2011",
}
@Article{Motapon:2011:SDD,
author = "O. Motapon and S. A. Ndengue and K. D. Sen",
title = "Static and dynamic dipole polarizabilities and
electron density at origin: {Ground} and excited states
of hydrogen atom confined in multiwalled fullerenes",
journal = j-IJQC,
volume = "111",
number = "15",
pages = "4425--4432",
month = dec,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22996",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:12 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Feb 2011",
}
@Article{Lu:2011:DMM,
author = "Peng Lu and Xiao-Yu Kuang and Hui-Fang Li and
Huai-Qian Wang",
title = "Direct {MP2} molecular dynamics studies of {H} atom
reaction with {CD$_4$} and {CH$_4$}",
journal = j-IJQC,
volume = "111",
number = "15",
pages = "4433--4442",
month = dec,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22997",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:12 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "1 Feb 2011",
}
@Article{Guo:2011:EIC,
author = "Jing-Hua Guo and Hong Zhang and Yoshiyuki Miyamoto and
Xin-Lu Cheng",
title = "The effect of ionization and {CH$_3$} ligand for
hydrogen storage in {Co}- and {Ni}-based organometallic
compounds",
journal = j-IJQC,
volume = "111",
number = "15",
pages = "4443--4451",
month = dec,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22944",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:12 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 Dec 2010",
}
@Article{Zhang:2011:QMC,
author = "Hong Zhang and Xin-Lu Cheng and Simone Chiesa",
title = "Quantum {Monte Carlo} calculations of bond
dissociation energies for some nitro and amino
molecules",
journal = j-IJQC,
volume = "111",
number = "15",
pages = "4452--4456",
month = dec,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22958",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:12 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Nov 2010",
}
@Article{Chen:2011:FPI,
author = "Fang Chen and Xin-Lu Cheng",
title = "A first-principles investigation of the hydrogen bond
interaction and the sensitive characters in {\em
cis\/}-1,3,4,6-tetranitrooctahydroimidazo-[4,5-d]imidazole",
journal = j-IJQC,
volume = "111",
number = "15",
pages = "4457--4464",
month = dec,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22971",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:12 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Jan 2011",
}
@Article{Wang:2011:WCE,
author = "Y. J. Wang and L. Y. Wang",
title = "Water chain encapsulated in carbon nanotube revealed
by density functional theory",
journal = j-IJQC,
volume = "111",
number = "15",
pages = "4465--4471",
month = dec,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22994",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:12 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Feb 2011",
}
@Article{Buck:2011:MMS,
author = "Henk M. Buck",
title = "Molecular model studies based on ab initio
calculations of nucleophilic and electrophilic
addition-substitution reactions focused on
carbon--halogen compounds",
journal = j-IJQC,
volume = "111",
number = "15",
pages = "4472--4482",
month = dec,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22937",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:12 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Jan 2011",
}
@Article{Kumar:2011:QCS,
author = "K. Senthil Kumar and R. Kumaresan",
title = "A quantum chemical study on the antioxidant properties
of aureusidin and bracteatin",
journal = j-IJQC,
volume = "111",
number = "15",
pages = "4483--4496",
month = dec,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22964",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:12 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Jan 2011",
}
@Article{Shahbazian:2011:LEM,
author = "Shant Shahbazian",
title = "Letter to the {Editor}: {The} mathematical soundness
and the physical content of the subsystem variational
procedure of the {QTAIM}",
journal = j-IJQC,
volume = "111",
number = "15",
pages = "4497--4500",
month = dec,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22977",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:12 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Jan 2011",
}
@Article{Kryachko:2011:BR,
author = "Eugene S. Kryachko",
title = "Book {Review}",
journal = j-IJQC,
volume = "111",
number = "15",
pages = "4501--4503",
month = dec,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23004",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:12 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Apr 2011",
}
@Article{Teillet-Billy:2011:EIA,
author = "D. Teillet-Billy and N. Rougeau and V. V. Ivanovskaya
and V. Sidis",
title = "Erratum: {Interaction} of atoms with graphenic-type
surfaces for the chemistry of the interstellar medium:
{New} properties of {H} dimers on the surface",
journal = j-IJQC,
volume = "111",
number = "15",
pages = "4504--4504",
month = dec,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22979",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:12 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
note = "See \cite{Teillet-Billy:2010:IAG}.",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Feb 2011",
}
@Article{LaPorta:2011:ERF,
author = "Felipe A. {La Porta} and Regis T. Santiago and
Teodorico C. Ramalho and Matheus P. Freitas and Elaine
F. F. {Da Cunha}",
title = "Erratum: {The} role of the frontier orbitals in
acid--base chemistry of organic amines probed by ab
initio and chemometric techniques",
journal = j-IJQC,
volume = "111",
number = "15",
pages = "4505--4505",
month = dec,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22985",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:12 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
note = "See \cite{LaPorta:2010:RFO}.",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Dec 2010",
}
@Article{Ohrn:2012:I,
author = "N. Y. {\"O}hrn and J. R. Sabin",
title = "Introduction",
journal = j-IJQC,
volume = "112",
number = "1",
pages = "1--1",
month = jan,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23258",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Dec 7 06:00:37 MST 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Oct 2011",
}
@Article{Anonymous:2012:LCa,
author = "Anonymous",
title = "List of Contributors",
journal = j-IJQC,
volume = "112",
number = "1",
pages = "2--4",
month = jan,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23259",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Dec 7 06:00:37 MST 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Oct 2011",
}
@Article{Ritchie:2012:GSC,
author = "Burke Ritchie",
title = "General solution of the {Coulomb--Dirac} problem:
calculation of a divergence-free {Lamb} shift",
journal = j-IJQC,
volume = "112",
number = "1",
pages = "5--15",
month = jan,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23093",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Dec 7 06:00:37 MST 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 Apr 2011",
}
@Article{Santiago:2012:AAC,
author = "R. D. Santiago and O. {\'A}lvarez-Bajo and J. M. Arias
and J. G{\'o}mez-Camacho and R. Lemus",
title = "An algebraic approach to the collinear collision
{N$_2$ $+$ N$_2$} in the semiclassical approximation",
journal = j-IJQC,
volume = "112",
number = "1",
pages = "16--27",
month = jan,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23144",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Dec 7 06:00:37 MST 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "31 May 2011",
}
@Article{Zhang:2012:TCB,
author = "X.-G. Zhang and T. Xiang",
title = "Tunable {Coulomb} blockade and giant {Coulomb}
blockade magnetoresistance in a double quantum dot
system",
journal = j-IJQC,
volume = "112",
number = "1",
pages = "28--32",
month = jan,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23196",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Dec 7 06:00:37 MST 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 Jul 2011",
}
@Article{Spiriti:2012:DAE,
author = "Justin Spiriti and Hiqmet Kamberaj and Arjan {Van Der
Vaart}",
title = "Development and application of enhanced sampling
techniques to simulate the long-time scale dynamics of
biomolecular systems",
journal = j-IJQC,
volume = "112",
number = "1",
pages = "33--43",
month = jan,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23139",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Dec 7 06:00:37 MST 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 May 2011",
}
@Article{Fukushima:2012:CAU,
author = "Kimichika Fukushima",
title = "{CaCuO$_2$} antiferromagnetism using shallow well
added solely to atomic potential for generating
{O$^{2-}$} basis set of periodic molecular orbitals
with consideration of {Coulomb} potential in solid in
an {LDA}",
journal = j-IJQC,
volume = "112",
number = "1",
pages = "44--52",
month = jan,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23146",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Dec 7 06:00:37 MST 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "31 May 2011",
}
@Article{Dharma-Wardana:2012:CMH,
author = "M. W. C. Dharma-Wardana",
title = "The classical-map hyper-netted-chain {(CHNC)} method
and associated novel density-functional techniques for
warm dense matter",
journal = j-IJQC,
volume = "112",
number = "1",
pages = "53--64",
month = jan,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23170",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Dec 7 06:00:37 MST 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 Jun 2011",
}
@Article{Chen:2012:TSA,
author = "Ya Kun Chen and Wei Quan Tian and Yan Alexander Wang",
title = "Theoretical studies of {Au$_m$} and {PtAu$_n$}
clusters and their {N$_2$} and {O$_2$} adsorption
complexes",
journal = j-IJQC,
volume = "112",
number = "1",
pages = "65--77",
month = jan,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23200",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Dec 7 06:00:37 MST 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 Aug 2011",
}
@Article{Mora:2012:DSH,
author = "Jose R. Mora and David J. Marquez and Edgar Marquez
and Marcos Loro{\~n}o and Tania Cordova and Gabriel
Chuchani",
title = "{DFT} studies of homogeneous catalysis in the gas
phase: {Dehydration} kinetics of several tertiary
alcohols with hydrogen chloride",
journal = j-IJQC,
volume = "112",
number = "1",
pages = "78--88",
month = jan,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23145",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Dec 7 06:00:37 MST 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "31 May 2011",
}
@Article{March:2012:PTD,
author = "Norman H. March and Richard H. Squire",
title = "Phase transitions driven by quasiparticle
interactions. {II}",
journal = j-IJQC,
volume = "112",
number = "1",
pages = "89--98",
month = jan,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23152",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Dec 7 06:00:37 MST 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 Jun 2011",
}
@Article{Klein:2012:MCR,
author = "D. J. Klein and N. H. March",
title = "Molecular conductance in relation to inverse transport
theory and to chemical bond order",
journal = j-IJQC,
volume = "112",
number = "1",
pages = "99--102",
month = jan,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23159",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Dec 7 06:00:37 MST 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 Jul 2011",
}
@Article{Kido:2012:SAA,
author = "Kentaro Kido and Hirofumi Sato and Shigeyoshi Sakaki",
title = "Systematic assessment on aqueous {pK$_a$} and {pK$_b$}
of an amino acid base on {RISM--SCF--SEDD} method:
{Toward} first principles calculations",
journal = j-IJQC,
volume = "112",
number = "1",
pages = "103--112",
month = jan,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23193",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Dec 7 06:00:37 MST 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 Jul 2011",
}
@Article{Koitz:2012:SDM,
author = "Ralph Koitz and Thomas M. Soini and Alexander Genest
and S. B. Trickey and Notker R{\"o}sch",
title = "Structure-dependence of the magnetic moment in small
palladium clusters: {Surprising} results from the
{M06-L Meta-GGA} functional",
journal = j-IJQC,
volume = "112",
number = "1",
pages = "113--120",
month = jan,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23168",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Dec 7 06:00:37 MST 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 Jul 2011",
}
@Article{Saito:2012:TCB,
author = "Toru Saito and Mitsuo Shoji and Keita Kanda and
Hiroshi Isobe and Shusuke Yamanaka and Yasutaka
Kitagawa and Satoru Yamada and Takashi Kawakami and
Mitsutaka Okumura and Kizashi Yamaguchi",
title = "Theory of chemical bonds in metalloenzymes. {XVII}.
{Symmetry} breaking in manganese cluster structures and
chameleonic mechanisms for the {O\bond{}O} bond
formation of water splitting reaction",
journal = j-IJQC,
volume = "112",
number = "1",
pages = "121--135",
month = jan,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23255",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Dec 7 06:00:37 MST 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Sep 2011",
}
@Article{Koizumi:2012:IPI,
author = "Akihito Koizumi and Kimichi Suzuki and Motoyuki Shiga
and Masanori Tachikawa",
title = "Ab initio path integral simulation of {AgOH(H$_2$O)}",
journal = j-IJQC,
volume = "112",
number = "1",
pages = "136--139",
month = jan,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23174",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Dec 7 06:00:37 MST 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 Jul 2011",
}
@Article{Cordova-Sintjago:2012:HSH,
author = "Tania C{\'o}rdova-Sintjago and Nancy Villa and Clinton
Canal and Raymond Booth",
title = "Human serotonin {5-HT$_{2C}$G} protein-coupled
receptor homology model from the $\beta_2$ adrenoceptor
structure: {Ligand} docking and mutagenesis studies",
journal = j-IJQC,
volume = "112",
number = "1",
pages = "140--149",
month = jan,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23231",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Dec 7 06:00:37 MST 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 Sep 2011",
}
@Article{Ng:2012:OQE,
author = "Andrew Ng",
title = "Outstanding questions in electron--ion energy
relaxation, lattice stability, and dielectric function
of warm dense matter",
journal = j-IJQC,
volume = "112",
number = "1",
pages = "150--160",
month = jan,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23197",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Dec 7 06:00:37 MST 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Sep 2011",
}
@Article{Saito:2012:MDSa,
author = "Hiroaki Saito and Taku Mizukami and Shuhei Kawamoto
and Takeshi Miyakawa and Masashi Iwayama and Masako
Takasu and Hidemi Nagao",
title = "Molecular dynamics studies of lipid bilayer with
gramicidin {A}: {Effects} of gramicidin {A} on membrane
structure and hydrophobic match",
journal = j-IJQC,
volume = "112",
number = "1",
pages = "161--170",
month = jan,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23252",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Dec 7 06:00:37 MST 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Oct 2011",
}
@Article{Dhatt:2012:SNP,
author = "Sharmistha Dhatt and Kamal Bhattacharyya",
title = "Surprises in nonlinear perturbations: {Case} of a
multiple well potential problem",
journal = j-IJQC,
volume = "112",
number = "1",
pages = "171--177",
month = jan,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23199",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Dec 7 06:00:37 MST 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Sep 2011",
}
@Article{Kawamoto:2012:CPP,
author = "Shuhei Kawamoto and Takeshi Miyakawa and Masako Takasu
and Ryota Morikawa and Tatsuki Oda and Hiroaki Saito
and Shiroh Futaki and Hidemi Nagao",
title = "Cell-penetrating peptide induces various deformations
of lipid bilayer membrane: {Inverted} micelle, double
bilayer, and transmembrane",
journal = j-IJQC,
volume = "112",
number = "1",
pages = "178--183",
month = jan,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23177",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Dec 7 06:00:37 MST 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 Jul 2011",
}
@Article{Dolgounitcheva:2012:IEP,
author = "Olga Dolgounitcheva and V. G. Zakrzewski and J. V.
Ortiz",
title = "Ab initio electron propagator calculations on electron
detachment energies of nickel phthalocyanine
tetrasulfonate tetraanions",
journal = j-IJQC,
volume = "112",
number = "1",
pages = "184--194",
month = jan,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23216",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Dec 7 06:00:37 MST 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Aug 2011",
}
@Article{Garcia-Martinez:2012:ESS,
author = "J. Garc{\'\i}a-Mart{\'\i}nez and J. Garc{\'\i}a-Ravelo
and J. Morales and J. J. Pe{\~n}a",
title = "Exactly solvable {Schr{\"o}dinger} equation for a
class of multiparameter exponential-type potentials",
journal = j-IJQC,
volume = "112",
number = "1",
pages = "195--200",
month = jan,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23204",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Dec 7 06:00:37 MST 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Oct 2011",
}
@Article{Onishi:2012:TSH,
author = "Taku Onishi and Trygve Helgaker",
title = "A theoretical study on hydrogen transport mechanism in
{SrTio$_3$} perovskite",
journal = j-IJQC,
volume = "112",
number = "1",
pages = "201--207",
month = jan,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23203",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Dec 7 06:00:37 MST 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Jul 2011",
}
@Article{Takano:2012:ESC,
author = "Yu Takano and Yasuteru Shigeta and Kenichi Koizumi and
Haruki Nakamura",
title = "Electronic structures of the {Cu$_2$S$_2$} core of the
{Cu$_A$} site in cytochrome c oxidase and nitrous oxide
reductase",
journal = j-IJQC,
volume = "112",
number = "1",
pages = "208--218",
month = jan,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23191",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Dec 7 06:00:37 MST 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Sep 2011",
}
@Article{Gross:2012:CCH,
author = "Kevin C. Gross and Christopher M. Hadad and Paul G.
Seybold",
title = "Charge competition in halogenated hydrocarbons",
journal = j-IJQC,
volume = "112",
number = "1",
pages = "219--229",
month = jan,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23223",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Dec 7 06:00:37 MST 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Oct 2011",
}
@Article{Xie:2012:CIE,
author = "Peng Xie and Kai Liu and Fenglong Gu and Yuriko Aoki",
title = "Counter-ion effects of {A}- and {B}-type
{poly(dG)$\cdot$Poly(dC)} and {poly(dA)$\cdot$Poly(dT)
DNA} by elongation method",
journal = j-IJQC,
volume = "112",
number = "1",
pages = "230--239",
month = jan,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23230",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Dec 7 06:00:37 MST 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Oct 2011",
}
@Article{Yao:2012:BGDa,
author = "Y. X. Yao and C. Z. Wang and K. M. Ho",
title = "The benchmark of {Gutzwiller} density functional
theory in hydrogen systems",
journal = j-IJQC,
volume = "112",
number = "1",
pages = "240--246",
month = jan,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23238",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Dec 7 06:00:37 MST 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Aug 2011",
}
@Article{Hall:2012:WPD,
author = "Benjamin Hall and Erik Deumens and Yngve {\"O}hrn and
John R. Sabin",
title = "Wave packet dynamics on multiply-valued potential
surfaces: {Report} on work in progress",
journal = j-IJQC,
volume = "112",
number = "1",
pages = "247--252",
month = jan,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23190",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Dec 7 06:00:37 MST 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Oct 2011",
}
@Article{Saito:2012:PMW,
author = "T. Saito and S. Yamanaka and K. Kanda and H. Isobe and
Y. Takano and Y. Shigeta and Y. Umena and K. Kawakami
and J.-R. Shen and N. Kamiya and M. Okumura and M.
Shoji and Y. Yoshioka and K. Yamaguchi",
title = "Possible mechanisms of water splitting reaction based
on proton and electron release pathways revealed for
{CaMn$_4$ O$_5$} cluster of {PSII} refined to
1.9{{\AA}} {X}-ray resolution",
journal = j-IJQC,
volume = "112",
number = "1",
pages = "253--276",
month = jan,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23218",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Dec 7 06:00:37 MST 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 Aug 2011",
}
@Article{Gruner:2012:CBO,
author = "Markus E. Gruner and Peter Entel",
title = "Competition between ordering, twinning, and
segregation in binary magnetic 3d--5d nanoparticles:
a supercomputing perspective",
journal = j-IJQC,
volume = "112",
number = "1",
pages = "277--288",
month = jan,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23254",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Dec 7 06:00:37 MST 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Oct 2011",
}
@Article{Miyagi:2012:IFM,
author = "Satoshi Miyagi and Satoshi Sawamura and Eri Yoshikawa
and Kenichi Dedachi and Satoshi Itoh and Mitsuko
Ishihara-Sugano and Noriyuki Kurita",
title = "Ab initio fragment molecular orbital calculations on
specific interactions between aryl hydrocarbon receptor
and dioxin",
journal = j-IJQC,
volume = "112",
number = "1",
pages = "289--299",
month = jan,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23212",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Dec 7 06:00:37 MST 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Jul 2011",
}
@Article{Ramirez:2012:ESO,
author = "Jessica J. Ramirez and Dmitri S. Kilin and David A.
Micha",
title = "Electronic structure and optical absorbance of doped
amorphous silicon slabs",
journal = j-IJQC,
volume = "112",
number = "1",
pages = "300--313",
month = jan,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23228",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Dec 7 06:00:37 MST 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 Oct 2011",
}
@Article{Militzer:2012:BEP,
author = "B. Militzer",
title = "Bonding and electronic properties of ice at high
pressure",
journal = j-IJQC,
volume = "112",
number = "1",
pages = "314--320",
month = jan,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23247",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Dec 7 06:00:37 MST 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Sep 2011",
}
@Article{Yamanaka:2012:SRM,
author = "S. Yamanaka and T. Saito and K. Kanda and H. Isobe and
Y. Umena and K. Kawakami and J.-R. Shen and N. Kamiya
and M. Okumura and H. Nakamura and K. Yamaguchi",
title = "Structure and reactivity of the mixed-valence
{CaMn$_4$ O$_5$ (H$_2$ O)$_4$} and {CaMn$_4$ O$_4$
(OH)(H$_2$ O)$_4$} clusters at oxygen evolution complex
of photosystem {II}. {Hybrid DFT (UB3LYP and
UBHandHLYP)} calculations",
journal = j-IJQC,
volume = "112",
number = "1",
pages = "321--343",
month = jan,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23261",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Dec 7 06:00:37 MST 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Oct 2011",
}
@Article{Mizukami:2012:SES,
author = "Taku Mizukami and Hiroaki Saito and Shuhei Kawamoto
and Takeshi Miyakawa and Masashi Iwayama and Masako
Takasu and Hidemi Nagao",
title = "Solvation effect on the structural change of a
globular protein: a molecular dynamics study",
journal = j-IJQC,
volume = "112",
number = "1",
pages = "344--350",
month = jan,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23251",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Dec 7 06:00:37 MST 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 Oct 2011",
}
@Article{Du:2012:DFT,
author = "Dongmei Du and Mei Qin and Zhengyu Zhou and Aiping
Fu",
title = "Density functional theoretical study of {p K$_a$} of
{RCOOH (R H, CH$_3$, and C$_2$H$_5$)} using the
combination of the extended clusters-continuum model",
journal = j-IJQC,
volume = "112",
number = "2",
pages = "351--358",
day = "15",
month = jan,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22850",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Feb 4 12:42:10 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Mar 2011",
}
@Article{Chen:2012:TSH,
author = "Xiao-Xia Chen",
title = "A theoretical study of {H\bond{}H} $\sigma$ bond
activation catalyzed by {VO$_2^+$} in gas phase",
journal = j-IJQC,
volume = "112",
number = "2",
pages = "359--366",
day = "15",
month = jan,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23005",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Feb 4 12:42:10 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Feb 2011",
}
@Article{Akdemir:2012:GFR,
author = "S. {\"O}. Akdemir and E. {\"O}ztekin",
title = "Generating function for rotation matrix elements",
journal = j-IJQC,
volume = "112",
number = "2",
pages = "367--372",
day = "15",
month = jan,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23024",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Feb 4 12:42:10 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Mar 2011",
}
@Article{Shi:2012:CEC,
author = "Zhiqiang Shi and Ningning Ji and Rengao Zhao and
Zhifeng Li",
title = "Combined experimental and computational modeling
studies on 3,5-dimethyl-pyrazole-1-carbodithioic acid
benzyl ester",
journal = j-IJQC,
volume = "112",
number = "2",
pages = "373--381",
day = "15",
month = jan,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23028",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Feb 4 12:42:10 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Mar 2011",
}
@Article{Kryachko:2012:SPM,
author = "Eugene S. Kryachko",
title = "On stability and protonation of multielectron systems:
{The} concept of proton affinity. {II}. {Dissociative}
proton attachment and protonation---deprotonation
mapping",
journal = j-IJQC,
volume = "112",
number = "2",
pages = "382--393",
day = "15",
month = jan,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23031",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Feb 4 12:42:10 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Mar 2011",
}
@Article{Karakurt:2012:ISC,
author = "Tuncay Karakurt and Muharrem Din{\c{c}}er and Alaaddin
{\c{C}}ukurovali",
title = "Ab initio and semiempirical computational studies on
{1-{(2E)-2-[(aminocarbonothioyl)hydrazono]-2-(3-mesityl-3-methylcyclobutyl)ethyl}-pyrrolidine-2,5-dione}",
journal = j-IJQC,
volume = "112",
number = "2",
pages = "394--413",
day = "15",
month = jan,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23032",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Feb 4 12:42:10 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Mar 2011",
}
@Article{Yukcu:2012:CEM,
author = "N. Y{\"u}k{\c{c}}{\"u} and {\.I}. {\c{S}}enlik and E.
{\"O}ztekin",
title = "Calculation of electric multipole moment integrals
with the different screening parameters via the
{Fourier} transform method",
journal = j-IJQC,
volume = "112",
number = "2",
pages = "414--425",
day = "15",
month = jan,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23033",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Feb 4 12:42:10 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Mar 2011",
}
@Article{Singh:2012:IEU,
author = "Raman K. Singh and Manoj K. Mishra",
title = "Investigation of ethynylpyridines using the electron
propagator theory",
journal = j-IJQC,
volume = "112",
number = "2",
pages = "426--439",
day = "15",
month = jan,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22537",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Feb 4 12:42:10 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Mar 2011",
}
@Article{Jin:2012:TSP,
author = "J. L. Jin and S. X. Wu and Y. Geng and S. Y. Yang and
G. C. Yang and J. Wu and S. Muhammad and Y. Liao and Z.
M. Su and L. Z. Hao",
title = "Theoretical study on photophysical properties of novel
{bis(BF$_2$)}-2,2$^\prime$-bidipyrrins dyes: {Effect} of
variation in monomer structure",
journal = j-IJQC,
volume = "112",
number = "2",
pages = "440--452",
day = "15",
month = jan,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22893",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Feb 4 12:42:10 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Mar 2011",
}
@Article{Banerjee:2012:TSS,
author = "Amartya Banerjee and Kalyan Kumar Das",
title = "Theoretical spectroscopic studies of {InI} and
{InI$^+$}",
journal = j-IJQC,
volume = "112",
number = "2",
pages = "453--469",
day = "15",
month = jan,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22930",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Feb 4 12:42:10 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Jan 2011",
}
@Article{Bouazza:2012:IHS,
author = "Safa Bouazza",
title = "Investigations of hyperfine structure and isotope
shift predictions in {Hf II}",
journal = j-IJQC,
volume = "112",
number = "2",
pages = "470--477",
day = "15",
month = jan,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22974",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Feb 4 12:42:10 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Mar 2011",
}
@Article{Ford:2012:VSB,
author = "Thomas A. Ford",
title = "The vibrational spectra of the boron halides and their
molecular complexes. {Part} 13. {Ab} initio studies of
the complexes of boron trifluoride with formaldehyde
and some of its analogs",
journal = j-IJQC,
volume = "112",
number = "2",
pages = "478--488",
day = "15",
month = jan,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22999",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Feb 4 12:42:10 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Mar 2011",
}
@Article{Nowroozi:2012:EOC,
author = "A. Nowroozi and P. Mohammadzadeh Jahani and N. Asli
and H. Hajiabadi and S. Dahmardeh and H. Raissi",
title = "Evaluation of the origin of conformational and
tautomeric preferences in {$N$}-formylformamide --- a
quantum chemical study",
journal = j-IJQC,
volume = "112",
number = "2",
pages = "489--497",
day = "15",
month = jan,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23000",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Feb 4 12:42:10 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Mar 2011",
}
@Article{Cao:2012:CSR,
author = "Li Juan Cao and An Yong Li and Li Xu and Ying Zhang",
title = "A computational study on the ring stretching modes of
halogen-substituted pyridine involved in {H}-bonding",
journal = j-IJQC,
volume = "112",
number = "2",
pages = "498--508",
day = "15",
month = jan,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23012",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Feb 4 12:42:10 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Feb 2011",
}
@Article{Salter:2012:RST,
author = "E. Alan Salter and David C. Forbes and Andrzej
Wierzbicki",
title = "Relative stabilities of transition states determine
diastereocontrol in sulfur ylide additions onto chiral
{$N$}-sulfinyl imines",
journal = j-IJQC,
volume = "112",
number = "2",
pages = "509--518",
day = "15",
month = jan,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23020",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Feb 4 12:42:10 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Mar 2011",
}
@Article{Kabanda:2012:CSD,
author = "Mwadham M. Kabanda and Liliana Mammino",
title = "A comparative study of the dimers of selected
hydroxybenzenes",
journal = j-IJQC,
volume = "112",
number = "2",
pages = "519--531",
day = "15",
month = jan,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23025",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Feb 4 12:42:10 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Mar 2011",
}
@Article{Liu:2012:MSS,
author = "Yu-Fang Liu and Yi Jia and De-Heng Shi and Jin-Feng
Sun",
title = "{MRCI} study on spectroscopic parameters and molecular
constants of the ground state of {AsP(X $^1\Sigma^+$)}
molecule",
journal = j-IJQC,
volume = "112",
number = "2",
pages = "532--539",
day = "15",
month = jan,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23034",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Feb 4 12:42:10 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Mar 2011",
}
@Article{Lories:2012:DII,
author = "Xavier Lories and Jacques Vandooren and Daniel
Peeters",
title = "Definition of an isodesmicity index from {G3B3} energy
components",
journal = j-IJQC,
volume = "112",
number = "2",
pages = "540--550",
day = "15",
month = jan,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23035",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Feb 4 12:42:10 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Mar 2011",
}
@Article{Velarde:2012:EPO,
author = "M. G. Velarde and L. Brizhik and A. P. Chetverikov and
L. Cruzeiro and W. Ebeling and G. R{\"o}pke",
title = "Electron pairing in one-dimensional anharmonic crystal
lattices",
journal = j-IJQC,
volume = "112",
number = "2",
pages = "551--565",
day = "15",
month = jan,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23008",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Feb 4 12:42:10 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Mar 2011",
}
@Article{Lei:2012:BEA,
author = "Hong-Wen Lei and Hong Zhang",
title = "Boundary effect on the adsorption properties of
{H$_2$} on charged {MgC$_a$H$_b$} complex",
journal = j-IJQC,
volume = "112",
number = "2",
pages = "566--574",
day = "15",
month = jan,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23021",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Feb 4 12:42:10 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Feb 2011",
}
@Article{Goel:2012:DFS,
author = "Neetu Goel and Seema Gautam and Keya Dharamvir",
title = "Density functional studies of {Li$_N$} and {Li$_N^+$}
(${N} = 2$--$30$) clusters: {Structure}, binding and
charge distribution",
journal = j-IJQC,
volume = "112",
number = "2",
pages = "575--586",
day = "15",
month = jan,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23022",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Feb 4 12:42:10 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Mar 2011",
}
@Article{Karlsson:2012:IHA,
author = "Erik B. Karlsson",
title = "Interpretation of the hydrogen anomaly in neutron and
electron {Compton} scattering",
journal = j-IJQC,
volume = "112",
number = "2",
pages = "587--602",
day = "15",
month = jan,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23023",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Feb 4 12:42:10 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Mar 2011",
}
@Article{Xiaohong:2012:PSS,
author = "Li Xiaohong and Zhang Xianzhou",
title = "{PCM} study of the solvent and substituent effects on
bond dissociation energies of the {O\bond{}NO} bond ---
a {DFT} study",
journal = j-IJQC,
volume = "112",
number = "2",
pages = "603--608",
day = "15",
month = jan,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22912",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Feb 4 12:42:10 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Apr 2011",
}
@Article{Xie:2012:UHA,
author = "Hujun Xie and Tingting Sun and Qunfang Lei and Wenjun
Fang",
title = "Understanding hydrogenation of the adenine-thymine
base pairs and their anions: a density functional
study",
journal = j-IJQC,
volume = "112",
number = "2",
pages = "609--618",
day = "15",
month = jan,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22945",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Feb 4 12:42:10 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Jan 2011",
}
@Article{Li:2012:QCM,
author = "Xue Li and Qing-Chuan Zheng and Hong-Xing Zhang",
title = "Quantum chemical modeling of 1,1-proton transfer
reaction catalyzed by a cofactor-independent
{$\alpha$-methylacyl-CoA} racemase",
journal = j-IJQC,
volume = "112",
number = "2",
pages = "619--624",
day = "15",
month = jan,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23007",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Feb 4 12:42:10 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Feb 2011",
}
@Article{Caramori:2012:ISB,
author = "Giovanni F. Caramori and Renato L. T. Parreira and Ana
Maria Da Costa Ferreira",
title = "{Isatin--Schiff} base copper({II}) complexes --- a
{DFT} study of the metal-ligand bonding situation",
journal = j-IJQC,
volume = "112",
number = "2",
pages = "625--646",
day = "15",
month = jan,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23030",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Feb 4 12:42:10 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Mar 2011",
}
@Article{Wang:2012:ARH,
author = "Zhizhong Wang and Yongjuan Chang and Xinxin Gong and
Liyi Dai",
title = "Active role of hydrogen bond and ambient water in
{Meyer--Schuster} rearrangements in high-temperature
water",
journal = j-IJQC,
volume = "112",
number = "3",
pages = "647--652",
day = "5",
month = feb,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22956",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Feb 4 12:42:10 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 Apr 2011",
}
@Article{Bendazzoli:2012:AAL,
author = "Gian Luigi Bendazzoli and Stefano Evangelisti and
Antonio Monari",
title = "Asymptotic analysis of the localization spread and
polarizability of {$1$-D} noninteracting electrons",
journal = j-IJQC,
volume = "112",
number = "3",
pages = "653--664",
day = "5",
month = feb,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23036",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Feb 4 12:42:10 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Apr 2011",
}
@Article{Zhao:2012:BDE,
author = "Jun Zhao and Hui Zeng and Xinlu Cheng",
title = "Bond dissociation energies for removal of the hydroxyl
group in some alcohols from quantum chemical
calculations",
journal = j-IJQC,
volume = "112",
number = "3",
pages = "665--671",
day = "5",
month = feb,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23037",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Feb 4 12:42:10 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Mar 2011",
}
@Article{Sun:2012:MCI,
author = "Jin-Feng Sun and Jie-Min Wang and De-Heng Shi",
title = "Multireference configuration interaction study on
spectroscopic parameters and molecular constants of
{PO} and {PO$^+$}",
journal = j-IJQC,
volume = "112",
number = "3",
pages = "672--682",
day = "5",
month = feb,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23040",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Feb 4 12:42:10 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Mar 2011",
}
@Article{Senior:2012:DPS,
author = "Samir A. Senior and Ahmed M. Nassar",
title = "Determination of {pKa} for substituted benzoic acids
in mixed solvent using density functional theory and
{QSPR}",
journal = j-IJQC,
volume = "112",
number = "3",
pages = "683--694",
day = "5",
month = feb,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23048",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Feb 4 12:42:10 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Mar 2011",
}
@Article{Bandaru:2012:TAS,
author = "Sateesh Bandaru and Arindam Chakraborty and Santanab
Giri and Pratim K. Chattaraj",
title = "Toward analyzing some neutral and cationic
boron--lithium clusters {(B$_x$Li$_y$, $x = 2$--$6; y =
1, 2$)} as effective hydrogen storage materials: a
conceptual density functional study",
journal = j-IJQC,
volume = "112",
number = "3",
pages = "695--702",
day = "5",
month = feb,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23055",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Feb 4 12:42:10 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Mar 2011",
}
@Article{Cheng:2012:CSC,
author = "Ken-Fa Cheng and Min-Hsien Liu and Ping-Hua Yang",
title = "Computational study of the catalytic synthesis of
5-nitro-1,2,4-triazol-3-one",
journal = j-IJQC,
volume = "112",
number = "3",
pages = "703--712",
day = "5",
month = feb,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23057",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Feb 4 12:42:10 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 Apr 2011",
}
@Article{Saranya:2012:CTO,
author = "Govindarajan Saranya and Nachimuthu Santhanamoorthi
and Ponmalai Kolandaivel and Kittusamy Senthilkumar",
title = "Charge transport and optical properties of discotic
liquid crystalline molecules {THDDP} and substituted
{THDP}",
journal = j-IJQC,
volume = "112",
number = "3",
pages = "713--723",
day = "5",
month = feb,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23063",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Feb 4 12:42:10 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Apr 2011",
}
@Article{Marquez:2012:DSG,
author = "Edgar Marquez and Tania Cordova and Gabriel Chuchani",
title = "{DFT} study of the gas-phase thermal decomposition
kinetics of 2-ethoxypyridine into 2-pyridone",
journal = j-IJQC,
volume = "112",
number = "3",
pages = "724--730",
day = "5",
month = feb,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23072",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Feb 4 12:42:10 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Apr 2011",
}
@Article{Datta:2012:LOR,
author = "Sumita Datta and S. A. Alexander and R. L. Coldwell",
title = "The lowest order relativistic corrections for the
hydrogen molecule",
journal = j-IJQC,
volume = "112",
number = "3",
pages = "731--739",
day = "5",
month = feb,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23039",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Feb 4 12:42:10 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Mar 2011",
}
@Article{Gao:2012:TSC,
author = "Hong-Ze Gao",
title = "Theoretical study on charge transport of quinacridone
polymorphs",
journal = j-IJQC,
volume = "112",
number = "3",
pages = "740--746",
day = "5",
month = feb,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23041",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Feb 4 12:42:10 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Mar 2011",
}
@Article{Cao:2012:RBM,
author = "Jun Cao and Lijiao Zhao and Shubin Jin and Rugang
Zhong",
title = "Relationship between the molecular structure and the
anticancer activity of
{$N$}-(2-chloroethyl)-{$N^\prime$}-cyclohexyl-{$N$}-nitrosoureas:
a theoretical investigation",
journal = j-IJQC,
volume = "112",
number = "3",
pages = "747--758",
day = "5",
month = feb,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23042",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Feb 4 12:42:10 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Mar 2011",
}
@Article{Wang:2012:ECS,
author = "Jin-Yun Wang and Chen-Sheng Lin and Min-Yi Zhang and
Guo-Liang Chai and Wen-Dan Cheng",
title = "Effect of cage size on the third-order optical
properties of endohedral metallofullerenes
{Sc$_3$N@C$_{2 n}$ ($2 n = 68, 70, 78,$ and $80$)}: a
theoretical study",
journal = j-IJQC,
volume = "112",
number = "3",
pages = "759--769",
day = "5",
month = feb,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23045",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Feb 4 12:42:10 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Apr 2011",
}
@Article{Yang:2012:SPN,
author = "Hui Yang and Ying Li and Di Wu and Zhi-ru Li",
title = "Structural properties and nonlinear optical responses
of superatom compounds {BF$_4$-M (M = Li, FLi$_2$,
OLi$_3$, NLi$_4$)}",
journal = j-IJQC,
volume = "112",
number = "3",
pages = "770--778",
day = "5",
month = feb,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23053",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Feb 4 12:42:10 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Apr 2011",
}
@Article{Liu:2012:SON,
author = "Yan Liu and Guo-Chun Yang and Chun-Guang Liu and
Shi-Ling Sun and Yong-Qing Qiu",
title = "Second-order nonlinear optical responses switching of
{N$\wedge$N$\wedge$N} ruthenium carboxylate complexes
with proton-electron transfer",
journal = j-IJQC,
volume = "112",
number = "3",
pages = "779--788",
day = "5",
month = feb,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23054",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Feb 4 12:42:10 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Apr 2011",
}
@Article{List:2012:PPX,
author = "Nanna Holmgaard List and J{\'o}gvan Magnus Olsen and
Tom{\'a}s Rocha-Rinza and Ove Christiansen and Jacob
Kongsted",
title = "Performance of popular {XC}-functionals for the
description of excitation energies in {GFP}-like
chromophore models",
journal = j-IJQC,
volume = "112",
number = "3",
pages = "789--800",
day = "5",
month = feb,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23059",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Feb 4 12:42:10 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 Apr 2011",
}
@Article{Deuri:2012:SMU,
author = "Sanjib Deuri and Prodeep Phukan",
title = "A stepwise mechanism for the uncatalyzed {Michael}
addition of acetylacetone to methyl vinyl ketone",
journal = j-IJQC,
volume = "112",
number = "3",
pages = "801--808",
day = "5",
month = feb,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23064",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Feb 4 12:42:10 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Apr 2011",
}
@Article{Wang:2012:DSM,
author = "Jing-Mei Wang and Zhi-Minhg Li and Quan-Rui Wang and
Feng-Gang Tao",
title = "A {DFT} study on the mechanisms for the cycloaddition
reactions between 1-{Aza}-2-azoniaallene cations and
carbodiimides",
journal = j-IJQC,
volume = "112",
number = "3",
pages = "809--822",
day = "5",
month = feb,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23065",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Feb 4 12:42:10 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Apr 2011",
}
@Article{Fernandez:2012:VAC,
author = "F. M. Fern{\'a}ndez and N. Aquino and A.
Flores-Riveros",
title = "Variational approach to the confined hydrogen atom
with a moving nucleus",
journal = j-IJQC,
volume = "112",
number = "3",
pages = "823--828",
day = "5",
month = feb,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23066",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Feb 4 12:42:10 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Apr 2011",
}
@Article{Vila:2012:CHR,
author = "Henrique Vieira Rivera Vila and Luciano Almeida Leal
and A. L. A. Fonseca and Ricardo Gargano",
title = "Calculation of the {H$_2^+$} rovibrational energies
and spectroscopic constants in the $2 p \pi$, $3 d
\sigma$, $4 d \sigma$, $4 f \pi$, $4 f \sigma$, $5 g
\sigma$, and $6 i \sigma$ electronic states",
journal = j-IJQC,
volume = "112",
number = "3",
pages = "829--833",
day = "5",
month = feb,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23070",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Feb 4 12:42:10 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Apr 2011",
}
@Article{Barreto:2012:PES,
author = "Patr{\'\i}cia R. P. Barreto and Alessandra F. Albernaz
and Federico Palazzetti",
title = "Potential energy surfaces for {van der Waals}
complexes of rare gases with {H$_2$S} and {H$_2$S$_2$}:
{Extension} to xenon interactions and hyperspherical
harmonics representation",
journal = j-IJQC,
volume = "112",
number = "3",
pages = "834--847",
day = "5",
month = feb,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23073",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Feb 4 12:42:10 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 Apr 2011",
}
@Article{Batiha:2012:TSR,
author = "Marwan Batiha and Ala'a H. Al-Muhtaseb and
Mohammednoor Altarawneh",
title = "Theoretical study on the reaction of the phenoxy
radical with {O$_2$}, {OH}, and {NO$_2$}",
journal = j-IJQC,
volume = "112",
number = "3",
pages = "848--857",
day = "5",
month = feb,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23074",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Feb 4 12:42:10 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Apr 2011",
}
@Article{Zhao:2012:TSR,
author = "Hongmei Zhao and Lu Pan and Wensheng Bian",
title = "A theoretical study on the reaction mechanisms of
{O($^3$ P)+1-butene}",
journal = j-IJQC,
volume = "112",
number = "3",
pages = "858--872",
day = "5",
month = feb,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23078",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Feb 4 12:42:10 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Apr 2011",
}
@Article{Ebrahimi:2012:SER,
author = "A. Ebrahimi and M. Habibi Khorassani and M. Doosti",
title = "Solvent effects on {S$_N$2} reaction between
substituted benzyl chloride and chloride ion",
journal = j-IJQC,
volume = "112",
number = "3",
pages = "873--881",
day = "5",
month = feb,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23083",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Feb 4 12:42:10 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Apr 2011",
}
@Article{Arif:2012:TIH,
author = "Suneela Arif and Iftikhar Ahmad and Bin Amin",
title = "Theoretical investigation of half-metallicity in
{Co\slash Ni} substituted {AlN}",
journal = j-IJQC,
volume = "112",
number = "3",
pages = "882--888",
day = "5",
month = feb,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23062",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Feb 4 12:42:10 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Apr 2011",
}
@Article{Zhang:2012:EEI,
author = "Yuhua Zhang and Dezhan Chen and Honghong Zhang and
Jianbiao Liu and Shizhen Mi and Guiqiu Zhang",
title = "Effect of electrostatic interaction on the mechanism
of dehalogenation catalyzed by haloalkane
dehalogenase",
journal = j-IJQC,
volume = "112",
number = "3",
pages = "889--899",
day = "5",
month = feb,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22509",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Feb 4 12:42:10 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Mar 2011",
}
@Article{Silaghi-Dumitrescu:2012:SCS,
author = "Radu Silaghi-Dumitrescu and Sergei V. Makarov",
title = "Siroheme-containing sulfite reductase: a density
functional investigation of the mechanism",
journal = j-IJQC,
volume = "112",
number = "3",
pages = "900--908",
day = "5",
month = feb,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23038",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Feb 4 12:42:10 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Mar 2011",
}
@Article{Yang:2012:UCR,
author = "Zhiwei Yang and Xiaomin Wu and Gang Yang and Yuangang
Zu and Lijun Zhou",
title = "Understanding the chiral recognitions between
neuraminidases and inhibitors: {Studies} with {DFT},
docking, and {MD} methods",
journal = j-IJQC,
volume = "112",
number = "3",
pages = "909--921",
day = "5",
month = feb,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23046",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Feb 4 12:42:10 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Mar 2011",
}
@Article{Owen:2012:CTA,
author = "Michael C. Owen and Mil{\'a}n Sz{\'o}{\'{}}ri and
Bal{\'a}zs Joj{\'a}rt and Bela Viskolcz and Imre G.
Csizmadia",
title = "Conformational and thermodynamic analysis of the
{COXIB} scaffold using quantum chemical calculations",
journal = j-IJQC,
volume = "112",
number = "3",
pages = "922--936",
day = "5",
month = feb,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23049",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Feb 4 12:42:10 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Mar 2011",
}
@Article{Linderberg:2012:BR,
author = "Jan Linderberg",
title = "Book review",
journal = j-IJQC,
volume = "112",
number = "3",
pages = "937--937",
day = "5",
month = feb,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23050",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Feb 4 12:42:10 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Mar 2011",
}
@Article{Mueller:2012:BR,
author = "Guido Mueller",
title = "Book {Review}",
journal = j-IJQC,
volume = "112",
number = "3",
pages = "938--939",
day = "5",
month = feb,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23051",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Feb 4 12:42:10 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Feb 2011",
}
@Article{Ignatiev:2012:EHS,
author = "V. D. Ignatiev",
title = "Erratum: {How to solve the problem of dynamical
correlation of electrons in the ground-state helium
atom?}",
journal = j-IJQC,
volume = "112",
number = "3",
pages = "940--940",
day = "5",
month = feb,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23069",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Feb 4 12:42:10 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
note = "See \cite{Ignatiev:2011:HSP}.",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Apr 2011",
}
@Article{Angelotti:2012:GCM,
author = "W. F. D. Angelotti and R. L. A. Haiduke and M. Trsic",
title = "The generator coordinate method in the unrestricted
{Hartree--Fock} formalism",
journal = j-IJQC,
volume = "112",
number = "4",
pages = "941--947",
day = "5",
month = feb,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23013",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Feb 4 12:42:11 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 May 2011",
}
@Article{Kraus:2012:HCC,
author = "Michal Kraus and Michal Pito{\v{n}}{\'a}k and Pavel
Hobza and Miroslav Urban and Pavel Neogr{\'a}dy",
title = "Highly correlated calculations using optimized virtual
orbital space with controlled accuracy. {Application}
to counterpoise corrected interaction energy
calculations",
journal = j-IJQC,
volume = "112",
number = "4",
pages = "948--959",
day = "5",
month = feb,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23014",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Feb 4 12:42:11 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 Apr 2011",
}
@Article{Mukherjee:2012:RRM,
author = "Neetik Mukherjee and Kamal Bhattacharyya",
title = "{Rayleigh--Ritz} method for excited quantum states via
nonlinear variations without constraints: {Role} of
supersymmetry",
journal = j-IJQC,
volume = "112",
number = "4",
pages = "960--971",
day = "5",
month = feb,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23071",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Feb 4 12:42:11 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Apr 2011",
}
@Article{Randic:2012:ECP,
author = "Milan Randi{\'c} and Marjana Novi{\v{c}} and Marjan
Vra{\v{c}}ko and Damir Vuki{\v{c}}evi{\'c} and Dejan
Plav{\v{s}}i{\'c}",
title = "{$\pi$}-electron currents in polycyclic conjugated
hydrocarbons: {Coronene} and its isomers having five
and seven member rings",
journal = j-IJQC,
volume = "112",
number = "4",
pages = "972--985",
day = "5",
month = feb,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23081",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Feb 4 12:42:11 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Apr 2011",
}
@Article{Mysovsky:2012:SRH,
author = "Andrey S. Mysovsky",
title = "Spectral representation of {Hartree--Fock} exchange
operator",
journal = j-IJQC,
volume = "112",
number = "4",
pages = "986--994",
day = "5",
month = feb,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23082",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Feb 4 12:42:11 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Apr 2011",
}
@Article{Madhavan:2012:VAC,
author = "Thirumurthy Madhavan and Changdev G. Gadhe and Gugan
Kothandan and Kyeong Lee and Seung Joo Cho",
title = "Various atomic charge calculation schemes of {CoMFA}
on {HIF-1} inhibitors of moracin analogs",
journal = j-IJQC,
volume = "112",
number = "4",
pages = "995--1005",
day = "5",
month = feb,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23084",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Feb 4 12:42:11 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 May 2011",
}
@Article{Noureddine:2012:TSH,
author = "Issaoui Noureddine and Ghalla Houcine and Oujia
Brahim",
title = "Theoretical study of hydrogen and deuterium bond in
glutaric acid crystal dimer",
journal = j-IJQC,
volume = "112",
number = "4",
pages = "1006--1015",
day = "5",
month = feb,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23085",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Feb 4 12:42:11 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Apr 2011",
}
@Article{Demir:2012:ETI,
author = "Sibel Demir and Muharrem Din{\c{c}}er and Alaaddin
{\c{C}}ukurovali and Ibrahim Yilmaz",
title = "Experimental and theoretical investigation of the
molecular and electronic structure of
{$N^\prime$}-benzylidene-{$N$}-[4-(3-methyl-3-phenyl-cyclobutyl)-thiazol-2-yl]-chloro-acetic
acid hydrazide",
journal = j-IJQC,
volume = "112",
number = "4",
pages = "1016--1028",
day = "5",
month = feb,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23086",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Feb 4 12:42:11 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 Apr 2011",
}
@Article{Agboola:2012:BSD,
author = "D. Agboola",
title = "Bound-states of diatomic molecules in the {Dirac}
equation with the $q$-deformed {Morse} potential",
journal = j-IJQC,
volume = "112",
number = "4",
pages = "1029--1035",
day = "5",
month = feb,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23090",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Feb 4 12:42:11 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 Apr 2011",
}
@Article{Zhang:2012:AAW,
author = "Min-Cang Zhang and Guo-Qing Huang-Fu",
title = "Analytical arbitrary $\ell$-wave solutions of the
{Manning--Rosen} potential in the tridiagonalization
program",
journal = j-IJQC,
volume = "112",
number = "4",
pages = "1036--1040",
day = "5",
month = feb,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23096",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Feb 4 12:42:11 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 May 2011",
}
@Article{Sahoo:2012:FSS,
author = "Shaon Sahoo and S. Ramasesha",
title = "Full spin and spatial symmetry adapted technique for
correlated electronic {Hamiltonians}: {Application} to
an icosahedral cluster",
journal = j-IJQC,
volume = "112",
number = "4",
pages = "1041--1054",
day = "5",
month = feb,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23097",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Feb 4 12:42:11 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 Apr 2011",
}
@Article{Khamatgalimov:2012:IIF,
author = "Ayrat R. Khamatgalimov and Valeri I. Kovalenko",
title = "24 {IPR} isomers of fullerene {C$_{84}$}: {Cage}
deformation as geometrical characteristic of local
strains",
journal = j-IJQC,
volume = "112",
number = "4",
pages = "1055--1065",
day = "5",
month = feb,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23099",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Feb 4 12:42:11 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Apr 2011",
}
@Article{Kaliginedi:2012:KPR,
author = "Veerabhadrarao Kaliginedi and Mohamad Akbar Ali and B.
Rajakumar",
title = "Kinetic parameters for the reaction of hydroxyl
radical with {CH$_3$OCH$_2$F(HFE-161)} in the
temperature range of {200--400K}: {Transition} state
theory and ab initio calculations",
journal = j-IJQC,
volume = "112",
number = "4",
pages = "1066--1077",
day = "5",
month = feb,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23075",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Feb 4 12:42:11 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Apr 2011",
}
@Article{Huo:2012:DID,
author = "Rui-Ping Huo and Xu-Ri Huang and Ji-Lai Li and Xiang
Zhang and Na Li and Chia-Chung Sun",
title = "Direct ab initio dynamics study of the reaction of
{C$_2$ (A$^3$ $\Pi_u$)} with {CH$_4$}",
journal = j-IJQC,
volume = "112",
number = "4",
pages = "1078--1085",
day = "5",
month = feb,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23076",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Feb 4 12:42:11 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 May 2011",
}
@Article{Liu:2012:TSS,
author = "Liuxia Liu and Ying Xue and Xin Wang and Xiang Chu and
Mingli Yang",
title = "Theoretical study of static {(Hyper)polarizabilities}
of twisted intramolecular charge transfer
chromophores",
journal = j-IJQC,
volume = "112",
number = "4",
pages = "1086--1096",
day = "5",
month = feb,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23087",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Feb 4 12:42:11 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 Apr 2011",
}
@Article{Kamal:2012:IPV,
author = "C. Kamal and Arup Banerjee and Tapan K. Ghanty and
Aparna Chakrabarti",
title = "Interesting periodic variations in physical and
chemical properties of homonuclear diatomic molecules",
journal = j-IJQC,
volume = "112",
number = "4",
pages = "1097--1106",
day = "5",
month = feb,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23088",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Feb 4 12:42:11 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 Apr 2011",
}
@Article{Buchowiecki:2012:TDR,
author = "Marcin Buchowiecki",
title = "Temperature dependence of the rate constant of ionic
analogs of {H $+$ H$_2$ $\rightarrow$ H$_2$ $+$ H}
reaction by quantum instanton method",
journal = j-IJQC,
volume = "112",
number = "4",
pages = "1107--1113",
day = "5",
month = feb,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23091",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Feb 4 12:42:11 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 Apr 2011",
}
@Article{Sun:2012:EFS,
author = "Yan Sun and Feng Chen and Lin Zhuo and Bing Cong Gou",
title = "Energies, fine structures, and radiative lifetimes for
the multiexcited quartet states of {B}-like oxygen",
journal = j-IJQC,
volume = "112",
number = "4",
pages = "1114--1121",
day = "5",
month = feb,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23094",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Feb 4 12:42:11 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 May 2011",
}
@Article{Maurel:2012:IMO,
author = "Fran{\c{c}}ois Maurel and Aur{\'e}lie Perrier and
Denis Jacquemin",
title = "Ab initio modeling of optical spectra in
{pH}-sensitive diarylethenes",
journal = j-IJQC,
volume = "112",
number = "4",
pages = "1122--1133",
day = "5",
month = feb,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23100",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Feb 4 12:42:11 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 May 2011",
}
@Article{Blanchard:2012:DFT,
author = "Philippe Blanchard and Jos{\'e} M. Gracia-Bond{\'\i}a
and Joseph C. V{\'a}rilly",
title = "Density functional theory on phase space",
journal = j-IJQC,
volume = "112",
number = "4",
pages = "1134--1164",
day = "5",
month = feb,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23101",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Feb 4 12:42:11 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 May 2011",
}
@Article{Ozkan:2012:RCA,
author = "Ilker Ozkan and Yavuz Dede",
title = "Reactions of {$^1$S}, {$^1$D}, and {$^3$P} carbon
atoms with water. {Oxygen} abstraction and
intermolecular formaldehyde generation mechanisms: {An
MCSCF} study",
journal = j-IJQC,
volume = "112",
number = "4",
pages = "1165--1184",
day = "5",
month = feb,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23103",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Feb 4 12:42:11 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 May 2011",
}
@Article{Devipriya:2012:CDD,
author = "Balu Devipriya and Azhagesan Renuga Parameswari and
Gnanasekaran Rajalakshmi and Poomani Kumaradhas",
title = "Charge density distribution and electrostatic moments
of {$N$}-(4-chloro-3-
trifluromethyl-phenyl)-2-ethoxy-benzamide molecule at
the active site of p300 enzyme: a quantum chemical and
theoretical charge density study",
journal = j-IJQC,
volume = "112",
number = "4",
pages = "1185--1197",
day = "5",
month = feb,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23109",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Feb 4 12:42:11 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 May 2011",
}
@Article{Wang:2012:TSO,
author = "Jin-Yun Wang and Chen-Sheng Lin and Min-Yi Zhang and
Guo-Liang Chai and Wen-Dan Cheng",
title = "Theoretical study on the one-, two-, and three-photon
absorption properties of exohedral functionalized
derivative of {Sc$_3$N@C$_{80}$}",
journal = j-IJQC,
volume = "112",
number = "4",
pages = "1198--1208",
day = "5",
month = feb,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23110",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Feb 4 12:42:11 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 May 2011",
}
@Article{Li:2012:CSL,
author = "Wen-Zuo Li and Fang-Fang Geng and Yu-Wei Pei and
Jian-Bo Cheng and Qing-Zhong Li and Bao-An Gong",
title = "{CASPT2} study on low-lying states of {HMgO} and
{HOMg}",
journal = j-IJQC,
volume = "112",
number = "4",
pages = "1209--1214",
day = "5",
month = feb,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23112",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Feb 4 12:42:11 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 May 2011",
}
@Article{Tavakol:2012:DMS,
author = "Hossein Tavakol",
title = "{DFT} and {MP2} study of isomery scheme in {Formazan}
and intermolecular and intramolecular proton transfer
between its tautomers",
journal = j-IJQC,
volume = "112",
number = "4",
pages = "1215--1224",
day = "5",
month = feb,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23092",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Feb 4 12:42:11 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Apr 2011",
}
@Article{Borges:2012:ESN,
author = "Itamar {Borges Jr.} and Mario Barbatti and Ad{\'e}lia
J. A. Aquino and Hans Lischka",
title = "Electronic spectra of nitroethylene",
journal = j-IJQC,
volume = "112",
number = "4",
pages = "1225--1232",
day = "5",
month = feb,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23080",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Feb 4 12:42:11 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 Apr 2011",
}
@Article{Guo:2012:RII,
author = "Ling Guo and Hai-Shun Wu and Zhi-Hao Jin",
title = "Retraction: {Ab Initio} investigation of structures
and stability of {Ga$_n$P$_m$} ($n = 1$--$3$, $m =
1$--$4$) clusters",
journal = j-IJQC,
volume = "112",
number = "4",
pages = "1233--1233",
day = "5",
month = feb,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24016",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Feb 4 12:42:11 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Jan 2012",
}
@Article{Alaa:2012:TSR,
author = "Hamdan Alaa and Korek Mahmoud",
title = "Theoretical study with rovibrational and dipole moment
calculation of sextet states of the {CrCl} molecule",
journal = j-IJQC,
volume = "112",
number = "5",
pages = "1235--1242",
day = "5",
month = mar,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22744",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Feb 4 12:42:11 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 May 2011",
}
@Article{Hongo:2012:BQM,
author = "Kenta Hongo and Ryo Maezono",
title = "A benchmark quantum {Monte Carlo} study of the ground
state chromium dimer",
journal = j-IJQC,
volume = "112",
number = "5",
pages = "1243--1255",
day = "5",
month = mar,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23113",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Feb 4 12:42:11 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "31 May 2011",
}
@Article{Abu-Eittah:2012:SCA,
author = "Rafie H. Abu-Eittah and M. K. Khedr and M. Goma and W.
Zordok",
title = "The structure of cinnamic acid and cinnamoyl azides, a
unique localized $\pi$ system: {The} electronic spectra
and {DFT}-treatment",
journal = j-IJQC,
volume = "112",
number = "5",
pages = "1256--1272",
day = "5",
month = mar,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23120",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Feb 4 12:42:11 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 May 2011",
}
@Article{Raissi:2012:TSE,
author = "Heidar Raissi and Farzaneh Farzad and Emad Saleh Nadim
and Mehdi Yoosefian and Hossein Farsi and Alireza
Nowroozi and Danial Loghmaninejad",
title = "Theoretical study of the effects of substitution,
solvation, and structure on the interaction between
nitriles and methanol",
journal = j-IJQC,
volume = "112",
number = "5",
pages = "1273--1284",
day = "5",
month = mar,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23123",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Feb 4 12:42:11 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 May 2011",
}
@Article{Hornyak:2012:IPS,
author = "I. Horny{\'a}k and {\'A}. Nagy",
title = "Inequalities for phase-space {R{\'e}nyi} entropies",
journal = j-IJQC,
volume = "112",
number = "5",
pages = "1285--1290",
day = "5",
month = mar,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23126",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Feb 4 12:42:11 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 May 2011",
}
@Article{Du:2012:TSA,
author = "Hongchen Du and Guixiang Wang and Xuedong Gong and
Heming Xiao",
title = "Theoretical study on the adduct of chlorine
trifluoride oxide and boron trifluoride---molecular and
crystal structures, vibrational spectrum, and
thermodynamic properties",
journal = j-IJQC,
volume = "112",
number = "5",
pages = "1291--1298",
day = "5",
month = mar,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23127",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Feb 4 12:42:11 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "9 May 2011",
}
@Article{Tang:2012:SEE,
author = "Xiao-Yu Tang and Zhong-Hua Cui and Chang-Bin Shao and
Yi-Hong Ding",
title = "Structural and energetic exploration of a boron-rich
sulfide cluster {B$_6$S}",
journal = j-IJQC,
volume = "112",
number = "5",
pages = "1299--1306",
day = "5",
month = mar,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23128",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Feb 4 12:42:11 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 May 2011",
}
@Article{Dehestani:2012:MRS,
author = "Maryam Dehestani and Fahimeh Shojaie",
title = "Multichannel {RRKM} study on the mechanism and
kinetics of the {CH$_3$Cl + OH} reaction",
journal = j-IJQC,
volume = "112",
number = "5",
pages = "1307--1315",
day = "5",
month = mar,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23132",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Feb 4 12:42:11 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 May 2011",
}
@Article{Matamala:2012:SMC,
author = "Adelio R. Matamala and Alejandro A. Alarc{\'o}n",
title = "A simple model for the calculation of {HOMO} and
{LUMO} energy levels of benzocatafusenes",
journal = j-IJQC,
volume = "112",
number = "5",
pages = "1316--1322",
day = "5",
month = mar,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23135",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Feb 4 12:42:11 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Jun 2011",
}
@Article{Shi:2012:SCMa,
author = "De-Heng Shi and Wei Xing and Jin-Feng Sun and Zun-Lue
Zhu and Yu-Fang Liu",
title = "Spectroscopic constants and molecular properties of
{A$^3\Sigma_u^+$}, {B$^3\Pi_g$}, {W$^3\Delta_u$}, and
{B$^\prime3\Sigma_u^-$} electronic states of the
{N$_2$} molecule",
journal = j-IJQC,
volume = "112",
number = "5",
pages = "1323--1342",
day = "5",
month = mar,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23138",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Feb 4 12:42:11 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 May 2011",
}
@Article{Paukku:2012:QTM,
author = "Y. Paukku and G. Hill",
title = "Quantum topological molecular descriptors in {QSAR}
analysis of organophosphorus compounds",
journal = j-IJQC,
volume = "112",
number = "5",
pages = "1343--1352",
day = "5",
month = mar,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22995",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Feb 4 12:42:11 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 May 2011",
}
@Article{Song:2012:IRC,
author = "Chongfu Song and Zhimei Tian and Quanxin Li",
title = "Ab initio and {RRKM} calculations for the reaction
channels of {O($^1$D)} + {CH$_3$CHF$_2$}",
journal = j-IJQC,
volume = "112",
number = "5",
pages = "1353--1362",
day = "5",
month = mar,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23095",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Feb 4 12:42:11 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Apr 2011",
}
@Article{Stefanska:2012:EMD,
author = "Patrycja Stefa{\'n}ska and Rados{\l}aw Szmytkowski",
title = "Electric and magnetic dipole shielding constants for
the ground state of the relativistic hydrogen-like
atom: {Application} of the {Sturmian} expansion of the
generalized {Dirac--Coulomb Green} function",
journal = j-IJQC,
volume = "112",
number = "5",
pages = "1363--1372",
day = "5",
month = mar,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23108",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Feb 4 12:42:11 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 May 2011",
}
@Article{Ghalla:2012:TSP,
author = "Houcine Ghalla and Noureddine Issaoui and Brahim
Oujia",
title = "Theoretical study of the polarized infrared spectra of
the hydrogen bond in 2-furoic acid crystal dimer",
journal = j-IJQC,
volume = "112",
number = "5",
pages = "1373--1383",
day = "5",
month = mar,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23117",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Feb 4 12:42:11 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 May 2011",
}
@Article{Hajiabadi:2012:CSO,
author = "H. Hajiabadi and A. Nowroozi and M. Hasani and P.
Mohammadzadeh Jahani and H. Raissi",
title = "A comparative study of open-close and related rotamers
methods to evaluate the intramolecular hydrogen bond
energies in 3-imino-propen-1-ol and its derivatives",
journal = j-IJQC,
volume = "112",
number = "5",
pages = "1384--1391",
day = "5",
month = mar,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23118",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Feb 4 12:42:11 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 May 2011",
}
@Article{Esrafili:2012:CII,
author = "Mehdi D. Esrafili and Vahideh Alizadeh",
title = "Characterization of intermolecular interactions in
crystalline aspirin: a computational {NQR} study",
journal = j-IJQC,
volume = "112",
number = "5",
pages = "1392--1400",
day = "5",
month = mar,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23122",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Feb 4 12:42:11 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 May 2011",
}
@Article{Parreira:2012:HBR,
author = "Renato L. T. Parreira and Giovanni F. Caramori and
Nelson H. Morgon and S{\'e}rgio E. Galembeck",
title = "Hydrogen bond and the resonance effect on the
formamide--water complexes",
journal = j-IJQC,
volume = "112",
number = "5",
pages = "1401--1420",
day = "5",
month = mar,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23124",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Feb 4 12:42:11 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 May 2011",
}
@Article{Lu:2012:ESW,
author = "Yunxiang Lu and Haiying Li and Xiang Zhu and Honglai
Liu and Weiliang Zhu",
title = "Effects of solvent on weak halogen bonds: {Density}
functional theory calculations",
journal = j-IJQC,
volume = "112",
number = "5",
pages = "1421--1430",
day = "5",
month = mar,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23125",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Feb 4 12:42:11 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 May 2011",
}
@Article{Vazquez-Lima:2012:ASF,
author = "Hugo V{\'a}zquez-Lima and Patricia Guadarrama",
title = "Analysis of structural factors related to
spectroscopic data and redox potentials of {CuT1}
models through {DFT} tools",
journal = j-IJQC,
volume = "112",
number = "5",
pages = "1431--1438",
day = "5",
month = mar,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23130",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Feb 4 12:42:11 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 May 2011",
}
@Article{Meraj:2012:EDP,
author = "Gulafroz Meraj and Mahadevappa Naganathappa and Ajay
Chaudhari",
title = "Energetics during proton transfer process in hydrated
z{\"u}ndel ion complex",
journal = j-IJQC,
volume = "112",
number = "5",
pages = "1439--1448",
day = "5",
month = mar,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23131",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Feb 4 12:42:11 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 May 2011",
}
@Article{Qu:2012:DSE,
author = "Zhibo Qu and Xiaolan Chen and Donghui Wei and Diandian
Ke and Lingbo Qu and Jinwei Yuan and Yunliang Bai and
Fujun Wang and Yufen Zhao",
title = "A {DFT} study of the enantioselective reduction of
oxime ethers promoted by chiral spiroborate esters",
journal = j-IJQC,
volume = "112",
number = "5",
pages = "1449--1459",
day = "5",
month = mar,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23137",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Feb 4 12:42:11 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 May 2011",
}
@Article{Lao:2012:IWF,
author = "Ka-Un Lao and Timm Lankau and Teng-I Fang and Jian-Wei
Zou and Chin-Hui Yu",
title = "Interstitial water and the formation of low barrier
hydrogen bonds: a computational model study",
journal = j-IJQC,
volume = "112",
number = "5",
pages = "1460--1472",
day = "5",
month = mar,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23140",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Feb 4 12:42:11 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 May 2011",
}
@Article{Zhang:2012:TIE,
author = "Zi-Long Zhang and Lu-Yi Zou and Ai-Min Ren and
Chun-Gang Min and Ying Sun and Ying-Fang Liu",
title = "Theoretical investigations on electronic structures
and photophysical properties of novel bridged
triphenylamine derivatives",
journal = j-IJQC,
volume = "112",
number = "5",
pages = "1473--1490",
day = "5",
month = mar,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23149",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Feb 4 12:42:11 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Jun 2011",
}
@Article{Jing:2012:HBH,
author = "Bo Jing and Qingzhong Li and Baoan Gong and Ran Li and
Zhenbo Liu and Wenzuo Li and Jianbo Cheng and Jiazhong
Sun",
title = "Hydrogen bond and $\sigma$-hole interaction in
{M$_2$C=S $\cdot \cdot \cdot$ HCN (M = H, F, Cl, Br,
HO, H$_3$C, H$_2$N)} complex: {Dual} roles of {C=S}
group and substitution effect",
journal = j-IJQC,
volume = "112",
number = "5",
pages = "1491--1498",
day = "5",
month = mar,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23006",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Feb 4 12:42:11 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Jun 2011",
}
@Article{Gao:2012:TSD,
author = "Aimei Gao and Guoliang Li and David Finlow and Hongyu
Chen and Qian-Shu Li",
title = "A theoretical study of the dependence of the
{AS$_x$Si$_{6-}x$} cluster structures and properties on
composition",
journal = j-IJQC,
volume = "112",
number = "5",
pages = "1499--1506",
day = "5",
month = mar,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23111",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Feb 4 12:42:11 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 May 2011",
}
@Article{Vazquez-Villavicencio:2012:FSL,
author = "Mario V{\'a}zquez-Villavicencio and Andrea Aburto and
Emilio Orgaz",
title = "The first steps of the {Li-B-H} cluster formation",
journal = j-IJQC,
volume = "112",
number = "5",
pages = "1507--1513",
day = "5",
month = mar,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23129",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Feb 4 12:42:11 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 May 2011",
}
@Article{Yu:2012:SVF,
author = "Lei Yu and Yuhua Wang and Zhengguo Huang and Hongke
Wang and Yumei Dai",
title = "Structures, vibrational frequencies, topologies, and
energies of hydrogen bonds in cysteine-formaldehyde
complexes",
journal = j-IJQC,
volume = "112",
number = "5",
pages = "1514--1525",
day = "5",
month = mar,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23121",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Feb 4 12:42:11 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 May 2011",
}
@Article{Vyas:2012:ITS,
author = "Nidhi Vyas and Animesh K. Ojha",
title = "Investigation on transition states of {[Alanine +
M$^{2+}$] (M = Ca, Cu, and Zn)} complexes: a quantum
chemical study",
journal = j-IJQC,
volume = "112",
number = "5",
pages = "1526--1536",
day = "5",
month = mar,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23141",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Feb 4 12:42:11 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 May 2011",
}
@Article{Song:2012:CCS,
author = "Ming-Xing Song and Zeng-Xia Zhao and Wei Zhang and
Fu-Quan Bai and Hong-Xing Zhang and Chia-Chung Sun",
title = "A {CASSCF\slash CASPT2} study on the low-lying
electronic states of the {CH$_3$SS} and its cation",
journal = j-IJQC,
volume = "112",
number = "6",
pages = "1537--1546",
day = "15",
month = mar,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23102",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Feb 4 12:42:12 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "31 May 2011",
}
@Article{Sarkar:2012:CVA,
author = "Kanchan Sarkar and Rahul Sharma and S. P.
Bhattacharyya",
title = "A constrained variational approach to the designing of
low transport band gap materials: a multiobjective
random mutation hill climbing method",
journal = j-IJQC,
volume = "112",
number = "6",
pages = "1547--1558",
day = "15",
month = mar,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23119",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Feb 4 12:42:12 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 Jul 2011",
}
@Article{Guseinov:2012:UNG,
author = "I. I. Guseinov and M. Ert{\"u}rk",
title = "Use of noninteger $n$-generalized exponential type
orbitals with hyperbolic cosine in atomic
calculations",
journal = j-IJQC,
volume = "112",
number = "6",
pages = "1559--1565",
day = "15",
month = mar,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23133",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Feb 4 12:42:12 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Jun 2011",
}
@Article{Saracoglu:2012:ETA,
author = "Han{\'\i}fe Sara{\c{c}}o{\u{g}}lu and Alaaddin
Cukurovali",
title = "An experimental and theoretical approach to the
molecular structure of
{3-{[4-(3-Methyl-3-phenyl-cyclobutyl)-thiazol-2-yl]-hydrazono}-1,3-dihydro-}
indol-2-one",
journal = j-IJQC,
volume = "112",
number = "6",
pages = "1566--1578",
day = "15",
month = mar,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23136",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Feb 4 12:42:12 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 Jul 2011",
}
@Article{Benguria:2012:NEI,
author = "Rafael D. Benguria and Gonzalo A. Bley and Michael
Loss",
title = "A new estimate on the indirect {Coulomb} energy",
journal = j-IJQC,
volume = "112",
number = "6",
pages = "1579--1584",
day = "15",
month = mar,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23148",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Feb 4 12:42:12 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Jul 2011",
}
@Article{Akdemir:2012:NAE,
author = "S. {\"O}. Akdemir and S. D. Eryilmaz and E.
{\"O}ztekin",
title = "New analytical expressions, symmetry relations and
numerical solutions for the rotational overlap
integrals",
journal = j-IJQC,
volume = "112",
number = "6",
pages = "1585--1591",
day = "15",
month = mar,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23158",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Feb 4 12:42:12 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Jun 2011",
}
@Article{Hamzavi:2012:EWS,
author = "M. Hamzavi and A. A. Rajabi",
title = "Exact {$S$}-wave solution of the trigonometric
{P{\"o}schl--Teller} potential",
journal = j-IJQC,
volume = "112",
number = "6",
pages = "1592--1597",
day = "15",
month = mar,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23166",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Feb 4 12:42:12 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 Jul 2011",
}
@Article{Du:2012:WIT,
author = "Zhibin Du",
title = "{Wiener} indices of trees and monocyclic graphs with
given bipartition",
journal = j-IJQC,
volume = "112",
number = "6",
pages = "1598--1605",
day = "15",
month = mar,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23167",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Feb 4 12:42:12 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 Jul 2011",
}
@Article{Mitrushchenkov:2012:IOL,
author = "Alexander O. Mitrushchenkov and Guido Fano and Roberto
Linguerri and Paolo Palmieri",
title = "On the importance of orbital localization in {QC-DMRG}
calculations",
journal = j-IJQC,
volume = "112",
number = "6",
pages = "1606--1619",
day = "15",
month = mar,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23173",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Feb 4 12:42:12 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Dec 2011",
}
@Article{Kubo:2012:GFO,
author = "Atsushi Kubo",
title = "Gauge function optimization 2: an accurately
solvable model",
journal = j-IJQC,
volume = "112",
number = "6",
pages = "1620--1641",
day = "15",
month = mar,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23176",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Feb 4 12:42:12 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 Jul 2011",
}
@Article{Li:2012:DFT,
author = "Haibin Li and Shuixing Wu and Yi Liao and Zhongmin Su
and Yuhe Kan and Xueling Tang",
title = "Density functional theory studies on structures and
absorption spectra of {[Au(tpy)Cl]$^{2+}$} and its
derivatives: {Role} of basis set, functional, solvent
effect, and spin orbit effect",
journal = j-IJQC,
volume = "112",
number = "6",
pages = "1642--1653",
day = "15",
month = mar,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22984",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Feb 4 12:42:12 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 Jul 2011",
}
@Article{Song:2012:TSI,
author = "Jian-Chao Song and Hui-Ling Liu and Zhong-Jun Zhou and
Xu-Ri Huang",
title = "Theoretical study on the ion--molecule reaction of
{NH$^+$} with {CH$_2$ O}",
journal = j-IJQC,
volume = "112",
number = "6",
pages = "1654--1666",
day = "15",
month = mar,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23044",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Feb 4 12:42:12 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 Jul 2011",
}
@Article{Ravi:2012:DSS,
author = "P. Ravi and Girish M. Gore and Arun K. Sikder and
Surya P. Tewari",
title = "A {DFT} study on the structure-property relationship
of aminonitropyrazole-2-oxides",
journal = j-IJQC,
volume = "112",
number = "6",
pages = "1667--1677",
day = "15",
month = mar,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23150",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Feb 4 12:42:12 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Jun 2011",
}
@Article{DosSantosGrasel:2012:AAN,
author = "F{\'a}bio {Dos Santos Grasel} and Tiago Char{\~a}o {De
Oliveira} and Luiz Antonio Mazzini Fontoura and Italo
Jos{\'e} {Da Cruz Rigotti} and Paulo Augusto Netz",
title = "{$N$}-arylamides and {$N$}-arylcarbamates {N\bond{}CO}
internal rotation barrier study by molecular modeling",
journal = j-IJQC,
volume = "112",
number = "6",
pages = "1678--1687",
day = "15",
month = mar,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23151",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Feb 4 12:42:12 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Jun 2011",
}
@Article{He:2012:TTE,
author = "Xin He and Jiaheng Zhang and Haixiang Gao",
title = "Theoretical thermochemistry: {Enthalpies} of formation
of a set of nitrogen-containing compounds",
journal = j-IJQC,
volume = "112",
number = "6",
pages = "1688--1700",
day = "15",
month = mar,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23163",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Feb 4 12:42:12 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 Jul 2011",
}
@Article{Lundberg:2012:DEH,
author = "Marcus Lundberg and Yoshio Nishimoto and Stephan
Irle",
title = "Delocalization errors in a hubbard-like model:
{Consequences} for density-functional tight-binding
calculations of molecular systems",
journal = j-IJQC,
volume = "112",
number = "6",
pages = "1701--1711",
day = "15",
month = mar,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23178",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Feb 4 12:42:12 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Jul 2011",
}
@Article{Loos:2012:LOB,
author = "Pierre-Fran{\c{c}}ois Loos and Peter M. W. Gill",
title = "Leading-order behavior of the correlation energy in
the uniform electron gas",
journal = j-IJQC,
volume = "112",
number = "6",
pages = "1712--1716",
day = "15",
month = mar,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23155",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Feb 4 12:42:12 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 Jun 2011",
}
@Article{Song:2012:DIB,
author = "Wei Song and Wen-Cai Lu and Qing-Jun Zang and C. Z.
Wang and K. M. Ho",
title = "Double icosahedron-based motif of {Ni$_n$} ($n =
20$--$30$)",
journal = j-IJQC,
volume = "112",
number = "6",
pages = "1717--1724",
day = "15",
month = mar,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23161",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Feb 4 12:42:12 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 Jul 2011",
}
@Article{Iyakutti:2012:WCQ,
author = "Kombiah Iyakutti and Velappa Jayaraman Surya and
Ratnavelu Rajeswarapalanichamy and Yoshiyuki Kawazoe",
title = "{Wigner} crystallization of quadratically dispersing
electrons in graphene",
journal = j-IJQC,
volume = "112",
number = "6",
pages = "1725--1736",
day = "15",
month = mar,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23172",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Feb 4 12:42:12 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 Jul 2011",
}
@Article{Cristea:2012:CSD,
author = "M. Cristea and E. C. Niculescu",
title = "Off-center shallow donors in a spherical {Si} quantum
dot with dielectric border",
journal = j-IJQC,
volume = "112",
number = "6",
pages = "1737--1745",
day = "15",
month = mar,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23179",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Feb 4 12:42:12 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Jul 2011",
}
@Article{Huang:2012:NGR,
author = "Yujuan Huang and Tianming Wang",
title = "New graphical representation of a {DNA} sequence based
on the ordered dinucleotides and its application to
sequence analysis",
journal = j-IJQC,
volume = "112",
number = "6",
pages = "1746--1757",
day = "15",
month = mar,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23157",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Feb 4 12:42:12 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 Jul 2011",
}
@Article{Teillet-Billy:2012:EIA,
author = "D. Teillet-Billy and N. Rougeau and V. V. Ivanovskaya
and V. Sidis",
title = "Erratum: {Interaction of Atoms With Graphenic-Type
Surfaces for the Chemistry of the Interstellar Medium:
New Properties of H Dimers on the Surface}",
journal = j-IJQC,
volume = "112",
number = "6",
pages = "1758--1758",
day = "15",
month = mar,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23009",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Feb 4 12:42:12 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
note = "See \cite{Teillet-Billy:2010:IAG}.",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "31 May 2011",
}
@Article{Persson:2012:I,
author = "Petter Persson and Tore Brinck and Roland Lindh",
title = "Introduction",
journal = j-IJQC,
volume = "112",
number = "7",
pages = "1759--1759",
day = "5",
month = apr,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23248",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 10:33:48 MDT 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Nov 2011",
}
@Article{Anonymous:2012:LP,
author = "Anonymous",
title = "List of Participants",
journal = j-IJQC,
volume = "112",
number = "7",
pages = "1760--1767",
day = "5",
month = apr,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23257",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 10:33:48 MDT 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 Nov 2011",
}
@Article{Genheden:2012:TCD,
author = "Samuel Genheden and P{\"a}r S{\"o}derhjelm and Ulf
Ryde",
title = "Transferability of conformational dependent charges
from protein simulations",
journal = j-IJQC,
volume = "112",
number = "7",
pages = "1768--1785",
day = "5",
month = apr,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22967",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 10:33:48 MDT 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Mar 2011",
}
@Article{Kretschmer:2012:RHB,
author = "Robert Kretschmer and Daniel Kinzel and Leticia
Gonz{\'a}lez",
title = "The role of hydrogen bonds in protein--ligand
interactions. {DFT} calculations in
1,3-dihydrobenzimidazole-2 thione derivatives with
glycinamide as model {HIV RT} inhibitors",
journal = j-IJQC,
volume = "112",
number = "7",
pages = "1786--1795",
day = "5",
month = apr,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23001",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 10:33:48 MDT 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Feb 2011",
}
@Article{Kula:2012:TSE,
author = "Mathias Kula and Lars Ojam{\"a}e",
title = "A theoretical study of the electronic structure of
{GaN} nanorods",
journal = j-IJQC,
volume = "112",
number = "7",
pages = "1796--1802",
day = "5",
month = apr,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23010",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 10:33:48 MDT 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 May 2011",
}
@Article{Alvarez-Falcon:2012:DMC,
author = "Leny {\'A}lvarez-Falc{\'o}n and Luis Vicente",
title = "Dynamic {Monte Carlo} simulations of {NO}
decomposition on {Pt(100)}: {Temperature}-programmed
desorption spectra",
journal = j-IJQC,
volume = "112",
number = "7",
pages = "1803--1809",
day = "5",
month = apr,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23056",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 10:33:48 MDT 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Apr 2011",
}
@Article{Costantini:2012:MDS,
author = "Alessandro Costantini and Margarita Albert{\'\i} and
Fernando Pirani and Antonio Lagan{\`a}",
title = "A molecular dynamics study of sodium dodecyl
sulfate-methane system in water using the improved
{Lennard Jones} formulation",
journal = j-IJQC,
volume = "112",
number = "7",
pages = "1810--1817",
day = "5",
month = apr,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23060",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 10:33:48 MDT 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 Apr 2011",
}
@Article{Rampino:2012:BOU,
author = "S. Rampino and A. Lagan{\`a}",
title = "Bond order uniform grids for quantum reactive
scattering",
journal = j-IJQC,
volume = "112",
number = "7",
pages = "1818--1828",
day = "5",
month = apr,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23058",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 10:33:48 MDT 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 Apr 2011",
}
@Article{Larsson:2012:MTI,
author = "Sven Larsson",
title = "Microscopic theory for insulator to metal transition
in cuprates",
journal = j-IJQC,
volume = "112",
number = "7",
pages = "1829--1837",
day = "5",
month = apr,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23207",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 10:33:48 MDT 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Jul 2011",
}
@Article{Butchosa:2012:CDE,
author = "C. Butchosa and S. Simon and A. A. Voityuk",
title = "Conformational dependence of the electronic coupling
in guanine--tryptophan complexes: {A DFT} study",
journal = j-IJQC,
volume = "112",
number = "7",
pages = "1838--1843",
day = "5",
month = apr,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23077",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 10:33:48 MDT 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Apr 2011",
}
@Article{Magliano:2012:MDS,
author = "A. Magliano and M. Anselmi and A. {Di Nola}",
title = "Molecular dynamics study of aggregation of
amyloidogenic peptides in explicit water",
journal = j-IJQC,
volume = "112",
number = "7",
pages = "1844--1851",
day = "5",
month = apr,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23098",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 10:33:48 MDT 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 May 2011",
}
@Article{Lenz:2012:CSC,
author = "Annika Lenz and Anna Pohl and Lars Ojam{\"a}e and
Petter Persson",
title = "Computational study of the catalytic effect of
platinum on the decomposition of {DNT}",
journal = j-IJQC,
volume = "112",
number = "7",
pages = "1852--1858",
day = "5",
month = apr,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23164",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 10:33:48 MDT 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 Jun 2011",
}
@Article{Scheiner:2012:I,
author = "Steve Scheiner",
title = "Introduction",
journal = j-IJQC,
volume = "112",
number = "8",
pages = "1859--1859",
day = "15",
month = apr,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23240",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 10:33:48 MDT 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Aug 2011",
}
@Article{Anonymous:2012:LCb,
author = "Anonymous",
title = "List of contributors",
journal = j-IJQC,
volume = "112",
number = "8",
pages = "1860--1861",
day = "15",
month = apr,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23241",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 10:33:48 MDT 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Aug 2011",
}
@Article{OReilly:2012:HCH,
author = "Robert J. O'Reilly and Amir Karton and Leo Radom",
title = "{NH} and {NCl} homolytic bond dissociation energies
and radical stabilization energies: an assessment of
theoretical procedures through comparison with
benchmark-quality {W2w} data",
journal = j-IJQC,
volume = "112",
number = "8",
pages = "1862--1878",
day = "15",
month = apr,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23210",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 10:33:48 MDT 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Aug 2011",
}
@Article{Scheiner:2012:EDM,
author = "Steve Scheiner",
title = "Evaluation of {DFT} methods to study reactions of
benzene with {OH} radical",
journal = j-IJQC,
volume = "112",
number = "8",
pages = "1879--1886",
day = "15",
month = apr,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23089",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 10:33:48 MDT 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Apr 2011",
}
@Article{Monge-Palacios:2012:APE,
author = "M. Monge-Palacios and C. Rangel and J. C. Corchado and
J. Espinosa-Garc{\'i}a",
title = "Analytical potential energy surface for the reaction
with intermediate complexes {NH$_3$ $+$ Cl
$\rightarrow$ NH$_2$ $+$ HCl}: {Application} to the
kinetics study",
journal = j-IJQC,
volume = "112",
number = "8",
pages = "1887--1903",
day = "15",
month = apr,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23165",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 10:33:48 MDT 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Jun 2011",
}
@Article{Lesar:2012:PCR,
author = "Antonija Lesar",
title = "Product channels in the reaction of the {CH$_3$ SO}
radical with {NO$_2$}: {DFT} and ab initio studies",
journal = j-IJQC,
volume = "112",
number = "8",
pages = "1904--1912",
day = "15",
month = apr,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23154",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 10:33:48 MDT 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "31 May 2011",
}
@Article{Kim:2012:TSR,
author = "Joonghan Kim and Hyotcherl Ihee",
title = "Theoretical study on the reaction of butadiynyl
radical {(C$_4$H)} with ethylene {(C$_2$H$_4$)} to form
{C$_6$H$_4$} and {H}",
journal = j-IJQC,
volume = "112",
number = "8",
pages = "1913--1925",
day = "15",
month = apr,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23147",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 10:33:48 MDT 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "31 May 2011",
}
@Article{Long:2012:TSI,
author = "Bo Long and Zheng-Wen Long and Yi-Bo Wang and Wei-Jun
Zhang and Chao-Yun Long and Shui-Jie Qin",
title = "Theoretical study on {HO$_2$}-initiated atmospheric
oxidation of halogenated carbonyls",
journal = j-IJQC,
volume = "112",
number = "8",
pages = "1926--1935",
day = "15",
month = apr,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23189",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 10:33:48 MDT 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 Jul 2011",
}
@Article{Burrell:2012:CSH,
author = "Emily Burrell and Jared C. Clark and Mathew Snow and
Heidi Dumais and Seong-cheol Lee and Brad J. Nielson
and Derek Osborne and Lucia Salamanca-cardona and Logan
Zemp and Ryan S. Dabell and Jaron C. Hansen",
title = "Computational study of hexanal peroxy radical--water
complexes",
journal = j-IJQC,
volume = "112",
number = "8",
pages = "1936--1944",
day = "15",
month = apr,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23220",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 10:33:48 MDT 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Aug 2011",
}
@Article{Jin:2012:TKA,
author = "Fei Jin and Rubik Asatryan and Joseph W. Bozzelli",
title = "Thermodynamic and kinetic analysis on the reaction of
dimethyl sulfide radical with oxygen",
journal = j-IJQC,
volume = "112",
number = "8",
pages = "1945--1958",
day = "15",
month = apr,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23171",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 10:33:48 MDT 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Aug 2011",
}
@Article{Lories:2012:IDR,
author = "Xavier Lories and Jacques Vandooren and Daniel
Peeters",
title = "Isomerization of dehydrofulvene radicals to the phenyl
radical, and application to the growth of polycyclic
aromatic hydrocarbons",
journal = j-IJQC,
volume = "112",
number = "8",
pages = "1959--1967",
day = "15",
month = apr,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23142",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 10:33:48 MDT 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 May 2011",
}
@Article{Murakami:2012:DFS,
author = "Yoshinori Murakami and Tatsuo Oguchi and Kohtaro
Hashimoto and Akihiro Nakamura and Yasuyuki Sakai and
Hiromitsu Ando",
title = "Density functional study of the phenylethyl $+$
{O$_2$} reaction: {Kinetic} analysis for the
low-temperature autoignition of ethylbenzenes",
journal = j-IJQC,
volume = "112",
number = "8",
pages = "1968--1983",
day = "15",
month = apr,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23198",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 10:33:48 MDT 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Nov 2011",
}
@Article{Garifzianova:2012:TSF,
author = "Guzel G. Garifzianova and Grigorii M. Khrapkovskii",
title = "Theoretical study of the fragmentation and
isomerization of ethyltoluene radical cations",
journal = j-IJQC,
volume = "112",
number = "8",
pages = "1984--1989",
day = "15",
month = apr,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23234",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 10:33:48 MDT 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Nov 2011",
}
@Article{Szaleniec:2012:QCM,
author = "Maciej Szaleniec and Aleksander Salwi{\'n}ski and
Tomasz Borowski and Johann Heider and Ma{\l}gorzata
Witko",
title = "Quantum chemical modeling studies of ethylbenzene
dehydrogenase activity",
journal = j-IJQC,
volume = "112",
number = "8",
pages = "1990--1999",
day = "15",
month = apr,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23143",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 10:33:48 MDT 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "31 May 2011",
}
@Article{Yadav:2012:QTS,
author = "Amarjeet Yadav and P. C. Mishra",
title = "Quantum theoretical study of mechanism of the reaction
between guanine radical cation and carbonate radical
anion: {Formation} of 8-oxoguanine",
journal = j-IJQC,
volume = "112",
number = "8",
pages = "2000--2008",
day = "15",
month = apr,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23156",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 10:33:48 MDT 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 May 2011",
}
@Article{Markovic:2012:SRB,
author = "Zoran S. Markovi{\'c} and Svetlana Markovi{\'c} and
Jasmina M. Dimitri{\'c} Markovi{\'c} and Dejan
Milenkovi{\'c}",
title = "Structure and reactivity of baicalein radical cation",
journal = j-IJQC,
volume = "112",
number = "8",
pages = "2009--2017",
day = "15",
month = apr,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23175",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 10:33:48 MDT 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Jul 2011",
}
@Article{Dumont:2012:OEA,
author = "{\'E}lise Dumont",
title = "One-electron addition on short-loop selenylsulfide and
diselenide-linked biomolecules: {From}
diethyldichalcogens to {Grx3}-like selenopeptides",
journal = j-IJQC,
volume = "112",
number = "8",
pages = "2018--2029",
day = "15",
month = apr,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23233",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 10:33:48 MDT 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Aug 2011",
}
@Article{Adamo:2012:P,
author = "Carlo Adamo and Vincenzo Barone and Gilberte
Chambaud",
title = "Preface",
journal = j-IJQC,
volume = "112",
number = "9",
pages = "2031--2031",
day = "5",
month = may,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23260",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 10:33:49 MDT 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Feb 2012",
}
@Article{Dhouib:2012:DIC,
author = "A. Dhouib and M. Abderrabba and K. Essalah and V.
Brites and M. Hochlaf",
title = "{DFT} and {Ab Initio} calculations of spectroscopic
properties of tetramethyltin and of its cation",
journal = j-IJQC,
volume = "112",
number = "9",
pages = "2032--2042",
day = "5",
month = may,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23011",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 10:33:49 MDT 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Mar 2011",
}
@Article{Jacquemin:2012:SPM,
author = "Denis Jacquemin",
title = "Spectroscopic properties of mono- and
bis-azopyrroles",
journal = j-IJQC,
volume = "112",
number = "9",
pages = "2043--2050",
day = "5",
month = may,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23019",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 10:33:49 MDT 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Mar 2011",
}
@Article{Brites:2012:CFI,
author = "Vincent Brites and C{\'e}line L{\'e}onard",
title = "{CCSD(T)-F12} investigations on {HBNH} and its
isotopologues",
journal = j-IJQC,
volume = "112",
number = "9",
pages = "2051--2061",
day = "5",
month = may,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23061",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 10:33:49 MDT 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 Apr 2011",
}
@Article{LeBahers:2012:PAG,
author = "Tangui {Le Bahers} and Thierry Pauport{\'e} and
Fabrice Odobel and Fr{\'e}d{\'e}ric Labat and Ilaria
Ciofini",
title = "Promising anchoring groups for {ZnO}-based hybrid
materials: a periodic density functional theory
investigation",
journal = j-IJQC,
volume = "112",
number = "9",
pages = "2062--2071",
day = "5",
month = may,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23134",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 10:33:49 MDT 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 May 2011",
}
@Article{Preat:2012:PBD,
author = "Julien Preat and Catherine Michaux and Jean-Marie
Andr{\'e} and Eric A. Perp{\`e}te",
title = "Pyrrolidine-based dye-sensitized solar cells: a
time-dependent density functional theory investigation
of the excited state electronic properties",
journal = j-IJQC,
volume = "112",
number = "9",
pages = "2072--2084",
day = "5",
month = may,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23153",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 10:33:49 MDT 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 Jul 2011",
}
@Article{Brahim:2012:SOA,
author = "Houari Brahim and Chantal Daniel and Ali Rahmouni",
title = "Spin--orbit absorption spectroscopy of transition
metal hydrides: {A TD--DFT} and {MS-CASPT2} study of
{HM(CO)$_5$ (M $=$ Mn, Re)}",
journal = j-IJQC,
volume = "112",
number = "9",
pages = "2085--2097",
day = "5",
month = may,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23219",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 10:33:49 MDT 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 Nov 2011",
}
@Article{Noel:2012:ESD,
author = "Y. No{\"e}l and M. {De La Pierre} and L. Maschio and
M. R{\'e}rat and C. M. Zicovich-Wilson and R. Dovesi",
title = "Electronic structure, dielectric properties and
infrared vibrational spectrum of fayalite: an ab
initio simulation with an all-electron {Gaussian} basis
set and the {B3LYP} functional",
journal = j-IJQC,
volume = "112",
number = "9",
pages = "2098--2108",
day = "5",
month = may,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23195",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 10:33:49 MDT 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 Aug 2011",
}
@Article{Marino:2012:SBP,
author = "Tiziana Marino and Matej Pavelka and Marirosa Toscano
and Nino Russo",
title = "Structural and binding properties of metal ion
chelators relevant to {Alzheimer}'s disease. {A}
theoretical investigation",
journal = j-IJQC,
volume = "112",
number = "9",
pages = "2109--2114",
day = "5",
month = may,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23185",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 10:33:49 MDT 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Aug 2011",
}
@Article{Karamanis:2012:IDM,
author = "Panaghiotis Karamanis",
title = "The {Importance} of the {DFT} method on the
computation of the second hyperpolarizability of
semiconductor clusters of increasing size: a critical
analysis on prolate aluminum phosphide clusters",
journal = j-IJQC,
volume = "112",
number = "9",
pages = "2115--2125",
day = "5",
month = may,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23184",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 10:33:49 MDT 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Jul 2011",
}
@Article{Corral:2012:ISC,
author = "In{\'e}s Corral and Al Mokhtar Lamsabhi and Otilia
M{\'o} and Manuel Y{\'a}{\~n}ez",
title = "Infrared spectra of charge-solvated versus salt-bridge
conformations of glycine-, serine-, and
cysteine-{Ca$^{2+}$} complexes",
journal = j-IJQC,
volume = "112",
number = "9",
pages = "2126--2134",
day = "5",
month = may,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23169",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 10:33:49 MDT 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Jun 2011",
}
@Article{Jacquemin:2012:BSF,
author = "Denis Jacquemin and Carlo Adamo",
title = "Basis set and functional effects on excited-state
properties: {Three} bicyclic chromogens as working
examples",
journal = j-IJQC,
volume = "112",
number = "9",
pages = "2135--2141",
day = "5",
month = may,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23208",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 10:33:49 MDT 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Feb 2012",
}
@Article{Correa:2012:EAC,
author = "Jos{\'e} V. Correa and Pablo Jaque and Paul Geerlings
and Alejandro Toro-Labb{\'e}",
title = "Electronic activity in chelotropic and cycloaddition
reactions",
journal = j-IJQC,
volume = "112",
number = "9",
pages = "2142--2153",
day = "5",
month = may,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23192",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 10:33:49 MDT 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Mar 2012",
}
@Article{Ayadi:2012:TSP,
author = "Sameh Ayadi and Pierre Mignon and Manef Abderrabba and
Henry Chermette",
title = "Theoretical study of the polymerization of
$p$-tert-butyl-anisol",
journal = j-IJQC,
volume = "112",
number = "9",
pages = "2154--2159",
day = "5",
month = may,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23162",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 10:33:49 MDT 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 Jun 2011",
}
@Article{Ferrabone:2012:VCS,
author = "Matteo Ferrabone and Bernard Kirtman and Valentina
Lacivita and Michel R{\'e}rat and Roberto Orlando and
Roberto Dovesi",
title = "Vibrational contribution to static and dynamic
(hyper)polarizabilities of zigzag {BN} nanotubes
calculated by the finite field nuclear relaxation
method",
journal = j-IJQC,
volume = "112",
number = "9",
pages = "2160--2170",
day = "5",
month = may,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23160",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 10:33:49 MDT 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 Jul 2011",
}
@Article{Amzallag:2012:IEE,
author = "E. Amzallag and D. Ehinon and H. Martinez and M.
R{\'e}rat and I. Baraille",
title = "Ab initio electron energy-loss spectra and
depolarization effects: {Application} to carbon
nanotubes",
journal = j-IJQC,
volume = "112",
number = "9",
pages = "2171--2184",
day = "5",
month = may,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23205",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 10:33:49 MDT 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 Nov 2011",
}
@Article{Barone:2012:TAC,
author = "Vincenzo Barone and Ma{\l}gorzata Biczysko and Julien
Bloino and Monika Borkowska-Panek and Ivan Carnimeo and
Pawel Panek",
title = "Toward anharmonic computations of vibrational spectra
for large molecular systems",
journal = j-IJQC,
volume = "112",
number = "9",
pages = "2185--2200",
day = "5",
month = may,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23224",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 10:33:49 MDT 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Aug 2011",
}
@Article{Cassam-Chenai:2012:IER,
author = "P. Cassam-Chena{\"\i} and Y. Bouret and M. Rey and S.
A. Tashkun and A. V. Nikitin and Vl. G. Tyuterev",
title = "Ab initio effective rotational {Hamiltonians}: a
comparative study",
journal = j-IJQC,
volume = "112",
number = "9",
pages = "2201--2220",
day = "5",
month = may,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23183",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 10:33:49 MDT 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 Jul 2011",
}
@Article{Carbonniere:2012:VAB,
author = "Philippe Carbonniere and Sandrine Thicoipe and
Thibault Very and Xavier Assfeld",
title = "Vibrational analysis beyond the harmonicity from {Ab}
initio molecular dynamics: {Case} of cytosine in its
anhydrous and aqueous forms",
journal = j-IJQC,
volume = "112",
number = "9",
pages = "2221--2230",
day = "5",
month = may,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23194",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 10:33:49 MDT 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Feb 2012",
}
@Article{Maroulis:2012:QPC,
author = "George Maroulis",
title = "Quantifying the performance of conventional {DFT}
methods on a class of difficult problems: {The}
interaction (hyper)polarizability of two water
molecules as a test case",
journal = j-IJQC,
volume = "112",
number = "9",
pages = "2231--2241",
day = "5",
month = may,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23186",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 10:33:49 MDT 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Jul 2011",
}
@Article{Liang:2012:VRR,
author = "C. Liang and J. W. Luo and R. F. Li and N. H. Tu",
title = "A visual representation for {RNA} secondary structure
and its application",
journal = j-IJQC,
volume = "112",
number = "10",
pages = "2243--2255",
day = "15",
month = may,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23188",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 10:33:49 MDT 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Aug 2011",
}
@Article{Brouder:2012:RSP,
author = "Christian Brouder and G{\'e}rard H. E. Duchamp and
Fr{\'e}d{\'e}ric Patras and G{\'a}bor Z. T{\'o}th",
title = "The {Rayleigh--Schr{\"o}dinger} perturbation series of
quasi-degenerate systems",
journal = j-IJQC,
volume = "112",
number = "10",
pages = "2256--2266",
day = "15",
month = may,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23201",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 10:33:49 MDT 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Sep 2011",
}
@Article{Pogliani:2012:MPA,
author = "Lionello Pogliani",
title = "Modeling of properties of amino acids with random,
semirandom, and molecular connectivity descriptors",
journal = j-IJQC,
volume = "112",
number = "10",
pages = "2267--2274",
day = "15",
month = may,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23202",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 10:33:49 MDT 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Jul 2011",
}
@Article{Ghalami-Choobar:2012:TCP,
author = "Bahram Ghalami-Choobar and Hamid Dezhampanah and Paria
Nikparsa and Ali Ghiami-Shomami",
title = "Theoretical calculation of the {pK$_a$} values of some
drugs in aqueous solution",
journal = j-IJQC,
volume = "112",
number = "10",
pages = "2275--2280",
day = "15",
month = may,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23211",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 10:33:49 MDT 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Aug 2011",
}
@Article{Brzyska:2012:CCD,
author = "Agnieszka Brzyska and Micha{\l} Jaszu{\'n}ski",
title = "Coupled cluster and {DFT} calculations of {$^{14}N$}
nuclear quadrupole coupling constants",
journal = j-IJQC,
volume = "112",
number = "10",
pages = "2281--2286",
day = "15",
month = may,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23180",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 10:33:49 MDT 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Aug 2011",
}
@Article{Nazari:2012:APF,
author = "Fariba Nazari and Narjes Ansari",
title = "Adsorption of polyfunctional 5-fluorouracil and
2,4-dithio-5-fluorouracil on {Au(111)} surface:
{Structure}, energy, and electronic transmission",
journal = j-IJQC,
volume = "112",
number = "10",
pages = "2287--2293",
day = "15",
month = may,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23214",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 10:33:49 MDT 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Aug 2011",
}
@Article{Chemouri:2012:DFT,
author = "Hafida Chemouri and Sidi Mohamed Mekelleche",
title = "Density functional theory study of the regio- and
stereoselectivity of {Diels--Alder} reactions of
5-{Aryl}-2-pyrones",
journal = j-IJQC,
volume = "112",
number = "10",
pages = "2294--2300",
day = "15",
month = may,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23232",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 10:33:49 MDT 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 Oct 2011",
}
@Article{Cooper:2012:CSC,
author = "W. Grant Cooper",
title = "Coherent states as consequences of keto-amino
$\rightarrow$ enol-imine hydrogen bond arrangements
driven by quantum uncertainty limits on amino {DNA}
protons",
journal = j-IJQC,
volume = "112",
number = "10",
pages = "2301--2323",
day = "15",
month = may,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22834",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 10:33:49 MDT 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Mar 2012",
}
@Article{deOliveira:2012:TSD,
author = "Daniel Augusto Barra de Oliveira and Mar{\c{c}}al de
Oliveira Neto and Jo{\~a}o B. L. Martins",
title = "Theoretical study of disubstituted pyrrolopyrimidines
as focal adhesion kinase inhibitors",
journal = j-IJQC,
volume = "112",
number = "10",
pages = "2324--2329",
day = "15",
month = may,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23181",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 10:33:49 MDT 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Aug 2011",
}
@Article{Li:2012:TUS,
author = "Yushuang Li and Yufang Qin and Xiaoqi Zheng and Yu
Zhang",
title = "Three-unit semicircles curve: a compact {$3$D}
graphical representation of {DNA} sequences based on
classifications of nucleotides",
journal = j-IJQC,
volume = "112",
number = "10",
pages = "2330--2335",
day = "15",
month = may,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23187",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 10:33:49 MDT 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Jul 2011",
}
@Article{Sun:2012:CIW,
author = "Chang-Liang Sun and Chang-Sheng Wang",
title = "Cooperative influence of water binding to peptides by
{NH \dottedbond OH$_2$} and {C O \dottedbond HOH}
hydrogen bonds: {Study} by {Ab Initio} calculations",
journal = j-IJQC,
volume = "112",
number = "10",
pages = "2336--2341",
day = "15",
month = may,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23215",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 10:33:49 MDT 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Aug 2011",
}
@Article{Balaban:2012:ERS,
author = "Alexandru T. Balaban and Milan Randi{\'c}",
title = "Erratum: {Ring} signatures for benzenoids with up to
seven rings, {Part} 2: {Pericondensed} systems",
journal = j-IJQC,
volume = "112",
number = "10",
pages = "2342--2342",
day = "15",
month = may,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22989",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 10:33:49 MDT 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
note = "See \cite{Balaban:2008:RSB}.",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Nov 2010",
}
@Article{Song:2012:WTQ,
author = "Jun Song and Hong-Yi Fan and Hong-Chun Yuan",
title = "Wavelet transform of quantum chemical states",
journal = j-IJQC,
volume = "112",
number = "11",
pages = "2343--2347",
day = "5",
month = jun,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22618",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri May 18 11:51:50 MDT 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Dec 2011",
}
@Article{Gogtas:2012:RWP,
author = "Fahrettin Gogtas and Ezman Karabulut and Tomokazu
Tanaka and Toshiyuki Takayanagi and Rukiye Tutuk",
title = "Real wave packet and flux analysis studies of the {H
$+$ F$_2$ $\rightarrow$ HF $+$ F} reaction",
journal = j-IJQC,
volume = "112",
number = "11",
pages = "2348--2354",
day = "5",
month = jun,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23213",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri May 18 11:51:50 MDT 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Aug 2011",
}
@Article{Nalewajski:2012:DTS,
author = "Roman F. Nalewajski",
title = "Direct (through-space) and indirect (through-bridge)
components of the chemical bond multiplicities",
journal = j-IJQC,
volume = "112",
number = "11",
pages = "2355--2370",
day = "5",
month = jun,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23217",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri May 18 11:51:50 MDT 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 Sep 2011",
}
@Article{Khan:2012:RBA,
author = "Ahmad Khalid Raza Khan and Suhail Ahmad Khan and Sunil
Mishra and Tajuddin Khan and Mohiuddin Ansari and
Badshah Hasan Khan",
title = "Receptor binding affinity based comparative {QSAR}
study of testosterone derivatives",
journal = j-IJQC,
volume = "112",
number = "11",
pages = "2371--2377",
day = "5",
month = jun,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23229",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri May 18 11:51:50 MDT 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 Oct 2011",
}
@Article{Raissi:2012:SER,
author = "Heidar Raissi and Mehdi Yoosefian",
title = "Substituent effect on the reaction mechanism of proton
transfer in formamide",
journal = j-IJQC,
volume = "112",
number = "11",
pages = "2378--2381",
day = "5",
month = jun,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23235",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri May 18 11:51:50 MDT 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 Oct 2011",
}
@Article{Saavedra:2012:MCI,
author = "Edgardo J. Saavedra and Sebastian A. Andujar and
Fernando D. Suvire and Miguel A. Zamora and Monica L.
Freile and Ricardo D. Enriz",
title = "Multistep conformational interconversion mechanism of
cyclododecane. {A} simple and fast analysis using
potential energy curves",
journal = j-IJQC,
volume = "112",
number = "11",
pages = "2382--2391",
day = "5",
month = jun,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23239",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri May 18 11:51:50 MDT 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 Oct 2011",
}
@Article{Tanak:2012:DFC,
author = "Hasan Tanak",
title = "Density functional computational studies on
{2-[(2,4-Dimethylphenyl)iminomethyl]-3,5-dimethoxyphenol}",
journal = j-IJQC,
volume = "112",
number = "11",
pages = "2392--2402",
day = "5",
month = jun,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23206",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri May 18 11:51:50 MDT 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 Aug 2011",
}
@Article{Ghanmi:2012:TSL,
author = "C. Ghanmi and M. Farjallah and H. Berriche",
title = "Theoretical study of low-lying electronic states of
the {LiRb$^+$} molecular ion: {Structure}, spectroscopy
and transition dipole moments",
journal = j-IJQC,
volume = "112",
number = "11",
pages = "2403--2410",
day = "5",
month = jun,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23225",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri May 18 11:51:50 MDT 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Oct 2011",
}
@Article{Turbiner:2012:CCS,
author = "A. V. Turbiner and H. Medel Cobaxin",
title = "Critical charges of simple {Coulomb} molecular
systems: {One}-two electron case",
journal = j-IJQC,
volume = "112",
number = "11",
pages = "2411--2421",
day = "5",
month = jun,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23226",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri May 18 11:51:50 MDT 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Nov 2011",
}
@Article{Su:2012:TSG,
author = "Yan Su and Li-Hua Kang",
title = "Theoretical studies of ground and excited electronic
states in a series of heteroleptic iridium complexes
using density functional theory",
journal = j-IJQC,
volume = "112",
number = "11",
pages = "2422--2428",
day = "5",
month = jun,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23262",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri May 18 11:51:50 MDT 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Dec 2011",
}
@Article{Li:2012:CIB,
author = "Qingzhong Li and Hui Li and Jianhui Gong and Wenzuo Li
and Jianbo Cheng",
title = "Competitive interaction between halogen and hydrogen
bonds in {NH$_2$Br\bond HOX (X $=$ F, Cl, and Br)}
complex",
journal = j-IJQC,
volume = "112",
number = "11",
pages = "2429--2434",
day = "5",
month = jun,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23243",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri May 18 11:51:50 MDT 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 Oct 2011",
}
@Article{Rudbeck:2012:BSD,
author = "Maria Rudbeck",
title = "Basis set dependence of phosphate frequencies in
density functional theory calculations",
journal = j-IJQC,
volume = "112",
number = "11",
pages = "2435--2439",
day = "5",
month = jun,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23182",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri May 18 11:51:50 MDT 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Oct 2011",
}
@Article{Taylor:2012:BR,
author = "Charles A. Taylor",
title = "Book Review",
journal = j-IJQC,
volume = "112",
number = "11",
pages = "2440--2440",
day = "5",
month = jun,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22669",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri May 18 11:51:50 MDT 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Dec 2011",
}
@Article{Palma:2012:TDS,
author = "A. Palma and M. Villa and L. Sandoval",
title = "On the time-dependent solutions of the
{Schr{\"o}dinger}'s equation. {II}. {The} one-mode
field perturbed harmonic oscillator",
journal = j-IJQC,
volume = "112",
number = "12",
pages = "2441--2443",
day = "15",
month = jun,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23253",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri May 18 11:51:51 MDT 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 Oct 2011",
}
@Article{Voronkov:2012:NPA,
author = "E. Voronkov and V. Rossikhin and S. Okovytyy and A.
Shatckih and V. Bolshakov and J. Leszczynski",
title = "Novel physically adapted {STO\#\#-3G} basis sets.
{Efficiency} for prediction of second-order electric
and magnetic properties of aromatic hydrocarbons",
journal = j-IJQC,
volume = "112",
number = "12",
pages = "2444--2449",
day = "15",
month = jun,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23256",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri May 18 11:51:51 MDT 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Sep 2011",
}
@Article{Shojaie:2012:VMA,
author = "Fahimeh Shojaie and Maryam Dehestani",
title = "Vibrational mode analysis for the multichannel
reaction of {CH$_3$Cl $+$ OH}",
journal = j-IJQC,
volume = "112",
number = "12",
pages = "2450--2455",
day = "15",
month = jun,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23265",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri May 18 11:51:51 MDT 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Dec 2011",
}
@Article{Randic:2012:ECL,
author = "Milan Randi{\'c} and Damir Vuki{\v{c}}evi{\'c} and
Marjana Novi{\v{c}} and Dejan Plav{\v{s}}i{\'c}",
title = "$\pi$-Electron currents in larger fully aromatic
benzenoids",
journal = j-IJQC,
volume = "112",
number = "12",
pages = "2456--2462",
day = "15",
month = jun,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23266",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri May 18 11:51:51 MDT 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Dec 2011",
}
@Article{Kar:2012:ESQ,
author = "Susmita Kar and S. P. Bhattacharyya",
title = "Exploring sequential quantum adiabatic switching
across supersymmetric partners for finding the
eigenstates of a system",
journal = j-IJQC,
volume = "112",
number = "12",
pages = "2463--2474",
day = "15",
month = jun,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23267",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri May 18 11:51:51 MDT 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Dec 2011",
}
@Article{Xiong:2012:TII,
author = "Yan Xiong and Shuting Zhang and Xuege Ling and Xu
Zhang and Jinyue Wang",
title = "Theoretical investigation on identical anionic
halide-exchange {SN$_2$} reaction processes on
{N}-haloammonium cation {NH$_3$X $+$ (X = F, Cl, Br,
and I)}",
journal = j-IJQC,
volume = "112",
number = "12",
pages = "2475--2481",
day = "15",
month = jun,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23268",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri May 18 11:51:51 MDT 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Dec 2011",
}
@Article{Huang-Fu:2012:ESM,
author = "Guo-Qing Huang-Fu and Min-Cang Zhang",
title = "Exact solution of the modified {P{\"o}schl--Teller}
potential in the tridiagonal representation",
journal = j-IJQC,
volume = "112",
number = "12",
pages = "2482--2485",
day = "15",
month = jun,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23276",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri May 18 11:51:51 MDT 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Dec 2011",
}
@Article{Micera:2012:EFB,
author = "Giovanni Micera and Eugenio Garribba",
title = "The effect of the functional, basis set, and solvent
in the simulation of the geometry and spectroscopic
properties of {VIVO$^{2+}$} complexes. chemical and
biological applications",
journal = j-IJQC,
volume = "112",
number = "12",
pages = "2486--2498",
day = "15",
month = jun,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23237",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri May 18 11:51:51 MDT 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Sep 2011",
}
@Article{Li:2012:TPH,
author = "Wen-Zuo Li and Yu-Wei Pei and F.-F. Geng and Jian-Bo
Cheng and Qing-Zhong Li and Bao-An Gong",
title = "Theoretical prediction on {HAlS$^+$} and {HSAl$^+$}
cations using multiconfiguration second-order
perturbation theory",
journal = j-IJQC,
volume = "112",
number = "12",
pages = "2499--2503",
day = "15",
month = jun,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23242",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri May 18 11:51:51 MDT 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 Oct 2011",
}
@Article{Brea:2012:TSM,
author = "Oriana Brea and Marcos Loro{\~n}o and Edgar Marquez
and Jose R. Mora and Tania Cordova and Gabriel
Chuchani",
title = "Theoretical study of methoxy group influence in the
gas-phase elimination kinetics of methoxyalkyl
chlorides",
journal = j-IJQC,
volume = "112",
number = "12",
pages = "2504--2514",
day = "15",
month = jun,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23244",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri May 18 11:51:51 MDT 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 Oct 2011",
}
@Article{Ding:2012:DCF,
author = "Yan-Li Ding and En-Bo Li and Li-Dong Gong",
title = "Dynamic changing features of the molecular face for
interaction of a rare gas atom with a hydrogen
molecule",
journal = j-IJQC,
volume = "112",
number = "12",
pages = "2515--2524",
day = "15",
month = jun,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23249",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri May 18 11:51:51 MDT 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 Oct 2011",
}
@Article{Ji:2012:SMP,
author = "Weixiao Ji and Chenglin Luo",
title = "Structures, magnetic properties, and electronic
counting rule of metals-encapsulated cage-like
{M$_2$Si$_{18}$ (M $=$ Ti--Zn)} clusters",
journal = j-IJQC,
volume = "112",
number = "12",
pages = "2525--2531",
day = "15",
month = jun,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23245",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri May 18 11:51:51 MDT 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Nov 2011",
}
@Article{Wu:2012:ACH,
author = "Huanwen Wu and Ning Zhang and Zhiji Cao and Hongming
Wang and Sanguo Hong",
title = "The adsorption of {CO$_2$}, {H$_2$CO$_3$},
{HCO$^{3-}$} and {CO$_3^{2-}$} on {Cu$_2$O} (111)
surface: {First}-principles study",
journal = j-IJQC,
volume = "112",
number = "12",
pages = "2532--2540",
day = "15",
month = jun,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23250",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri May 18 11:51:51 MDT 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "31 Oct 2011",
}
@Article{Jiang:2012:DSC,
author = "Yan-Ke Jiang and Jian-Hui Liu",
title = "{DFT} studies of cobalt hydride intermediate on
cobaloxime-catalyzed {H$_2$} evolution pathways",
journal = j-IJQC,
volume = "112",
number = "13",
pages = "2541--2546",
day = "5",
month = jul,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23246",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:16 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Dec 2011",
}
@Article{Cammi:2012:CCT,
author = "R. Cammi",
title = "Coupled-cluster theory for the polarizable continuum
model. {III}. {A} response theory for molecules in
solution",
journal = j-IJQC,
volume = "112",
number = "13",
pages = "2547--2560",
day = "5",
month = jul,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23271",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:16 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 Jan 2012",
}
@Article{Das:2012:ADTa,
author = "Anita Das and Debasis Mukhopadhyay and Satrajit
Adhikari and Michael Baer",
title = "The adiabatic-to-diabatic transformation angle and the
{Berry} phase for coupled {Jahn--Teller\slash
Renner--Teller} systems: {The} {F $+$ H$_2$} as a case
study",
journal = j-IJQC,
volume = "112",
number = "13",
pages = "2561--2570",
day = "5",
month = jul,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23272",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:16 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Dec 2011",
}
@Article{deAlmeida:2012:TIV,
author = "K. J. de Almeida and T. C. Ramalho and M. C. Alves and
O. Vahtras",
title = "Theoretical insights into the visible near-infrared
absorption spectra of {Bis(hexafluoroacetylacetonate)
copper(II)} in pyridine",
journal = j-IJQC,
volume = "112",
number = "13",
pages = "2571--2577",
day = "5",
month = jul,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23273",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:16 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 Dec 2011",
}
@Article{Bordat:2012:ISS,
author = "P. Bordat and D. B{\'e}gu{\'e} and R. Brown and A.
Marbeuf and H. Cardy and I. Baraille",
title = "The {IR} spectrum of supercritical water: {Combined}
molecular dynamics\slash quantum mechanics strategy and
force field for cluster sampling",
journal = j-IJQC,
volume = "112",
number = "13",
pages = "2578--2584",
day = "5",
month = jul,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23286",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:16 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Dec 2011",
}
@Article{Xie:2012:WOD,
author = "Qin Xie and Qiang-Qiang Meng and Gui-Lin Zhuang and
Jian-Guo Wang and Xiao-Nian Li",
title = "Water oxidation on {N}-Doped {TiO$_2$} nanotube
arrays",
journal = j-IJQC,
volume = "112",
number = "13",
pages = "2585--2590",
day = "5",
month = jul,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23269",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:16 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Dec 2011",
}
@Article{Velarde:2012:QLI,
author = "M. G. Velarde and L. Brizhik and A. P. Chetverikov and
L. Cruzeiro and W. Ebeling and G. R{\"o}pke",
title = "Quartic lattice interactions, soliton-like
excitations, and electron pairing in one-dimensional
anharmonic crystals",
journal = j-IJQC,
volume = "112",
number = "13",
pages = "2591--2598",
day = "5",
month = jul,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23282",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:16 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Dec 2011",
}
@Article{Venkataramanan:2012:MDD,
author = "Natarajan Sathiyamoorthy Venkataramanan",
title = "Microsolvation of {DMSO}: {Density} functional study
on the structure and polaraizabilities",
journal = j-IJQC,
volume = "112",
number = "13",
pages = "2599--2606",
day = "5",
month = jul,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23289",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:16 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Dec 2011",
}
@Article{Zhang:2012:FPS,
author = "M.-Y. Zhang and J.-Y. Wang and C.-S. Lin and W.-D.
Cheng",
title = "First-principles simulations of two photon absorption
spectra of dynamic structural chromophores in green
fluorescent protein",
journal = j-IJQC,
volume = "112",
number = "13",
pages = "2607--2614",
day = "5",
month = jul,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23236",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:16 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 Oct 2011",
}
@Article{Shi:2012:SCMb,
author = "De-Heng Shi and Wen-Tao Li and Jin-Feng Sun and
Zun-Lue Zhu and Yu-Fang Liu",
title = "Spectroscopic constants and molecular properties of
the {X$^2$ $\Pi$} and a$^4$ {$\Sigma^-$} electronic
states of the {SiF} radical",
journal = j-IJQC,
volume = "112",
number = "14",
pages = "2615--2622",
day = "15",
month = jul,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23275",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:18 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Dec 2011",
}
@Article{Azami:2012:LAM,
author = "S. M. Azami and M. Kheirmand and G. Rezaei",
title = "Local angular momentum as ring strain descriptor",
journal = j-IJQC,
volume = "112",
number = "14",
pages = "2623--2626",
day = "15",
month = jul,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23277",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:18 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Dec 2011",
}
@Article{Jiang:2012:DMC,
author = "Xiaoxu Jiang and Xinlu Cheng and Guanyu Chen and Hong
Zhang",
title = "Diffusion {Monte Carlo} study of the hydrogen
molecules adsorbed on {C$_4$H$_3$Li}",
journal = j-IJQC,
volume = "112",
number = "14",
pages = "2627--2631",
day = "15",
month = jul,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23278",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:18 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Dec 2011",
}
@Article{Ritchie:2012:CDF,
author = "Burke Ritchie",
title = "Calculation of a divergence-free Lamb shift",
journal = j-IJQC,
volume = "112",
number = "14",
pages = "2632--2636",
day = "15",
month = jul,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23279",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:18 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Nov 2011",
}
@Article{Morales-Bayuelo:2012:QMS,
author = "Alejandro Morales-Bayuelo and Juan Torres and Ricardo
Vivas-Reyes",
title = "Quantum molecular similarity analysis and quantitative
definition of catecholamines with respect to biogenic
monoamines associated: {Scale} alpha and beta of
quantitative convergence",
journal = j-IJQC,
volume = "112",
number = "14",
pages = "2637--2642",
day = "15",
month = jul,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23284",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:18 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Dec 2011",
}
@Article{Budyka:2012:DOP,
author = "Mikhayl F. Budyka",
title = "Does one-photon photocyclization of
trans-diarylethylenes involve adiabatic trans-to-cis
photoisomerization? {Potential} energy surface
calculations for 1-styrylnaphthalene",
journal = j-IJQC,
volume = "112",
number = "14",
pages = "2643--2649",
day = "15",
month = jul,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23227",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:18 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Apr 2012",
}
@Article{Mammino:2012:CSP,
author = "Liliana Mammino and Mwadham M. Kabanda",
title = "Computational study of the patterns of weaker
intramolecular hydrogen bonds stabilizing
acylphloroglucinols",
journal = j-IJQC,
volume = "112",
number = "14",
pages = "2650--2658",
day = "15",
month = jul,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23280",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:18 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Dec 2011",
}
@Article{Gerasov:2012:SWP,
author = "Andrii O. Gerasov and Iffat H. Nayyar and Art{\"e}m E.
Masunov and Olga V. Przhonska and Olexiy D. Kachkovsky
and Dmytro O. Melnyk and Olexiy B. Ryabitsky and
Olexander O. Viniychuk",
title = "Solitonic waves in polyene dications and principles of
charge carrier localization in {$\pi$}-conjugated
organic materials",
journal = j-IJQC,
volume = "112",
number = "14",
pages = "2659--2667",
day = "15",
month = jul,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23281",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:18 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "9 Apr 2012",
}
@Article{Arif:2012:RHM,
author = "S. Arif and Iftikhar Ahmad and B. Amin and M.
Maqbool",
title = "Robust half-metallicity of {AlCoN} and {AlNiN}",
journal = j-IJQC,
volume = "112",
number = "14",
pages = "2668--2674",
day = "15",
month = jul,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23264",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:18 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Mar 2012",
}
@Article{Najafabadi:2012:IHA,
author = "Reza Izadi Najafabadi and Mohammad Reza Housaindokht
and Mohammad Sadegh Sadeghi Googheri and Mohsen
Sargolzaei and Mohammad Izadyar",
title = "The influence of hydrophobic amino acid side groups on
the acidity of the aromatic imidazole ring of
histidine: a theoretical study",
journal = j-IJQC,
volume = "112",
number = "14",
pages = "2675--2680",
day = "15",
month = jul,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23270",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:18 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Dec 2011",
}
@Article{Morales-Bayuelo:2012:TSC,
author = "Alejandro Morales-Bayuelo and Rosa Baldiris and Juan
Torres and Juan E. Torres and Ricardo Vivas-Reyes",
title = "Theoretical study of the chemical reactivity and
molecular quantum similarity in a series of derivatives
of 2-adamantyl-thiazolidine-4-one using density
functional theory and the topo-geometrical
superposition approach",
journal = j-IJQC,
volume = "112",
number = "14",
pages = "2681--2687",
day = "15",
month = jul,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23288",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:18 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Dec 2011",
}
@Article{Fritzsche:2012:RMB,
author = "S. Fritzsche",
title = "Relativistic many-body theory: a new field-theoretical
approach",
journal = j-IJQC,
volume = "112",
number = "14",
pages = "2688--2689",
day = "15",
month = jul,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23291",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:18 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 Mar 2012",
}
@Article{Dahl:2012:EDK,
author = "Jens Peder Dahl and Thomas J{\o}rgensen",
title = "Erratum: {On the Dirac--Kepler problem. The
Johnson--Lippmann operator, supersymmetry, and
normal-mode representations}",
journal = j-IJQC,
volume = "112",
number = "14",
pages = "2690--2690",
day = "15",
month = jul,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23221",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:18 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc1990.bib;
https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
note = "See \cite{Dahl:1995:DKP}.",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Apr 2012",
}
@Article{Krykunov:2012:IHT,
author = "Mykhaylo Krykunov",
title = "Impurity {Hamiltonian} for transition metal complexes
based on the exact exchange for correlated electrons
hybrid functional",
journal = j-IJQC,
volume = "112",
number = "15",
pages = "2691--2700",
day = "5",
month = aug,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23283",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:20 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Dec 2011",
}
@Article{Hamzavi:2012:RVS,
author = "M. Hamzavi and A. A. Rajabi and K.-E. Thylwe",
title = "The rotation-vibration spectrum of diatomic molecules
with the {Tietz--Hua} rotating oscillator",
journal = j-IJQC,
volume = "112",
number = "15",
pages = "2701--2705",
day = "5",
month = aug,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23285",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:20 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
note = "See comment \cite{Khodja:2017:CRV}.",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Dec 2011",
}
@Article{Kar:2012:DCL,
author = "Sabyasachi Kar and Y. K. Ho",
title = "Dispersion coefficients for {Li$^+$--H} and
{Li$^+$--He} systems with {Coulomb} and screened
{Coulomb} potentials",
journal = j-IJQC,
volume = "112",
number = "15",
pages = "2706--2709",
day = "5",
month = aug,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23290",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:20 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Dec 2011",
}
@Article{Zhang:2012:INE,
author = "Ai-Jie Zhang and Guo-Zhong He",
title = "The investigation of nonadiabatic effects for the {N
$+$ ND $\rightarrow$ N$_2$ + D} reaction",
journal = j-IJQC,
volume = "112",
number = "15",
pages = "2710--2714",
day = "5",
month = aug,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23294",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:20 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Dec 2011",
}
@Article{Chaquin:2012:OTT,
author = "Patrick Chaquin and Claudine Gutl{\'e}",
title = "One-, two-, and three-electron bonding: an ``in
vitro'' theoretical study using noninteger nuclear
charges evidences the crucial role of electronegativity
in the strength of symmetrical bonds",
journal = j-IJQC,
volume = "112",
number = "15",
pages = "2715--2723",
day = "5",
month = aug,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23292",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:20 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Dec 2011",
}
@Article{Dardouri:2012:TSE,
author = "Riadh Dardouri and Khaled Issa and Brahim Oujia and
Florent Xavier Gad{\'e}a",
title = "Theoretical study of the electronic structure of {LiX}
and {NaX (X $=$ Rb, Cs)} molecules",
journal = j-IJQC,
volume = "112",
number = "15",
pages = "2724--2734",
day = "5",
month = aug,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23295",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:20 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Dec 2011",
}
@Article{Derrar:2012:TSS,
author = "S. N. Derrar and M. Sekkal-Rahal and K. Guemra and P.
Derreumaux",
title = "Theoretical study on a series of push--pull molecules
grafted on methacrylate copolymers serving for
nonlinear optics",
journal = j-IJQC,
volume = "112",
number = "15",
pages = "2735--2742",
day = "5",
month = aug,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23299",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:20 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Feb 2012",
}
@Article{Shalabi:2012:SQM,
author = "Ahmad S. Shalabi and Safaa Abdel Aal and Wael S. Abdel
Halim and Noha Abdullah",
title = "Spin quenching of {Mn} in complexes and {CO} binding
with {Mn} deposited on {MgO} and {CaO} supports: {DFT}
calculations",
journal = j-IJQC,
volume = "112",
number = "15",
pages = "2743--2751",
day = "5",
month = aug,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23209",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:20 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Mar 2012",
}
@Article{Caetano:2012:UIP,
author = "Melissa S. Caetano and Teodorico C. Ramalho and
Douglas F. Botrel and Elaine F. F. da Cunha and Walclee
Carvalho de Mello",
title = "Understanding the inactivation process of
organophosphorus herbicides: a {DFT} study of
glyphosate metallic complexes with {Zn$^{2+}$},
{Ca$^{2+}$}, {Mg$^{2+}$}, {Cu$^{2+}$}, {Co$^{3+}$},
{Fe$^{3+}$}, {Cr$^{3+}$}, and {Al$^{3+}$}",
journal = j-IJQC,
volume = "112",
number = "15",
pages = "2752--2762",
day = "5",
month = aug,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23222",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:20 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Mar 2012",
}
@Article{Bandrauk:2012:BRA,
author = "Andre D. Bandrauk",
title = "Book Review: {{\booktitle{Advances in quantum
chemistry: Unstable states in the continuous spectra.
Part 1}}, edited by C. A. Nicolaides and E.
Br{\"a}ndas}",
journal = j-IJQC,
volume = "112",
number = "15",
pages = "2763--2763",
day = "5",
month = aug,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23274",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:20 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 May 2012",
}
@Article{Brandas:2012:BRN,
author = "Erkki J. Br{\"a}ndas",
title = "Book Review: {{\booktitle{Non-Hermitean quantum
mechanics}}, by Nimrod Moiseyev}",
journal = j-IJQC,
volume = "112",
number = "15",
pages = "2764--2765",
day = "5",
month = aug,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23301",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:20 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Dec 2011",
}
@Article{Yao:2012:BGDb,
author = "Y. X. Yao and C. Z. Wang and K. M. Ho",
title = "The benchmark of {Gutzwiller} density functional
theory in hydrogen systems",
journal = j-IJQC,
volume = "112",
number = "15",
pages = "2766--2766",
day = "5",
month = aug,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24038",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:20 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Feb 2012",
}
@Article{Das:2012:ADTb,
author = "Anita Das and Debasis Mukhopadhyay",
title = "The adiabatic-to-diabatic transformation angle and
topological phases for strongly interacting states:
{Solution} with four states",
journal = j-IJQC,
volume = "112",
number = "16",
pages = "2767--2774",
day = "15",
month = aug,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23296",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:23 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Feb 2012",
}
@Article{Saracoglu:2012:EQC,
author = "Hanife Sara{\c{c}}o{\u{g}}lu and Alaaddin Cukurovali",
title = "Experimental and quantum chemical calculational
studies on
{N-[4-(3-Methyl-3-phenyl-cyclobutyl)-thiazol-2-yl]-N{$^\prime$}-pyridin-3ylmethylene-hydrazine}",
journal = j-IJQC,
volume = "112",
number = "16",
pages = "2775--2781",
day = "15",
month = aug,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23297",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:23 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Dec 2011",
}
@Article{Raissi:2012:CSI,
author = "Heidar Raissi and Mehdi Yoosefian and Fariba
Mollania",
title = "Comprehensive study of the interaction between
hydrogen halides and methanol derivatives",
journal = j-IJQC,
volume = "112",
number = "16",
pages = "2782--2786",
day = "15",
month = aug,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23298",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:23 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Dec 2011",
}
@Article{Senthilkumar:2012:HBC,
author = "Lakshmipathi Senthilkumar and Tapan K. Ghanty and
Ponmalai Kolandaivel and Swapan K. Ghosh",
title = "Hydrogen-bonded complexes of nicotine with simple
alcohols",
journal = j-IJQC,
volume = "112",
number = "16",
pages = "2787--2793",
day = "15",
month = aug,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23304",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:23 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Dec 2011",
}
@Article{Zhao:2012:TIS,
author = "Guozheng Zhao and Ming Lu",
title = "Theoretical investigation on the structures,
densities, and detonation properties of
polynitrotetraazaoctahydroanthracenes",
journal = j-IJQC,
volume = "112",
number = "16",
pages = "2794--2800",
day = "15",
month = aug,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24002",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:23 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Dec 2011",
}
@Article{Boudreaux:2012:QSM,
author = "Edward A. Boudreaux",
title = "{QR--SCMEH--MO} calculations on the complex
{[Pt(SnCl$_3$)$_5$]$^{3-}$}: {Electronic} structure,
{UV}-visible spectrum, magnetic properties, and bond
energy",
journal = j-IJQC,
volume = "112",
number = "16",
pages = "2801--2807",
day = "15",
month = aug,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24004",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:23 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 Feb 2012",
}
@Article{Mejia-Urueta:2012:DFS,
author = "Rafael Mejia-Urueta and Francisco Nu{\~n}ez-Zarur and
Ricardo Vivas-Reyes",
title = "Density functional study on electronic structures and
reactivity in carbazol-oxadiazole dyads used in organic
light emitting diodes",
journal = j-IJQC,
volume = "112",
number = "16",
pages = "2808--2815",
day = "15",
month = aug,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24008",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:23 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Dec 2011",
}
@Article{Yin:2012:QMS,
author = "Hai-Feng Yin and Hong Zhang",
title = "Quantum mechanical study on plasmon resonances in
small ring clusters",
journal = j-IJQC,
volume = "112",
number = "16",
pages = "2816--2821",
day = "15",
month = aug,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23302",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:23 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 Mar 2012",
}
@Article{daSilva:2012:RLS,
author = "Arnaldo Machado da Silva and Sumana Chakraborty and
Puspitapallab Chaudhuri",
title = "{Rayleigh} light scattering from hydrogen-bonded
dimers of small astrophysical molecules",
journal = j-IJQC,
volume = "112",
number = "16",
pages = "2822--2827",
day = "15",
month = aug,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23303",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:23 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Dec 2011",
}
@Article{Castro:2012:BKI,
author = "Elton A. S. Castro and Ricardo Gargano and Jo{\~a}o B.
L. Martins",
title = "Benzene--kaolinite interaction properties",
journal = j-IJQC,
volume = "112",
number = "16",
pages = "2828--2831",
day = "15",
month = aug,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24000",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:23 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Dec 2011",
}
@Article{Pu:2012:MLU,
author = "Shang-Zhi Pu and Ya-Nan Wang and Qiang He and Xue-Pin
Liao and Wen-Hua Zhang and Bi Shi",
title = "Molecular level understanding of the role of aldehyde
in vegetable-aldehyde--collagen cross-linking
reaction",
journal = j-IJQC,
volume = "112",
number = "16",
pages = "2832--2839",
day = "15",
month = aug,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23300",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:23 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Dec 2011",
}
@Article{Pacheco-Ortin:2012:PDD,
author = "Sandy Pacheco-Ort{\'\i}n and Ricardo Gait{\'a}n Lozano
and Esther Agacino Vald{\'e}s",
title = "Possible {DNA} damage by oxidation products of
guanine: a density functional and electron propagator
theoretical study",
journal = j-IJQC,
volume = "112",
number = "16",
pages = "2840--2847",
day = "15",
month = aug,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24001",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:23 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 Jan 2012",
}
@Article{Klein:2012:I,
author = "Douglas J. Klein and Eugene S. Kryachko and Jerzy
Leszczynski and Octavio Novaro and Jacques Soullard",
title = "Introduction",
journal = j-IJQC,
volume = "112",
number = "17",
pages = "2849--2856",
day = "5",
month = sep,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24265",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:24 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Jul 2012",
}
@Article{Klein:2012:GKC,
author = "Douglas J. Klein and Eugene S. Kryachko",
title = "{I. G. Kaplan}: Curriculum vitae",
journal = j-IJQC,
volume = "112",
number = "17",
pages = "2857--2857",
day = "5",
month = sep,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24266",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:24 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Jul 2012",
}
@Article{Kaplan:2012:ESD,
author = "Ilya G. Kaplan",
title = "Early stage of the development of quantum chemistry
without spin and its recent applications",
journal = j-IJQC,
volume = "112",
number = "17",
pages = "2858--2867",
day = "5",
month = sep,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24223",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:24 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Jun 2012",
}
@Article{Garcia:2012:CCC,
author = "Manuel Garcia and David Alejandro Hern{\'a}ndez and
Patricia Guadarrama and Serguei Fomine",
title = "Complexes of {C60} with cyclic oligoisothianaphthenes.
a theoretical study",
journal = j-IJQC,
volume = "112",
number = "17",
pages = "2868--2874",
day = "5",
month = sep,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23263",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:24 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 Nov 2011",
}
@Article{Murrell:2012:OLD,
author = "John N. Murrell",
title = "The origins and later developments of molecular
orbital theory",
journal = j-IJQC,
volume = "112",
number = "17",
pages = "2875--2879",
day = "5",
month = sep,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23293",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:24 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Jan 2012",
}
@Article{Katriel:2012:HRD,
author = "Jacob Katriel and Spyros I. Themelis",
title = "{Hund}'s rule in the doubly excited states of the
helium isoelectronic",
journal = j-IJQC,
volume = "112",
number = "17",
pages = "2880--2893",
day = "5",
month = sep,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24003",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:24 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Feb 2012",
}
@Article{Sutcliffe:2012:SDC,
author = "Brian Sutcliffe",
title = "Some difficulties in considering rotation motion
within the {Born--Oppenheimer} approximation for
polyatomic molecules",
journal = j-IJQC,
volume = "112",
number = "17",
pages = "2894--2903",
day = "5",
month = sep,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24021",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:24 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Mar 2012",
}
@Article{Kozhushner:2012:CTC,
author = "Mortko Kozhushner and Leonid Trakhtenberg",
title = "Charge transfer in composites ``dielectric $+$ metal
nanoparticles'': Effect of electric and magnetic
fields",
journal = j-IJQC,
volume = "112",
number = "17",
pages = "2904--2914",
day = "5",
month = sep,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24073",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:24 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 Mar 2012",
}
@Article{Luzanov:2012:SSS,
author = "A. V. Luzanov",
title = "Some spin and spin-free aspects of {Coulomb}
correlation in molecules",
journal = j-IJQC,
volume = "112",
number = "17",
pages = "2915--2923",
day = "5",
month = sep,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24101",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:24 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Apr 2012",
}
@Article{Bogdanova:2012:RDV,
author = "Julia Bogdanova and Olga B. Rodimova",
title = "Role of diffusion in the violation of the long-wave
approximation in line wings",
journal = j-IJQC,
volume = "112",
number = "17",
pages = "2924--2931",
day = "5",
month = sep,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24112",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:24 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 May 2012",
}
@Article{Li:2012:AIB,
author = "Yong Q. Li and Ant{\'o}nio J. C. Varandas",
title = "Accurate ab initio-based double many-body expansion
adiabatic potential energy surface for the {2$^2$
A$^\prime$} state of {NH$_2$} by extrapolation to the
complete basis set limit",
journal = j-IJQC,
volume = "112",
number = "17",
pages = "2932--2939",
day = "5",
month = sep,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24113",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:24 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 Apr 2012",
}
@Article{Clementi:2012:NOH,
author = "Enrico Clementi and Giorgina Corongiu",
title = "Nonorthogonal orbitals; the
{Hartree--Fock--Heitler--London} method and preliminary
applications",
journal = j-IJQC,
volume = "112",
number = "17",
pages = "2940--2946",
day = "5",
month = sep,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24126",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:24 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Apr 2012",
}
@Article{Topol:2012:MAK,
author = "Igor Topol and Jack Collins and Vladimir Mironov and
Alexander Savitsky and Alexander Nemukhin",
title = "Modeling absorption of the kindling fluorescent
protein with the neutral form of the chromophore",
journal = j-IJQC,
volume = "112",
number = "17",
pages = "2947--2951",
day = "5",
month = sep,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24134",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:24 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Apr 2012",
}
@Article{Ramirez-Solis:2012:NES,
author = "Alejandro Ram{\'\i}rez-Sol{\'\i}s and Octavio Novaro",
title = "Nonadditive effects on the stability of {Be$_3$}: a
benchmark {CASSCF} $+$ averaged quadratic coupled
cluster study of the equilateral and linear symmetrical
configurations",
journal = j-IJQC,
volume = "112",
number = "17",
pages = "2952--2956",
day = "5",
month = sep,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24140",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:24 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 Apr 2012",
}
@Article{Tsukerblat:2012:SAA,
author = "Boris Tsukerblat and Andrew Palii and Juan M.
Clemente-Juan and Alejandro Gaita-Ari{\~n}o and Eugenio
Coronado",
title = "A symmetry adapted approach to the dynamic
{Jahn--Teller} problem: Application to mixed-valence
polyoxometalate clusters with {Keggin} structure",
journal = j-IJQC,
volume = "112",
number = "17",
pages = "2957--2964",
day = "5",
month = sep,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24152",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:24 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 May 2012",
}
@Article{Valdemoro:2012:IDE,
author = "Carmela Valdemoro and Diego R. Alcoba and Luis M.
Tel",
title = "Ionization and double-excitations within the framework
of the {$G$}-particle-hole hypervirial equation
method",
journal = j-IJQC,
volume = "112",
number = "17",
pages = "2965--2970",
day = "5",
month = sep,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24157",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:24 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 May 2012",
}
@Article{Delgado-Tellez:2012:HIP,
author = "Laura Delgado-Tellez and Alvaro Vald{\'e}s and Rita
Prosmiti and Pablo Villarreal and Gerardo
Delgado-Barrio",
title = "{HeI$_2$} interaction potential based on an
interpolation scheme",
journal = j-IJQC,
volume = "112",
number = "17",
pages = "2971--2975",
day = "5",
month = sep,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24160",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:24 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 May 2012",
}
@Article{Dolin:2012:NAC,
author = "S. P. Dolin and A. A. Levin and T. Yu. Mikhailova",
title = "A novel approach to coupled proton--phonon macroscopic
system in {H}-bonded solids with strong low-barrier
hydrogen bonds on the examples of {KH$_2$PO$_4$} and
{KD$_2$PO$_4$}",
journal = j-IJQC,
volume = "112",
number = "17",
pages = "2976--2979",
day = "5",
month = sep,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24170",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:24 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 May 2012",
}
@Article{Anonymous:2012:CIVa,
author = "Anonymous",
title = "Cover Image, Volume 112, Issue 17",
journal = j-IJQC,
volume = "112",
number = "17",
pages = "i--ii",
day = "5",
month = sep,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24306",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:24 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 Jul 2012",
}
@Article{Anonymous:2012:ICVa,
author = "Anonymous",
title = "Inside Cover, Volume 112, Issue 17",
journal = j-IJQC,
volume = "112",
number = "17",
pages = "iii--iv",
day = "5",
month = sep,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24307",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:24 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 Jul 2012",
}
@Article{Dolgounitcheva:2012:ESB,
author = "Olga Dolgounitcheva and V. G. Zakrzewski and J. V.
Ortiz",
title = "Electronic structure of a beryllium half-sandwich
complex, {Be($\eta^5$\dottedbond{}C$_5$H$_5$)}",
journal = j-IJQC,
volume = "112",
number = "18",
pages = "2981--2985",
day = "15",
month = sep,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24180",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:31 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Jun 2012",
}
@Article{Kryachko:2012:MMI,
author = "Eugene S. Kryachko",
title = "Modeling molecular interactions by analytic
potentials: Analytic perturbation treatment",
journal = j-IJQC,
volume = "112",
number = "18",
pages = "2986--2997",
day = "15",
month = sep,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24136",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:31 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 May 2012",
}
@Article{Pitaevskii:2012:APD,
author = "L. P. Pitaevskii",
title = "On analytical properties of the diamagnetic
permeability in the presence of the spatial
dispersion",
journal = j-IJQC,
volume = "112",
number = "18",
pages = "2998--3001",
day = "15",
month = sep,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24185",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:31 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 May 2012",
}
@Article{Barsukov:2012:CZM,
author = "Yu. V. Barsukov and V. V. Porsev and A. V. Tulub",
title = "Comparison of zinc and magnesium clusters in their
reaction with organochlorides: Toward a molecular
picture of {Grignard} reagent formation",
journal = j-IJQC,
volume = "112",
number = "18",
pages = "3002--3007",
day = "15",
month = sep,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24187",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:31 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Jun 2012",
}
@Article{Zhikol:2012:ESI,
author = "Oleg A. Zhikol and Oleg V. Shishkin",
title = "Estimating stacking interaction energy using atom in
molecules properties: Homodimers of benzene and
pyridine",
journal = j-IJQC,
volume = "112",
number = "18",
pages = "3008--3017",
day = "15",
month = sep,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24189",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:31 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Jun 2012",
}
@Article{Grether:2012:GBP,
author = "M. Grether and M. de Llano and V. V. Tolmachev",
title = "A generalized {BEC} picture of superconductors",
journal = j-IJQC,
volume = "112",
number = "18",
pages = "3018--3024",
day = "15",
month = sep,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24193",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:31 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "9 Jun 2012",
}
@Article{Garcia-Fernandez:2012:PJT,
author = "Pablo Garcia-Fernandez and Isaac B. Bersuker",
title = "Pseudo {Jahn--Teller} origin of bending distortions in
{Renner--Teller} molecules and its spectroscopic
implications",
journal = j-IJQC,
volume = "112",
number = "18",
pages = "3025--3032",
day = "15",
month = sep,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24204",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:31 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Jun 2012",
}
@Article{Estrada-Salas:2012:ESR,
author = "Rub{\'e}n E. Estrada-Salas and Hector Barr{\'o}n and
Ariel A. Valladares and Miguel Jos{\'e}-Yacam{\'a}n",
title = "Exploring the surface reactivity of {Ag} nanoparticles
with antimicrobial activity: a {DFT} study",
journal = j-IJQC,
volume = "112",
number = "18",
pages = "3033--3038",
day = "15",
month = sep,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24207",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:31 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Jul 2012",
}
@Article{Komarov:2012:III,
author = "Platon Valerievich Komarov and Viktor Georgievich
Plotnikov",
title = "Influence of intermolecular interactions on
spectral-luminescent properties of a polyatomic
molecule",
journal = j-IJQC,
volume = "112",
number = "18",
pages = "3039--3045",
day = "15",
month = sep,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24220",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:31 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Jun 2012",
}
@Article{Roszak:2012:TSI,
author = "Rafa{\l} Roszak and Robert W. G{\'o}ra and Szczepan
Roszak",
title = "The theoretical studies of interactions of the
{OH$^-$(H$_2$ O)}$_n$ clusters evolution toward the
hydroxide anion hydration",
journal = j-IJQC,
volume = "112",
number = "18",
pages = "3046--3051",
day = "15",
month = sep,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24227",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:31 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Jun 2012",
}
@Article{Ruzankin:2012:NSP,
author = "Sergey Ph. Ruzankin and Igor Lyskov and Igor L.
Zilberberg",
title = "Net spin and polarization components of the spin
density for the single determinant in the basis of
paired orbitals",
journal = j-IJQC,
volume = "112",
number = "18",
pages = "3052--3058",
day = "15",
month = sep,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24228",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:31 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Jun 2012",
}
@Article{Freidzon:2012:STI,
author = "Alexandra Ya. Freidzon and Andrei A. Safonov and
Alexander A. Bagaturyants and Michael V. Alfimov",
title = "Solvatofluorochromism and twisted intramolecular
charge-transfer state of the {Nile} red dye",
journal = j-IJQC,
volume = "112",
number = "18",
pages = "3059--3067",
day = "15",
month = sep,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24233",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:31 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Jun 2012",
}
@Article{Naumkin:2012:BCC,
author = "Fedor Y. Naumkin and David J. Wales",
title = "Beryllium cluster cages endohedrally doped by
hydrogen: {H$_2$@Be$_n$} ($8 \leq n \leq 14$)",
journal = j-IJQC,
volume = "112",
number = "18",
pages = "3068--3075",
day = "15",
month = sep,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24235",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:31 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 Jun 2012",
}
@Article{Sheka:2012:CSG,
author = "Elena F. Sheka",
title = "Computational strategy for graphene: Insight from odd
electrons correlation",
journal = j-IJQC,
volume = "112",
number = "18",
pages = "3076--3090",
day = "15",
month = sep,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24263",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:31 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "9 Jul 2012",
}
@Article{Piela:2012:IIS,
author = "Lucjan Piela",
title = "Intermolecular interactions --- From some general
features to conformational autocatalysis",
journal = j-IJQC,
volume = "112",
number = "18",
pages = "3091--3097",
day = "15",
month = sep,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24264",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:31 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Jul 2012",
}
@Article{Wilson:2012:RMS,
author = "S. Wilson and I. Huba{\v{c}}",
title = "On the representation matrices for the symmetric group
adapted to electron-pair and electron-group wave
functions using graphical methods of spin algebras",
journal = j-IJQC,
volume = "112",
number = "18",
pages = "3098--3109",
day = "15",
month = sep,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24262",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:31 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Jul 2012",
}
@Article{Chashchikhin:2012:DMB,
author = "Vladimir Chashchikhin and Elena Rykova and Andrei
Scherbinin and Alexander Bagaturyants",
title = "{DFT} modeling of band shifts and widths in the
absorption spectrum of a
9-(diphenylamino)acridine\slash silica receptor center
upon its interaction with gas-phase {NH$_3$},
{C$_2$H$_5$OH}, and {(CH$_3$)$_2$CO} molecules",
journal = j-IJQC,
volume = "112",
number = "18",
pages = "3110--3118",
day = "15",
month = sep,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24257",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:31 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Jun 2012",
}
@Article{Amusia:2012:GOS,
author = "M. Ya. Amusia and L. V. Chernysheva and E. Z.
Liverts",
title = "Generalized oscillator strength of endohedral
molecules",
journal = j-IJQC,
volume = "112",
number = "18",
pages = "3119--3130",
day = "15",
month = sep,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24293",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:31 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Jul 2012",
}
@Article{Anonymous:2012:CIVb,
author = "Anonymous",
title = "Cover Image, Volume 112, Issue 18",
journal = j-IJQC,
volume = "112",
number = "18",
pages = "i--ii",
day = "15",
month = sep,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24311",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:31 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 Jul 2012",
}
@Article{Anonymous:2012:ICVb,
author = "Anonymous",
title = "Inside Cover, Volume 112, Issue 18",
journal = j-IJQC,
volume = "112",
number = "18",
pages = "iii--iv",
day = "15",
month = sep,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24312",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:31 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 Jul 2012",
}
@Article{Duarte:2012:PBS,
author = "H{\'e}lio Duarte and Sylvio Canuto",
title = "Proceedings of the 16th {Brazilian} symposium of
theoretical chemistry",
journal = j-IJQC,
volume = "112",
number = "19",
pages = "3131--3131",
day = "5",
month = oct,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24261",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:38 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Jun 2012",
}
@Article{Oliveira:2012:IVC,
author = "Rodrigo C. de M. Oliveira and Glauco F. Bauerfeldt",
title = "Implementation of a variational code for the
calculation of rate constants and application to
barrierless dissociation and radical recombination
reactions: {CH$_3$OH $=$ CH$_3$ + OH}",
journal = j-IJQC,
volume = "112",
number = "19",
pages = "3132--3140",
day = "5",
month = oct,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24250",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:38 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Jun 2012",
}
@Article{Alves:2012:DFP,
author = "M{\'a}rcio Oliveira Alves and Jess{\'e} Moreira
Oliveira and Nelson Henrique Teixeira Lemes and
Jo{\~a}o Pedro Braga",
title = "From deflection function to potential energy: a
{Firsov} approach critical analysis",
journal = j-IJQC,
volume = "112",
number = "19",
pages = "3141--3146",
day = "5",
month = oct,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24031",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:38 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Mar 2012",
}
@Article{Nascimento:2012:HBB,
author = "Renata X. D. Nascimento and M{\'a}rcia K. D. L.
Belarmino and Nath{\'a}lia B. D. Lima",
title = "Hydrogen bonds between pyrazine and {RCOOH (R = H,
CH$_3$, and C$_6$H$_5$)}: a theoretical study",
journal = j-IJQC,
volume = "112",
number = "19",
pages = "3147--3151",
day = "5",
month = oct,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24091",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:38 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 Apr 2012",
}
@Article{Lopez-Castillo:2012:PBP,
author = "Alejandro L{\'o}pez-Castillo",
title = "Prediction of boron--phosphorous nanographene-like
material",
journal = j-IJQC,
volume = "112",
number = "19",
pages = "3152--3157",
day = "5",
month = oct,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24096",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:38 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Apr 2012",
}
@Article{Contreras:2012:CAT,
author = "Rub{\'e}n H. Contreras and Lucas C. Ducati and
Cl{\'a}udio F. Tormena",
title = "Critical analysis of the through-space transmission of
{NMR} {J$_{FH}$} spin--spin coupling constants",
journal = j-IJQC,
volume = "112",
number = "19",
pages = "3158--3163",
day = "5",
month = oct,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24100",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:38 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Apr 2012",
}
@Article{deAndrade:2012:CMQ,
author = "Deyse Valverde Gomes de Andrade and Arist{\'o}teles
G{\'o}es-Neto and Moacyr Comar Junior and Alex
Gutterres Taranto",
title = "Comparative modeling and {QM\slash MM} studies of
cysteine protease mutant of {Theobroma} cacao",
journal = j-IJQC,
volume = "112",
number = "19",
pages = "3164--3168",
day = "5",
month = oct,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24102",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:38 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 Apr 2012",
}
@Article{Barbatti:2012:DHH,
author = "Mario Barbatti and Marco Antonio Chaer Nascimento",
title = "Does the {H$^+_5$} hydrogen cluster exist in dense
interstellar clouds?",
journal = j-IJQC,
volume = "112",
number = "19",
pages = "3169--3173",
day = "5",
month = oct,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24110",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:38 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 Apr 2012",
}
@Article{Freindorf:2012:CAH,
author = "Marek Freindorf and Elfi Kraka and Dieter Cremer",
title = "A comprehensive analysis of hydrogen bond interactions
based on local vibrational modes",
journal = j-IJQC,
volume = "112",
number = "19",
pages = "3174--3187",
day = "5",
month = oct,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24118",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:38 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Apr 2012",
}
@Article{DosSantos:2012:PCP,
author = "H{\'e}lio F. {Dos Santos} and Mauro L. Franco and
Mateus F. Ven{\^a}ncio and Dalva E. C. Ferreira and
Cleber P. A. Anconi and Willian R. Rocha and Wagner B.
{De Almeida}",
title = "Prediction of conformational population of large
cycloalkanes using ab initio correlated methods:
Cycloundecane, cyclododecane, and cyclotridecane",
journal = j-IJQC,
volume = "112",
number = "19",
pages = "3188--3197",
day = "5",
month = oct,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24119",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:38 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Apr 2012",
}
@Article{Terrabuio:2012:EPP,
author = "Luiz Alberto Terrabuio and Roberto L. A. Haiduke",
title = "Electrostatic potentials and polarization effects in
proton-molecule interactions by means of multipoles
from the quantum theory of atoms in molecules",
journal = j-IJQC,
volume = "112",
number = "19",
pages = "3198--3204",
day = "5",
month = oct,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24135",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:38 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Apr 2012",
}
@Article{Vidal:2012:CSA,
author = "Luciano N. Vidal and Pedro A. M. Vazquez",
title = "{CCSD} study of anharmonic {Raman} cross sections of
fundamental, overtone, and combination transitions",
journal = j-IJQC,
volume = "112",
number = "19",
pages = "3205--3215",
day = "5",
month = oct,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24144",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:38 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
note = "See comment \cite{Chrysos:2013:LEC} and reply
\cite{Vidal:2013:LER}.",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 May 2012",
}
@Article{deLima:2012:SHA,
author = "Guilherme Ferreira de Lima and Cl{\'a}udio de Oliveira
and Heitor Avelino de Abreu and H{\'e}lio Anderson
Duarte",
title = "Sulfuric and hydrochloric acid adsorption on the
reconstructed sulfur terminated $(001)$ chalcopyrite
surface",
journal = j-IJQC,
volume = "112",
number = "19",
pages = "3216--3222",
day = "5",
month = oct,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24145",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:38 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 May 2012",
}
@Article{Martins:2012:OSD,
author = "Jo{\~a}o B. L. Martins and Carlton A. Taft and Elson
Longo and Elton A. S. de Castro and Wiliam F. da Cunha
and Jos{\'e} R. S. Politi and Ricardo Gargano",
title = "{ONIOM} study of dissociated hydrogen and water on
{ZnO} surface",
journal = j-IJQC,
volume = "112",
number = "19",
pages = "3223--3227",
day = "5",
month = oct,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24147",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:38 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 May 2012",
}
@Article{Ferrao:2012:CHA,
author = "Luiz Fernando Araujo Ferr{\~a}o and Orlando
Roberto-Neto and Francisco Bolivar Correto Machado",
title = "{CH$_3$OH $+$ 2H($^2$S$_g$)} hydrogen abstraction
reactions occurring in the presence of a copper
tetramer: a {DFT} study",
journal = j-IJQC,
volume = "112",
number = "19",
pages = "3228--3233",
day = "5",
month = oct,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24154",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:38 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 May 2012",
}
@Article{Martins:2012:IBB,
author = "Mateus J. F. Martins and Ary R. Ferreira and Elena
Konstantinova and Heitor A. de Abreu and Wladmir F.
Souza and Sandra S. X. Chiaro and Lu{\'\i}s G. Dias and
Alexandre A. Leit{\~a}o",
title = "Interactions between 1-butyl-3-methylimidazolium
tetrafluoroborate ionic liquid and
{$\gamma$-Al$_2$O$_3$} $(100)$ surface calculated by
density functional theory",
journal = j-IJQC,
volume = "112",
number = "19",
pages = "3234--3239",
day = "5",
month = oct,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24162",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:38 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 May 2012",
}
@Article{Borges:2012:IPI,
author = "E. Borges and D. C. Menezes and J. P. Braga",
title = "An ill-posed inverse problem in enzymatic kinetics:
{Jack-Bean} urease denaturation by an anionic
surfactant",
journal = j-IJQC,
volume = "112",
number = "19",
pages = "3240--3245",
day = "5",
month = oct,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24163",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:38 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 May 2012",
}
@Article{Belarmino:2012:HBB,
author = "M. K. D. L. Belarmino and N. B. D. Lima and M. N.
Ramos",
title = "Hydrogen bonds between acetylene and formic acid: an
ab initio study",
journal = j-IJQC,
volume = "112",
number = "19",
pages = "3246--3251",
day = "5",
month = oct,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24165",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:38 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Jun 2012",
}
@Article{Calaminici:2012:SDP,
author = "Patrizia Calaminici and Javier Carmona-Espindola and
Gerald Geudtner and Andreas M. K{\"o}ster",
title = "Static and dynamic polarizability of {C$_{540}$}
fullerene",
journal = j-IJQC,
volume = "112",
number = "19",
pages = "3252--3255",
day = "5",
month = oct,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24176",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:38 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Jun 2012",
}
@Article{Morgon:2012:EFP,
author = "Nelson H. Morgon",
title = "Enthalpies of formation of phosphorus and oxygen
compounds determined by the correlation consistent
composite approach",
journal = j-IJQC,
volume = "112",
number = "19",
pages = "3256--3260",
day = "5",
month = oct,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24178",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:38 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 May 2012",
}
@Article{Curotto:2012:DFS,
author = "Ver{\'o}nica Ferraresi Curotto and Reinaldo Pis Diez",
title = "Density functional study on the geometric features and
growing pattern of {B$_n$P$_m$} clusters with $n =
1$--$4$, $m = 1$--$4$, $n + m \leq 5$",
journal = j-IJQC,
volume = "112",
number = "19",
pages = "3261--3268",
day = "5",
month = oct,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24194",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:38 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Jun 2012",
}
@Article{Cardoso:2012:CRS,
author = "Daniely Ver{\^o}nica Viana Cardoso and Luiz Fernando
de Ara{\'u}jo Ferr{\~a}o and Rene Felipe Keidel Spada
and Orlando Roberto-Neto and Francisco Bolivar Correto
Machado",
title = "{O($^3$P) $+$ CH$_3$SH} reactions: Structures,
energetics, and kinetics",
journal = j-IJQC,
volume = "112",
number = "19",
pages = "3269--3275",
day = "5",
month = oct,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24234",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:38 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Jun 2012",
}
@Article{Anonymous:2012:CIVc,
author = "Anonymous",
title = "Cover Image, Volume 112, Issue 19",
journal = j-IJQC,
volume = "112",
number = "19",
pages = "i--ii",
day = "5",
month = oct,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24317",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:38 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Aug 2012",
}
@Article{Anonymous:2012:ICVc,
author = "Anonymous",
title = "Inside Cover, Volume 112, Issue 19",
journal = j-IJQC,
volume = "112",
number = "19",
pages = "iii--iv",
day = "5",
month = oct,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24318",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:38 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Aug 2012",
}
@Article{Zou:2012:BPJ,
author = "Wenli Zou and Michael Filatov and Dieter Cremer",
title = "Bond pseudorotation, {Jahn--Teller}, and
pseudo-{Jahn--Teller} effects in the cyclopentadienyl
cation and its pentahalogeno derivatives",
journal = j-IJQC,
volume = "112",
number = "20",
pages = "3277--3288",
day = "15",
month = oct,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24116",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:46 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 Apr 2012",
}
@Article{Martini:2012:NPP,
author = "Mar{\'\i}a Florencia Martini and Edgardo An{\'\i}bal
Disalvo and M{\'o}nica Pickholz",
title = "Nicotinamide and picolinamide in phospholipid
monolayers",
journal = j-IJQC,
volume = "112",
number = "20",
pages = "3289--3295",
day = "15",
month = oct,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24124",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:46 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 May 2012",
}
@Article{Netz:2012:BDI,
author = "Paulo Augusto Netz",
title = "Benzothiadiazoles as {DNA} intercalators: Docking
and simulation",
journal = j-IJQC,
volume = "112",
number = "20",
pages = "3296--3302",
day = "15",
month = oct,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24174",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:46 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 May 2012",
}
@Article{Fantuzzi:2012:PMI,
author = "F. Fantuzzi and L. Baptista and A. B. Rocha and H. M.
Boechat-Roberty",
title = "Positive molecular ions and ion-neutral complexes in
the gas phase: Structure and stability of
{C$_2$H$_4$O$_2^{+\cdot}$} and {C$_2$H$_4$O$_2^{2+}$}
isomers",
journal = j-IJQC,
volume = "112",
number = "20",
pages = "3303--3311",
day = "15",
month = oct,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24181",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:46 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Jul 2012",
}
@Article{Rupp:2012:FPS,
author = "Caroline Jaskulski Rupp and Jussane Rossato and
Rog{\'e}rio Jos{\'e} Baierle",
title = "First-principles study of oxidized {BC$_2$ N}
nanotubes",
journal = j-IJQC,
volume = "112",
number = "20",
pages = "3312--3319",
day = "15",
month = oct,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24190",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:46 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Jun 2012",
}
@Article{daHora:2012:CSR,
author = "Gabriel Costa A. da Hora and Ricardo L. Longo and
Jo{\~a}o Bosco P. da Silva",
title = "Calculations of structures and reaction energy
profiles of {As$_2$O$_3$} and {As$_4$O$_6$} species by
quantum chemical methods",
journal = j-IJQC,
volume = "112",
number = "20",
pages = "3320--3324",
day = "15",
month = oct,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24196",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:46 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Jun 2012",
}
@Article{deAndrade:2012:PCP,
author = "Paulo Cesar Peres de Andrade",
title = "Probability current in protein electron transfer:
{L{\"o}wdin} population analysis",
journal = j-IJQC,
volume = "112",
number = "20",
pages = "3325--3332",
day = "15",
month = oct,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24197",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:46 MST 2012",
bibsource = "https://www.math.utah.edu/pub/bibnet/authors/l/lowdin-per-olov.bib;
https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Jun 2012",
}
@Article{Carregal:2012:IVS,
author = "Ana Paula Carregal and Moacyr {Comar Jr.} and
St{\^e}nio Nunes Alves and Jo{\~a}o M{\'a}ximo de
Siqueira and Luciana A. Lima and Alex Gutterres
Taranto",
title = "Inverse virtual screening studies of selected natural
compounds from cerrado",
journal = j-IJQC,
volume = "112",
number = "20",
pages = "3333--3340",
day = "15",
month = oct,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24205",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:46 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Jun 2012",
}
@Article{Martini:2012:MDS,
author = "M. Florencia Martini and M{\'o}nica Pickholz",
title = "Molecular dynamics study of uncharged bupivacaine
enantiomers in phospholipid bilayers",
journal = j-IJQC,
volume = "112",
number = "20",
pages = "3341--3345",
day = "15",
month = oct,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24208",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:46 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Jun 2012",
}
@Article{Rodrigues:2012:MOF,
author = "Marcelo O. Rodrigues and Marcos V. de Paula and Kaline
A. Wanderley and Iane B. Vasconcelos and Severino
{Alves Jr.} and Thereza A. Soares",
title = "Metal organic frameworks for drug delivery and
environmental remediation: a molecular docking
approach",
journal = j-IJQC,
volume = "112",
number = "20",
pages = "3346--3355",
day = "15",
month = oct,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24211",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:46 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Jun 2012",
}
@Article{Pinheiro:2012:HMS,
author = "Antonio Anderson Freitas Pinheiro and Alex Gutterres
Taranto and Angelo Am{\^a}ncio Duarte and
Arist{\'o}teles G{\'o}es Neto and Braz Tavares da Hora
J{\'u}nior and Gon{\c{c}}alo Amarante Guimar{\~a}es
Pereira and Manoelito Coelho dos Santos J{\'u}nior and
Sandra Aparecida de Assis",
title = "Homology modeling studies of beta(1,3)-{D}-glucan
synthase of \bioname{Moniliophthora perniciosa}",
journal = j-IJQC,
volume = "112",
number = "20",
pages = "3356--3363",
day = "15",
month = oct,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24212",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:46 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Jun 2012",
}
@Article{Lozano:2012:TMA,
author = "N. B. H. Lozano and K. C. Weber and K. M. Honorio and
R. V. C. Guido and A. D. Andricopulo and A. B. F. Da
Silva",
title = "Theoretical models for the antitrypanosomal activity
of thiosemicarbazone derivatives",
journal = j-IJQC,
volume = "112",
number = "20",
pages = "3364--3370",
day = "15",
month = oct,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24213",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:46 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Jun 2012",
}
@Article{Angelotti:2012:VTI,
author = "W. F. D. Angelotti and W. R. Batista and A. C.
Granato",
title = "Vertical triple ionization with diffusion quantum
{Monte Carlo}",
journal = j-IJQC,
volume = "112",
number = "20",
pages = "3371--3373",
day = "15",
month = oct,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24221",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:46 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Jun 2012",
}
@Article{Turra:2012:NSB,
author = "Kely Medeiros Turra and Kerly Fernanda Mesquita
Pasqualoto and Silvia Berlanga de Moraes Barros",
title = "A novel set of {$\beta$}-{N}-biaryl ether sulfonamide
hydroxamates as potential {MMPs} inhibitors: Molecular
dynamics simulations and molecular properties
evaluation",
journal = j-IJQC,
volume = "112",
number = "20",
pages = "3374--3389",
day = "15",
month = oct,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24222",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:46 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 Jun 2012",
}
@Article{Leite:2012:DBN,
author = "Franco Henrique Andrade Leite and Jos{\'e} Walkimar de
Mesquita Carneiro and Martha Teixeira de Araujo and
Moacyr {Comar Jr.} and Alex Gutterres Taranto",
title = "Docking between natural peroxides and heme group by
parametric method $6$",
journal = j-IJQC,
volume = "112",
number = "20",
pages = "3390--3397",
day = "15",
month = oct,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24247",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:46 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Jun 2012",
}
@Article{Silva:2012:IDT,
author = "Jos{\'e} Rog{\'e}rio Ara{\'u}jo Silva and Jer{\^o}nimo
Lameira and Cl{\'a}udio Nahum Alves",
title = "Insights for design of \bioname{Trypanosoma cruzi}
{GAPDH} inhibitors: a {QM\slash MM MD} study of
1,3-bisphospo-{D}-glyceric acid analogs",
journal = j-IJQC,
volume = "112",
number = "20",
pages = "3398--3402",
day = "15",
month = oct,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24253",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:46 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Jun 2012",
}
@Article{Paixao:2012:TSI,
author = "Nath{\'a}lia Magalh{\~a}es Paix{\~a}o and Lucas
Fagundes Esteves and Cleber Paulo Andrada Anconi and
Clebio Soares {Nascimento Jr.} and Wagner Batista De
Almeida and H{\'e}lio Ferreira Dos Santos and Luiz
Ant{\^o}nio Sodr{\'e} Costa",
title = "Theoretical study of inclusion of a dinuclear
platinum({II}) complex in {$\alpha$}, {$\beta$}, and
{$\gamma$}-cyclodextrins",
journal = j-IJQC,
volume = "112",
number = "20",
pages = "3403--3408",
day = "15",
month = oct,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24271",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:46 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Jul 2012",
}
@Article{Malbouisson:2012:QMH,
author = "Luiz A. C. Malbouisson and Micael D. de Andrade and
Antonio M. de C. Sobrinho",
title = "Quadrupole moment of the hydrogen fluoride using the
multireference {Hartree--Fock CI} method",
journal = j-IJQC,
volume = "112",
number = "20",
pages = "3409--3413",
day = "15",
month = oct,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24272",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:46 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Jul 2012",
}
@Article{dosSantos:2012:MMB,
author = "Lu{\'\i}sa Silva Nangi dos Santos and Milton Taidi
Sonoda and Roseli Aparecida da Silva Gomes and
Odon{\'\i}rio {Abrah{\~a}o, Jr.}",
title = "Molecular modeling of bioactive neuropeptides:
Substrates of angiotensin {I}-converting enzyme",
journal = j-IJQC,
volume = "112",
number = "20",
pages = "3414--3420",
day = "15",
month = oct,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24276",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:46 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Jul 2012",
}
@Article{Leite:2012:PSD,
author = "Thays C. M. Leite and Ana L. F. de Barros and Glaucio
B. Ferreira and Antonio C. O. Guerra and C{\'a}ssia C.
Turci",
title = "Photoabsorption spectroscopy of dimethyl sulfoxide at
the {O1s}, {C1s}, {S2s}, and {S2p} regions: a
comparison with acetone",
journal = j-IJQC,
volume = "112",
number = "20",
pages = "3421--3433",
day = "15",
month = oct,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24285",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:46 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Aug 2012",
}
@Article{Barboza:2012:TDB,
author = "Cristina Aparecida Barboza and Pedro Antonio Muniz
Vazquez and Desmond Mac-Leod Carey and Ramiro
Arratia-Perez",
title = "A {TD--DFT} basis set and density functional
assessment for the calculation of electronic excitation
energies of fluorene",
journal = j-IJQC,
volume = "112",
number = "20",
pages = "3434--3438",
day = "15",
month = oct,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24300",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:46 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 Jul 2012",
}
@Article{Anonymous:2012:CIVd,
author = "Anonymous",
title = "Cover Image, Volume 112, Issue 20",
journal = j-IJQC,
volume = "112",
number = "20",
pages = "i--ii",
day = "15",
month = oct,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24322",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:46 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 Sep 2012",
}
@Article{Anonymous:2012:ICVd,
author = "Anonymous",
title = "Inside Cover, Volume 112, Issue 20",
journal = j-IJQC,
volume = "112",
number = "20",
pages = "iii--iv",
day = "15",
month = oct,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24323",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:46 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 Sep 2012",
}
@Article{Alvarez-Idaboy:2012:SIM,
author = "J. Ra{\'u}l {\'A}lvarez-Idaboy and Marcelo Galv{\'a}n
and Alberto Vela and Claudio M. Zicovich-Wilson",
title = "Special {Issue}: {Mexican Theoretical Physical
Chemistry Meetings}",
journal = j-IJQC,
volume = "112",
number = "21",
pages = "3439--3440",
day = "5",
month = nov,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24324",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:53 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Sep 2012",
}
@Article{Perez-Gonzalez:2012:SAM,
author = "Adriana P{\'e}rez-Gonz{\'a}lez and Annia Galano",
title = "On the {$^\cdot$OH} and {$^\cdot$OOH} scavenging
activity of 3-methyl-1-pyridin-2-yl-5-pyrazolone:
Comparisons with its parent compound, edaravone",
journal = j-IJQC,
volume = "112",
number = "21",
pages = "3441--3448",
day = "5",
month = nov,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24046",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:53 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Mar 2012",
}
@Article{Rebollar-Zepeda:2012:FPC,
author = "Aida Mariana Rebollar-Zepeda and Annia Galano",
title = "First principles calculations of {pK$_a$} values of
amines in aqueous solution: Application to
neurotransmitters",
journal = j-IJQC,
volume = "112",
number = "21",
pages = "3449--3460",
day = "5",
month = nov,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24048",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:53 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 Mar 2012",
}
@Article{Carmona-Espindola:2012:SDF,
author = "Javier Carmona-Esp{\'\i}ndola and Roberto
Flores-Moreno and Andreas M. K{\"o}ster",
title = "Static and dynamic first hyperpolarizabilities from
time-dependent auxiliary density perturbation theory",
journal = j-IJQC,
volume = "112",
number = "21",
pages = "3461--3471",
day = "5",
month = nov,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24082",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:53 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Apr 2012",
}
@Article{Leon-Carmona:2012:FRS,
author = "Jorge Rafael Le{\'o}n-Carmona and Annia Galano",
title = "Free radical scavenging activity of caffeine's
metabolites",
journal = j-IJQC,
volume = "112",
number = "21",
pages = "3472--3478",
day = "5",
month = nov,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24084",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:53 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Apr 2012",
}
@Article{Castaneda-Arriaga:2012:IMD,
author = "Romina Casta{\~n}eda-Arriaga and J. Raul
Alvarez-Idaboy",
title = "Influence of the methylation degree on the rate
constants of the {$^\cdot$OH} addition to alkenes and
its temperature dependence",
journal = j-IJQC,
volume = "112",
number = "21",
pages = "3479--3483",
day = "5",
month = nov,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24109",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:53 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "9 Apr 2012",
}
@Article{Ramirez-Solis:2012:NVE,
author = "Alejandro Ram{\'\i}rez-Sol{\'\i}s and Laurent Maron",
title = "Nonharmonic vibrational effects in {HgClOH}: an {MP2}
{Born--Oppenheimer} molecular dynamics study",
journal = j-IJQC,
volume = "112",
number = "21",
pages = "3484--3489",
day = "5",
month = nov,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24123",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:53 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "9 Apr 2012",
}
@Article{Orgaz:2012:HHI,
author = "Emilio Orgaz and Andrea Aburto",
title = "Hydrogen--hydrogen interaction in the
{LaNiInH$_{4\slash 3}$} hydride",
journal = j-IJQC,
volume = "112",
number = "21",
pages = "3490--3497",
day = "5",
month = nov,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24139",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:53 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Apr 2012",
}
@Article{Sanchez-Castellanos:2012:PES,
author = "M. S{\'a}nchez-Castellanos and R. Lemus and M.
Carvajal and F. P{\'e}rez-Bernal",
title = "The potential energy surface of {CO$_2$} from an
algebraic approach",
journal = j-IJQC,
volume = "112",
number = "21",
pages = "3498--3507",
day = "5",
month = nov,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24141",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:53 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 May 2012",
}
@Article{Cordova-Gomez:2012:MRC,
author = "Moises Cordova-Gomez and Cristina Iuga and Juan
Ra{\'u}l Alvarez-Idaboy",
title = "Mechanisms and rate constants in the atmospheric
oxidation of saturated esters by hydroxyl radicals: a
theoretical study",
journal = j-IJQC,
volume = "112",
number = "21",
pages = "3508--3515",
day = "5",
month = nov,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24149",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:53 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 May 2012",
}
@Article{Tenorio:2012:DAE,
author = "Francisco J. Tenorio and Roberto Sato-Berr{\'u} and
Jos{\'e} M. Saniger and Ana Mart{\'\i}nez",
title = "Is the donor--acceptor electronegativity a good
indicator for the surface enhanced {Raman} scattering
({SERS})?",
journal = j-IJQC,
volume = "112",
number = "21",
pages = "3516--3524",
day = "5",
month = nov,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24153",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:53 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 May 2012",
}
@Article{delaLuz:2012:TDE,
author = "Alexander P{\'e}rez de la Luz and Cristina Iuga and
Juan Ra{\'u}l Alvarez-Idaboy and Elba Ort{\'\i}z and
Annik Vivier-Bunge",
title = "Tropospheric degradation of ethylene glycol monovinyl
and divinyl ethers: a mechanistic and kinetic study",
journal = j-IJQC,
volume = "112",
number = "21",
pages = "3525--3534",
day = "5",
month = nov,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24159",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:53 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 May 2012",
}
@Article{Ramirez-Solis:2012:ESA,
author = "A. Ram{\'\i}rez-Sol{\'\i}s",
title = "The electronic spectrum of {AgBr$_2$}: Ab initio
benchmark calculations on the {$^2\Pi_u$} and
{$^2\Sigma_u^+$} charge transfer states including
spin-orbit effects",
journal = j-IJQC,
volume = "112",
number = "21",
pages = "3535--3542",
day = "5",
month = nov,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24183",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:53 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 May 2012",
}
@Article{Zicovich-Wilson:2012:BWT,
author = "Claudio M. Zicovich-Wilson and Alessandro Erba",
title = "Beyond {Wigner}'s theorems: the role of symmetry
equivalences in quantum systems",
journal = j-IJQC,
volume = "112",
number = "21",
pages = "3543--3551",
day = "5",
month = nov,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24184",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:53 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Jun 2012",
}
@Article{Nieto-Malagon:2012:EPE,
author = "Guillermo Nieto-Malag{\'o}n and Julio M.
Hern{\'a}ndez-P{\'e}rez and Rubicelia Vargas and Jorge
Garza",
title = "Electrostatic potential effects of
{$\beta$}-cyclodextrin on optical properties of the
4-dimethyl-aminobenzonitrile",
journal = j-IJQC,
volume = "112",
number = "21",
pages = "3552--3557",
day = "5",
month = nov,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24186",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:53 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Jun 2012",
}
@Article{Anonymous:2012:CIVe,
author = "Anonymous",
title = "Cover Image, Volume 112, Issue 21",
journal = j-IJQC,
volume = "112",
number = "21",
pages = "i--ii",
day = "5",
month = nov,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24330",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:53 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Sep 2012",
}
@Article{Anonymous:2012:ICVe,
author = "Anonymous",
title = "Inside Cover, Volume 112, Issue 21",
journal = j-IJQC,
volume = "112",
number = "21",
pages = "iii--iv",
day = "5",
month = nov,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24331",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:53 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Sep 2012",
}
@Article{Ramirez-Solis:2012:MSA,
author = "A. Ram{\'\i}rez-Sol{\'\i}s",
title = "The molecular structure of {AgBr$_2$} and
{AgBr$_2^+$}. {A} benchmark {CASSCF}, {CASPT2}, and
averaged coupled pair functional study",
journal = j-IJQC,
volume = "112",
number = "22",
pages = "3559--3563",
day = "15",
month = nov,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24167",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:58 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 May 2012",
}
@Article{Mendez:2012:SBB,
author = "Mariano M{\'e}ndez and Andr{\'e}s Cedillo",
title = "Stability and bonding in the {borane--H$_2$}
complexes",
journal = j-IJQC,
volume = "112",
number = "22",
pages = "3564--3569",
day = "15",
month = nov,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24188",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:58 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Jun 2012",
}
@Article{Durand-Niconoff:2012:RBL,
author = "Jos{\'e} S. Durand-Niconoff and Luis Cruz-Kuri and
Jes{\'u}s S. Cruz-S{\'a}nchez and Myrna H. Matus and
Fernando R. Ramos-Morales",
title = "Relationship between local reactivity indices and the
{Hammett} constant for isatoic anhydride and its
derivatives",
journal = j-IJQC,
volume = "112",
number = "22",
pages = "3570--3577",
day = "15",
month = nov,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24195",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:58 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Jun 2012",
}
@Article{Esquivel:2012:CPT,
author = "Rodolfo O. Esquivel and Moyocoyani
Molina-Esp{\'\i}ritu and Jes{\'u}s S. Dehesa and Juan
Carlos Angulo and Juan Antol{\'\i}n",
title = "Concurrent phenomena at the transition region of
selected elementary chemical reactions: an
information-theoretical complexity analysis",
journal = j-IJQC,
volume = "112",
number = "22",
pages = "3578--3586",
day = "15",
month = nov,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24219",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:58 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Jun 2012",
}
@Article{Santillan-Vargas:2012:DFT,
author = "Hilda Santill{\'a}n-Vargas and Jos{\'e}-Zeferino
Ram{\'\i}rez and Jorge Garza and Rubicelia Vargas",
title = "Density-functional-theory study of
{$\alpha$}-cyclodextrin inclusion complexes",
journal = j-IJQC,
volume = "112",
number = "22",
pages = "3587--3593",
day = "15",
month = nov,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24225",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:58 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Jul 2012",
}
@Article{delCampo:2012:RDG,
author = "Jorge M. del Campo and Jos{\'e} L. G{\'a}zquez and
Rodrigo J. Alvarez-Mendez and Alberto Vela",
title = "The reduced density gradient in atoms",
journal = j-IJQC,
volume = "112",
number = "22",
pages = "3594--3598",
day = "15",
month = nov,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24241",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:58 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Jun 2012",
}
@Article{Valencia:2012:RMH,
author = "Diego Valencia and Laura Pe{\~n}a and Isidoro
Garc{\'\i}a-Cruz",
title = "Reaction mechanism of hydrogenation and direct
desulfurization routes of dibenzothiophene-like
compounds: a density functional theory study",
journal = j-IJQC,
volume = "112",
number = "22",
pages = "3599--3605",
day = "15",
month = nov,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24242",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:58 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Jun 2012",
}
@Article{Aburto:2012:HSO,
author = "Andrea Aburto and Emilio Orgaz",
title = "Hydrogen site occupation and electronic structure in
the {La$_2$Ni$_2$In} intermetallic and hydrides",
journal = j-IJQC,
volume = "112",
number = "22",
pages = "3606--3611",
day = "15",
month = nov,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24243",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:58 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 Jun 2012",
}
@Article{Ireta:2012:MES,
author = "Joel Ireta",
title = "Microsolvation effects on the stability of polyalanine
in extended and polyproline {II} conformation",
journal = j-IJQC,
volume = "112",
number = "22",
pages = "3612--3617",
day = "15",
month = nov,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24246",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:58 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Jun 2012",
}
@Article{Aparicio:2012:SSI,
author = "Felipe Aparicio and Nelly Gonz{\'a}lez-Rivas and Joel
Ireta and Arturo Rojo and Laura I. Escobar and
Andr{\'e}s Cedillo and Marcelo Galv{\'a}n",
title = "Soft--soft interactions in the protein--protein
recognition process: the {K$^+$} channel-charybdotoxin
case",
journal = j-IJQC,
volume = "112",
number = "22",
pages = "3618--3623",
day = "15",
month = nov,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24278",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:58 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Jul 2012",
}
@Article{Calaminici:2012:CMG,
author = "Patrizia Calaminici and Victor Daniel
Dom{\'\i}nguez-Soria and Andreas M. K{\"o}ster",
title = "Comparison of molecular graphs of {Li$_n$}, {Na$_n$}
and {Cu$_n$} ($n = 2$--$5$) clusters obtained from the
density and the molecular electrostatic potential",
journal = j-IJQC,
volume = "112",
number = "22",
pages = "3624--3629",
day = "15",
month = nov,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24288",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:58 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Jul 2012",
}
@Article{Ho:2012:TSA,
author = "Minhhuy H{\^o} and Ram{\'o}n Hern{\'a}ndez-Lamoneda",
title = "Theoretical study of the agostic bond in {Me$_2$
Al(tBu$_2$ pz)$_2$Li(THF)}",
journal = j-IJQC,
volume = "112",
number = "22",
pages = "3630--3636",
day = "15",
month = nov,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24294",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:58 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
note = "See \cite{Ho:2014:CTS}.",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Jul 2012",
}
@Article{Franco-Perez:2012:UVP,
author = "Marco Franco-P{\'e}rez and Luis I. Reyes-Garc{\'\i}a
and Rosario Moya-Hern{\'a}ndez and Rodolfo
G{\'o}mez-Balderas",
title = "{UV}--Visible properties of oxicams in solution: a
{TD--DFT} and experimental study",
journal = j-IJQC,
volume = "112",
number = "22",
pages = "3637--3645",
day = "15",
month = nov,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24298",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:58 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Jul 2012",
}
@Article{Briones-Jurado:2012:DFT,
author = "Claudia Briones-Jurado and Pablo de la Mora and Esther
Agacino-Vald{\'e}s",
title = "Density functional theory study of {Au$_n$} ($n =
1$--$5$) clusters supported on montmorillonite",
journal = j-IJQC,
volume = "112",
number = "22",
pages = "3646--3654",
day = "15",
month = nov,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24308",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:58 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Aug 2012",
}
@Article{Bravo-Perez:2012:TSC,
author = "Graciela Bravo-P{\'e}rez and Humberto Saint-Martin",
title = "A theoretical study of the confinement of methane in
water clusters",
journal = j-IJQC,
volume = "112",
number = "22",
pages = "3655--3660",
day = "15",
month = nov,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24315",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:58 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Aug 2012",
}
@Article{Anonymous:2012:CIVf,
author = "Anonymous",
title = "Cover Image, Volume 112, Issue 22",
journal = j-IJQC,
volume = "112",
number = "22",
pages = "i--ii",
day = "15",
month = nov,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24342",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:58 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Oct 2012",
}
@Article{Anonymous:2012:ICVf,
author = "Anonymous",
title = "Inside Cover, Volume 112, Issue 22",
journal = j-IJQC,
volume = "112",
number = "22",
pages = "iii--iv",
day = "15",
month = nov,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24343",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:09:58 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Oct 2012",
}
@Article{Jacob:2012:SDF,
author = "Christoph R. Jacob and Markus Reiher",
title = "Spin in density-functional theory",
journal = j-IJQC,
volume = "112",
number = "23",
pages = "3661--3684",
day = "5",
month = dec,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24309",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:10:04 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Aug 2012",
}
@Article{Ji:2012:TSR,
author = "Dafang Ji and Yongcheng Wang and Yanzi Jin and Lngling
Lv and Cuilan Wang and Jingyan Nian",
title = "A two-state reactivity rationale for the reaction of
{Ta} atom with acetonitrile in the gas phase",
journal = j-IJQC,
volume = "112",
number = "23",
pages = "3685--3690",
day = "5",
month = dec,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.23287",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:10:04 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Mar 2012",
}
@Article{Kabanda:2012:CPA,
author = "Mwadham M. Kabanda and Liliana Mammino",
title = "The conformational preferences of acylphloroglucinols
--- a promising class of biologically active
compounds",
journal = j-IJQC,
volume = "112",
number = "23",
pages = "3691--3702",
day = "5",
month = dec,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24012",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:10:04 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Feb 2012",
}
@Article{Alexander:2012:VEH,
author = "Steven A. Alexander and Robert L. Coldwell",
title = "Vibrational energies of {H$_2^+$} using fully
nonadiabatic wavefunctions",
journal = j-IJQC,
volume = "112",
number = "23",
pages = "3703--3705",
day = "5",
month = dec,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24039",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:10:04 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Mar 2012",
}
@Article{Hassanabadi:2012:AAV,
author = "H. Hassanabadi and B. H. Yazarloo and S. Zarrinkamar
and M. Solaimani",
note = "See comment \cite{Ferdjaoui:2019:CAA} reply \cite{Hassanabadi:2019:RCA}.",
title = "Approximate analytical versus numerical solutions of
{Schr{\"o}dinger} equation under molecular {Hua}
potential",
journal = j-IJQC,
volume = "112",
number = "23",
pages = "3706--3710",
day = "5",
month = dec,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24064",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:10:04 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 Mar 2012",
}
@Article{Buck:2012:MMI,
author = "Henk M. Buck",
title = "Mechanistic models for the intramolecular
hydroxycarbene--formaldehyde conversion and their
intermolecular interactions: Theory and chemistry of
radicals, mono-, and dications of hydroxycarbene and
related configurations",
journal = j-IJQC,
volume = "112",
number = "23",
pages = "3711--3719",
day = "5",
month = dec,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24127",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:10:04 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Apr 2012",
}
@Article{Anonymous:2012:CIVg,
author = "Anonymous",
title = "Cover Image, Volume 112, Issue 23",
journal = j-IJQC,
volume = "112",
number = "23",
pages = "i--ii",
day = "5",
month = dec,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24348",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 8 09:10:04 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 Oct 2012",
}
@Article{Ohrn:2012:SIS,
author = "N. Y. {\"O}hrn and J. R. Sabin",
title = "Special Issue: 2012 {Sanibel Symposium}",
journal = j-IJQC,
volume = "112",
number = "24",
pages = "3721--3721",
day = "15",
month = dec,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24346",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 23 10:10:31 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "9 Nov 2012",
remark = "Proceedings of the 2012 Sanibel Symposium.",
}
@Article{Ritchie:2012:APS,
author = "Burke Ritchie and Charles A. Weatherford",
title = "Algebra of physical space and the geometric spacetime
solution of {Dirac}'s equation",
journal = j-IJQC,
volume = "112",
number = "24",
pages = "3722--3728",
day = "15",
month = dec,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24156",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 23 10:10:31 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 May 2012",
remark = "Proceedings of the 2012 Sanibel Symposium.",
}
@Article{Mora:2012:DFT,
author = "Jose R. Mora and Jesus Lezama and Neydher Berroteran
and Tania Cordova and Gabriel Chuchani",
title = "Density functional theory and ab initio study on the
reaction mechanisms of the homogeneous, unimolecular
elimination kinetics of selected 1-chloroalkenes in the
gas phase",
journal = j-IJQC,
volume = "112",
number = "24",
pages = "3729--3738",
day = "15",
month = dec,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24175",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 23 10:10:31 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 May 2012",
remark = "Proceedings of the 2012 Sanibel Symposium.",
}
@Article{Patel:2012:RPI,
author = "Vishesha Patel and Svetlana A. Malinovskaya",
title = "Realization of population inversion under nonadiabatic
conditions induced by the coupling between vibrational
modes via {Raman} fields",
journal = j-IJQC,
volume = "112",
number = "24",
pages = "3739--3743",
day = "15",
month = dec,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24198",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 23 10:10:31 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Jun 2012",
remark = "Proceedings of the 2012 Sanibel Symposium.",
}
@Article{Malinovsky:2012:GSQ,
author = "Vladimir S. Malinovsky and Sergey Rudin",
title = "Geometric single-qubit gates for an electron spin in a
quantum dot",
journal = j-IJQC,
volume = "112",
number = "24",
pages = "3744--3749",
day = "15",
month = dec,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24202",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 23 10:10:31 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Jun 2012",
remark = "Proceedings of the 2012 Sanibel Symposium.",
}
@Article{Komatsu:2012:CPN,
author = "Yu Komatsu and Masaki Fukuda and Hironao Yamada and
Shuhei Kawamoto and Takeshi Miyakawa and Ryota Morikawa
and Masako Takasu and Satoshi Yokojima and Satoshi
Akanuma and Akihiko Yamagishi",
title = "Constructing protein nano-fiber and estimation of the
electronic state around metal ions",
journal = j-IJQC,
volume = "112",
number = "24",
pages = "3750--3755",
day = "15",
month = dec,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24206",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 23 10:10:31 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Jun 2012",
remark = "Proceedings of the 2012 Sanibel Symposium.",
}
@Article{Takano:2012:DFS,
author = "Yu Takano and Orio Okuyama and Yasuteru Shigeta and
Haruki Nakamura",
title = "Density functional studies of the structural variety
of the {Cu$_2$S$_2$} core of the {Cu$_A$} site",
journal = j-IJQC,
volume = "112",
number = "24",
pages = "3756--3762",
day = "15",
month = dec,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24214",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 23 10:10:31 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Jun 2012",
remark = "Proceedings of the 2012 Sanibel Symposium.",
}
@Article{Anne:2012:CRP,
author = "Fr{\'e}d{\'e}ric B. Anne and Nicolas Galland and Denis
Jacquemin",
title = "Computing redox potentials for dyes used in $p$-type
dye-sensitized solar cells",
journal = j-IJQC,
volume = "112",
number = "24",
pages = "3763--3768",
day = "15",
month = dec,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24215",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 23 10:10:31 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Jun 2012",
remark = "Proceedings of the 2012 Sanibel Symposium.",
}
@Article{Seybold:2012:TEA,
author = "Paul G. Seybold and W. C. Kreye",
title = "Theoretical estimation of the acidities of alcohols
and azoles in gas phase, {DMSO}, and water",
journal = j-IJQC,
volume = "112",
number = "24",
pages = "3769--3776",
day = "15",
month = dec,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24216",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 23 10:10:31 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "9 Jun 2012",
remark = "Proceedings of the 2012 Sanibel Symposium.",
}
@Article{Onishi:2012:MDN,
author = "Taku Onishi",
title = "A material design on new sodium ion conductor for
sodium-sulfur battery. {I}. {NaAlO(CN)$_2$} and
{Na$_x$Al$_{1-x/3}$ (CN)$_3$} perovskite",
journal = j-IJQC,
volume = "112",
number = "24",
pages = "3777--3781",
day = "15",
month = dec,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24217",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 23 10:10:31 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Jun 2012",
remark = "Proceedings of the 2012 Sanibel Symposium.",
}
@Article{Chun:2012:BTS,
author = "Paul W. Chun",
title = "Beyond the thermal set point: Significance of the
compensatory temperatures of water vapor condensation
in biological interactions",
journal = j-IJQC,
volume = "112",
number = "24",
pages = "3782--3790",
day = "15",
month = dec,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24218",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 23 10:10:31 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Jun 2012",
remark = "Proceedings of the 2012 Sanibel Symposium.",
}
@Article{Kawaguchi:2012:MDA,
author = "Kazutomo Kawaguchi and Hiroyuki Takagi and Masashi
Iwayama and Megumi Nishimura and Takeshi Miyakawa and
Hiroaki Saito and Masako Takasu and Hidemi Nagao",
title = "Molecular dynamics analyses of the dissociation
process of {ADP} from {Hsp90}",
journal = j-IJQC,
volume = "112",
number = "24",
pages = "3791--3795",
day = "15",
month = dec,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24229",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 23 10:10:31 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 Jun 2012",
remark = "Proceedings of the 2012 Sanibel Symposium.",
}
@Article{Cancio:2012:LBM,
author = "A. C. Cancio and Chris E. Wagner and Shaun A. Wood",
title = "{Laplacian}-based models for the exchange energy",
journal = j-IJQC,
volume = "112",
number = "24",
pages = "3796--3806",
day = "15",
month = dec,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24230",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 23 10:10:31 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Jun 2012",
remark = "Proceedings of the 2012 Sanibel Symposium.",
}
@Article{Cordova-Sintjago:2012:MDL,
author = "Tania C{\'o}rdova-Sintjago and Rajeev Sakhuja and
Krishnakanth Kondabolu and Clinton E. Canal and Raymond
G. Booth",
title = "Molecular determinants for ligand binding at serotonin
{5-HT$_{2A}$} and {5-HT$_{2C}$ GPCRs}: Experimental
affinity results analyzed by molecular modeling and
ligand docking studies",
journal = j-IJQC,
volume = "112",
number = "24",
pages = "3807--3814",
day = "15",
month = dec,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24237",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 23 10:10:31 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 Jun 2012",
remark = "Proceedings of the 2012 Sanibel Symposium.",
}
@Article{Pena:2012:UTE,
author = "J. J. Pe{\~n}a and J. Morales and J.
Garc{\'\i}a-Mart{\'\i}nez and J. Garc{\'\i}a-Ravelo",
title = "Unified treatment of exactly solvable quantum
potentials with confluent hypergeometric
eigenfunctions: Generalized potentials",
journal = j-IJQC,
volume = "112",
number = "24",
pages = "3815--3821",
day = "15",
month = dec,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24238",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 23 10:10:31 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Jun 2012",
remark = "Proceedings of the 2012 Sanibel Symposium.",
}
@Article{Boettger:2012:TCZ,
author = "Jonathan C. Boettger",
title = "Theoretical calculation of the zero-temperature
isotherm and phase stability of silver up to {2 Gbar}
using the linear combinations of {Gaussian} type
orbitals method",
journal = j-IJQC,
volume = "112",
number = "24",
pages = "3822--3828",
day = "15",
month = dec,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24239",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 23 10:10:31 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 Jun 2012",
remark = "Proceedings of the 2012 Sanibel Symposium.",
}
@Article{Fukushima:2012:MDA,
author = "Kimichika Fukushima and Yukio Ugawa and Hiroshi Endo
and Yoshihisa Shindo and Isao Tatewaki and Kazuo Haga
and Masaaki Inoue",
title = "Molecular dynamics approach to sodium-water reaction
compensating macroscopic heat and mass flow dynamics
for {LMFBR} safety",
journal = j-IJQC,
volume = "112",
number = "24",
pages = "3829--3833",
day = "15",
month = dec,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24240",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 23 10:10:31 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 Jun 2012",
remark = "Proceedings of the 2012 Sanibel Symposium.",
}
@Article{Saito:2012:MDSb,
author = "Hiroaki Saito and Masashi Iwayama and Hiroyuki Takagi
and Megumi Nishimura and Takeshi Miyakawa and Kazutomo
Kawaguchi and Masako Takasu and Taku Mizukami and
Hidemi Nagao",
title = "Molecular dynamics study of gramicidin {A} in lipid
bilayer: Structure and lateral pressure profile",
journal = j-IJQC,
volume = "112",
number = "24",
pages = "3834--3839",
day = "15",
month = dec,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24248",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 23 10:10:31 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Jun 2012",
remark = "Proceedings of the 2012 Sanibel Symposium.",
}
@Article{Dolgounitcheva:2012:EDE,
author = "Olga Dolgounitcheva and Viatcheslav G. Zakrzewski and
Joseph Vincent Ortiz",
title = "Electron detachment energies of aqueous and cluster
halide anions from electron propagator calculations
with the polarizable continuum model",
journal = j-IJQC,
volume = "112",
number = "24",
pages = "3840--3848",
day = "15",
month = dec,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24254",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 23 10:10:31 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Jun 2012",
remark = "Proceedings of the 2012 Sanibel Symposium.",
}
@Article{Yamaguchi:2012:SHM,
author = "K. Yamaguchi and S. Yamanaka and H. Isobe and K.
Tanaka and N. Ueyama",
title = "Spin {Hamiltonian} models for artificial and native
water splitting systems revealed by hybrid {DFT}
calculations. {Oxygen} activation by high-valent {Mn}
and {Ru} ions",
journal = j-IJQC,
volume = "112",
number = "24",
pages = "3849--3866",
day = "15",
month = dec,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24270",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 23 10:10:31 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Jul 2012",
remark = "Proceedings of the 2012 Sanibel Symposium.",
}
@Article{Zhang:2012:CMW,
author = "Yuchi Zhang and Dmitri S. Kilin",
title = "Computational modeling of wet {TiO$_2$} (001) anatase
surfaces functionalized by transition metal doping",
journal = j-IJQC,
volume = "112",
number = "24",
pages = "3867--3873",
day = "15",
month = dec,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24289",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 23 10:10:31 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 Jul 2012",
remark = "Proceedings of the 2012 Sanibel Symposium.",
}
@Article{Jensen:2012:ATF,
author = "Stephanie Jensen and Dmitri Kilin",
title = "Anatase (100) thin film surface computational model
for photoelectrochemical cell",
journal = j-IJQC,
volume = "112",
number = "24",
pages = "3874--3878",
day = "15",
month = dec,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24290",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 23 10:10:31 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Jul 2012",
remark = "Proceedings of the 2012 Sanibel Symposium.",
}
@Article{Chen:2012:CSD,
author = "Jiangchao Chen and Andrew Schmitz and Dmitri S.
Kilin",
title = "Computational simulation of the $p$-$n$ doped silicon
quantum dot",
journal = j-IJQC,
volume = "112",
number = "24",
pages = "3879--3888",
day = "15",
month = dec,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24291",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 23 10:10:31 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Aug 2012",
remark = "Proceedings of the 2012 Sanibel Symposium.",
}
@Article{Yao:2012:OPH,
author = "Ge Yao and Mary T. Berry and P. Stanley May and Dmitri
S. Kilin",
title = "Optical properties of host material for phosphor
computational modeling",
journal = j-IJQC,
volume = "112",
number = "24",
pages = "3889--3895",
day = "15",
month = dec,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24292",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 23 10:10:31 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Jul 2012",
remark = "Proceedings of the 2012 Sanibel Symposium.",
}
@Article{Meng:2012:SHD,
author = "Qingguo Meng and P. Stanley May and Mary T. Berry and
Dmitri Kilin",
title = "Sequential hydrogen dissociation from a charged
{Pt$_{13}$H$_{24}$} cluster modeled by ab initio
molecular dynamics",
journal = j-IJQC,
volume = "112",
number = "24",
pages = "3896--3903",
day = "15",
month = dec,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24301",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 23 10:10:31 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Aug 2012",
remark = "Proceedings of the 2012 Sanibel Symposium.",
}
@Article{Anonymous:2012:CIVh,
author = "Anonymous",
title = "Cover Image, Volume 112, Issue 24",
journal = j-IJQC,
volume = "112",
number = "24",
pages = "i--ii",
day = "15",
month = dec,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24349",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 23 10:10:31 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "9 Nov 2012",
remark = "Proceedings of the 2012 Sanibel Symposium.",
}
@Article{Anonymous:2012:ICVg,
author = "Anonymous",
title = "Inside {Cover}, {Volume} 112, {Issue} 24",
journal = j-IJQC,
volume = "112",
number = "24",
pages = "iii--iv",
day = "15",
month = dec,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24359",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 23 10:10:31 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "9 Nov 2012",
remark = "Proceedings of the 2012 Sanibel Symposium.",
}
@Article{Cavalleri:2013:QCR,
author = "Matteo Cavalleri",
title = "Quantum chemistry reloaded",
journal = j-IJQC,
volume = "113",
number = "1",
pages = "1--1",
day = "5",
month = jan,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24364",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 23 10:10:39 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Nov 2012",
}
@Article{Swart:2013:SSB,
author = "Marcel Swart",
title = "Spin states of (bio)inorganic systems: Successes and
pitfalls",
journal = j-IJQC,
volume = "113",
number = "1",
pages = "2--7",
day = "5",
month = jan,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24255",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 23 10:10:39 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Jul 2012",
}
@Article{Haag:2013:RTQ,
author = "Moritz P. Haag and Markus Reiher",
title = "Real-time quantum chemistry",
journal = j-IJQC,
volume = "113",
number = "1",
pages = "8--20",
day = "5",
month = jan,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24336",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 23 10:10:39 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Oct 2012",
}
@Article{Hill:2013:GBS,
author = "J. Grant Hill",
title = "{Gaussian} basis sets for molecular applications",
journal = j-IJQC,
volume = "113",
number = "1",
pages = "21--34",
day = "5",
month = jan,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24355",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 23 10:10:39 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Oct 2012",
}
@Article{Cheng:2013:ISH,
author = "Cheng Cheng and Li Sheng",
title = "Ab-Initio study of helium--small carbon cage systems",
journal = j-IJQC,
volume = "113",
number = "1",
pages = "35--38",
day = "5",
month = jan,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24303",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 23 10:10:39 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Aug 2012",
}
@Article{Chou:2013:TDS,
author = "Chia-Chun Chou and Robert E. Wyatt",
title = "Time-dependent {Schr{\"o}dinger} equation with
{Markovian} outgoing wave boundary conditions:
{Applications} to quantum tunneling dynamics and
photoionization",
journal = j-IJQC,
volume = "113",
number = "1",
pages = "39--44",
day = "5",
month = jan,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24005",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 23 10:10:39 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Feb 2012",
}
@Article{daSilva:2013:APD,
author = "Lu{\'\i}s Pinto da Silva and Joaquim C. G. Esteves da
Silva",
title = "Analysis of the performance of {DFT} functionals in
the study of light emission by oxyluciferin analogs",
journal = j-IJQC,
volume = "113",
number = "1",
pages = "45--51",
day = "5",
month = jan,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24014",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 23 10:10:39 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 Feb 2012",
}
@Article{Ramirez:2013:NAD,
author = "Guillermo Ram{\'\i}rez and Rafael L{\'o}pez and
Ignacio Ema and Jaime Fern{\'a}ndez Rico",
title = "A note on atomic density",
journal = j-IJQC,
volume = "113",
number = "1",
pages = "52--55",
day = "5",
month = jan,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24044",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 23 10:10:39 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Mar 2012",
}
@Article{Yadav:2013:RHP,
author = "Amarjeet Yadav and P. C. Mishra",
title = "Reactivities of hydroxyl and perhydroxyl radicals
toward cytosine and thymine: a comparative study",
journal = j-IJQC,
volume = "113",
number = "1",
pages = "56--62",
day = "5",
month = jan,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24050",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 23 10:10:39 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Mar 2012",
}
@Article{Kroger:2013:CSH,
author = "Jessica L. Kroger and Joel R. Fried and Adam A.
Skelton",
title = "Computational simulations of hydrolysis of phosphazene
oligomer utilizing atom-centered density matrix
propagation",
journal = j-IJQC,
volume = "113",
number = "1",
pages = "63--70",
day = "5",
month = jan,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24137",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 23 10:10:39 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Apr 2012",
}
@Article{Gebremedhin:2013:CTR,
author = "Daniel Gebremedhin and Charles Weatherford",
title = "Canonical two-range addition theorem for {Slater}-type
orbitals",
journal = j-IJQC,
volume = "113",
number = "1",
pages = "71--75",
day = "5",
month = jan,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24319",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 23 10:10:39 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 Aug 2012",
}
@Article{Proud:2013:APE,
author = "Adam J. Proud and Michael P. Walker and Jason K.
Pearson",
title = "The analysis of polarization effects on the
interelectronic separations in the atoms and molecules
of the {G1} test set",
journal = j-IJQC,
volume = "113",
number = "1",
pages = "76--82",
day = "5",
month = jan,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24282",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 23 10:10:39 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Jul 2012",
}
@Article{Anonymous:2013:CIVa,
author = "Anonymous",
title = "Cover Image, Volume 113, Issue 1",
journal = j-IJQC,
volume = "113",
number = "1",
pages = "i--ii",
day = "5",
month = jan,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24365",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 23 10:10:39 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Nov 2012",
}
@Article{Anonymous:2013:ICV,
author = "Anonymous",
title = "Inside Cover, Volume 113, Issue 1",
journal = j-IJQC,
volume = "113",
number = "1",
pages = "iii--iv",
day = "5",
month = jan,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24366",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 23 10:10:39 MST 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Nov 2012",
}
@Article{Janesko:2013:PRD,
author = "Benjamin G. Janesko",
title = "Perspectives: {Rung 3.5} density functionals: Another
step on {Jacob}'s ladder",
journal = j-IJQC,
volume = "113",
number = "2",
pages = "83--88",
day = "15",
month = jan,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24256",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:12 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Jun 2012",
}
@Article{Zhang:2013:PST,
author = "Wenhua Zhang and Zhenyu Li and Bing Wang and Jinlong
Yang",
title = "Perspectives: Scanning tunneling microscopy and
density functional theory combined studies of rutile
{TiO$_2$} (1 1 0) surface chemistry: Watch surface
processes at the atomic scale",
journal = j-IJQC,
volume = "113",
number = "2",
pages = "89--95",
day = "15",
month = jan,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24281",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:12 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Jul 2012",
}
@Article{Burke:2013:TRD,
author = "Kieron Burke and Lucas O. Wagner",
title = "Tutorial Reviews: {DFT} in a nutshell",
journal = j-IJQC,
volume = "113",
number = "2",
pages = "96--101",
day = "15",
month = jan,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24259",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:12 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
note = "See erratum \cite{Burke:2013:EDN}.",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Jul 2012",
}
@Article{Cooper:2013:BFD,
author = "David L. Cooper and Robert Ponec",
title = "Bond formation in diatomic transition metal hydrides:
Insights from the analysis of domain-averaged {Fermi}
holes",
journal = j-IJQC,
volume = "113",
number = "2",
pages = "102--111",
day = "15",
month = jan,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24172",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:12 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 May 2012",
}
@Article{Hermoso:2013:ENS,
author = "Willian Hermoso and Naziah B. Jaufeerally and
Ponnadurai Ramasami and Fernando R. Ornellas",
title = "Exploring new species on the {[H, S, Se, Cl]}
potential energy surface",
journal = j-IJQC,
volume = "113",
number = "2",
pages = "112--118",
day = "15",
month = jan,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24191",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:12 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Jun 2012",
}
@Article{Kim:2013:CST,
author = "Ki Chul Kim",
title = "Crystal structures and thermodynamic investigations of
{NaSc(BH$_4$ )$_4$} from first-principles
calculations",
journal = j-IJQC,
volume = "113",
number = "2",
pages = "119--124",
day = "15",
month = jan,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24210",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:12 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Jun 2012",
}
@Article{Hatakeyama:2013:TAC,
author = "Makoto Hatakeyama and Takako Mashiko and Hisanao
Hazama and Kunio Awazu and Masanori Tachikawa",
title = "Theoretical analysis of correlation between ionization
threshold fluence in {IR-MALDI} and {IR} absorption
spectrum of matrix molecules",
journal = j-IJQC,
volume = "113",
number = "2",
pages = "125--129",
day = "15",
month = jan,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24296",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:12 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 Jul 2012",
}
@Article{Shandilya:2013:TDW,
author = "Bhavesh K. Shandilya and Manabendra Sarma and Satrajit
Adhikari and Manoj K. Mishra",
title = "Time dependent wave packet treatment of {$^2 \Pi_g$
N$_2^-$} and {$^3 \Sigma^-$ NO$^-$} shape resonances
using two-dimensional surfaces for electron-{N$_2$} and
{NO} interactions",
journal = j-IJQC,
volume = "113",
number = "2",
pages = "130--138",
day = "15",
month = jan,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24299",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:12 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 Jul 2012",
}
@Article{Vikas:2013:CDF,
author = "Vikas",
title = "Current-density functional study of the {HeH$^+$}
molecular ion under a strong ultrashort magnetic
field",
journal = j-IJQC,
volume = "113",
number = "2",
pages = "139--147",
day = "15",
month = jan,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24305",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:12 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Aug 2012",
}
@Article{Kim:2013:IDM,
author = "Yongseon Kim and Jaehyuk Lim and Shinhoo Kang",
title = "Investigation on the dissolution of {Mn} ions from
{LiMn$_2$O$_4$} cathode in the application of lithium
ion batteries: First principle molecular orbital
method",
journal = j-IJQC,
volume = "113",
number = "2",
pages = "148--154",
day = "15",
month = jan,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24314",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:12 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Sep 2012",
}
@Article{Site:2013:EEF,
author = "Luigi Delle Site and Luca M. Ghiringhelli and David M.
Ceperley",
title = "Electronic energy functionals: {Levy--Lieb} principle
within the ground state path integral quantum {Monte
Carlo}",
journal = j-IJQC,
volume = "113",
number = "2",
pages = "155--160",
day = "15",
month = jan,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24321",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:12 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Aug 2012",
}
@Article{Ohta:2013:NCT,
author = "Katsuhisa Ohta",
title = "Nonsingular constraints in time-dependent variational
principle for parametrized wave functions",
journal = j-IJQC,
volume = "113",
number = "2",
pages = "161--170",
day = "15",
month = jan,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24325",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:12 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Sep 2012",
}
@Article{Anonymous:2013:CIIa,
author = "Anonymous",
title = "Cover Image: Inside Cover, Volume 113, Issue 2",
journal = j-IJQC,
volume = "113",
number = "2",
pages = "iii--iv",
day = "15",
month = jan,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24372",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:12 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Dec 2012",
}
@Article{Anonymous:2013:CIVb,
author = "Anonymous",
title = "Cover Image, Volume 113, Issue 2",
journal = j-IJQC,
volume = "113",
number = "2",
pages = "i--ii",
day = "15",
month = jan,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24371",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:12 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Dec 2012",
}
@Article{Nakai:2013:PSI,
author = "Hiromi Nakai and Kazunari Yoshizawa and Koji Ando and
Takahito Nakajima and Erkki J. Br{\"a}ndas",
title = "Preface: Special Issue: {Seventh Congress of the
International Society for Theoretical Chemical
Physics}",
journal = j-IJQC,
volume = "113",
number = "3",
pages = "171--172",
day = "5",
month = feb,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24329",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:14 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 Sep 2012",
remark = "Seventh Congress of the International Society for
Theoretical Chemical Physics.",
}
@Article{Brandas:2013:CFM,
author = "Erkki J. Br{\"a}ndas",
title = "Concepts and Fundamental Methods in Quantum Chemistry:
Arrows of time and fundamental symmetries in chemical
physics",
journal = j-IJQC,
volume = "113",
number = "3",
pages = "173--184",
day = "5",
month = feb,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24168",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:14 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 May 2012",
remark = "Seventh Congress of the International Society for
Theoretical Chemical Physics.",
}
@Article{Zoboki:2013:CFM,
author = "Tam{\'a}s Zoboki and P{\'e}ter Jeszenszki and
P{\'e}eter R. Surj{\'a}n",
title = "Concepts and Fundamental Methods in Quantum Chemistry:
Composite particles in quantum chemistry: From
two-electron bonds to cold atoms",
journal = j-IJQC,
volume = "113",
number = "3",
pages = "185--189",
day = "5",
month = feb,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24125",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:14 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 Apr 2012",
remark = "Seventh Congress of the International Society for
Theoretical Chemical Physics.",
}
@Article{Ichikawa:2013:CFM,
author = "Kazuhide Ichikawa and Masahiro Fukuda and Akitomo
Tachibana",
title = "Concepts and Fundamental Methods in Quantum Chemistry:
Study of simulation method of time evolution in rigged
{QED}",
journal = j-IJQC,
volume = "113",
number = "3",
pages = "190--202",
day = "5",
month = feb,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24087",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:14 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 Apr 2012",
remark = "Seventh Congress of the International Society for
Theoretical Chemical Physics.",
}
@Article{Kutzelnigg:2013:FWF,
author = "Werner Kutzelnigg",
title = "Frontiers in Wave Function Theory: Expansion of a wave
function in a {Gaussian} basis. {I}. {Local} versus
global approximation",
journal = j-IJQC,
volume = "113",
number = "3",
pages = "203--217",
day = "5",
month = feb,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24224",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:14 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Jun 2012",
remark = "Seventh Congress of the International Society for
Theoretical Chemical Physics.",
}
@Article{Yoshikawa:2013:FWF,
author = "Takeshi Yoshikawa and Masato Kobayashi and Hiromi
Nakai",
title = "Frontiers in Wave Function Theory:
Divide-and-conquer-based symmetry adapted cluster
method: Synergistic effect of subsystem fragmentation
and configuration selection",
journal = j-IJQC,
volume = "113",
number = "3",
pages = "218--223",
day = "5",
month = feb,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24093",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:14 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Apr 2012",
remark = "Seventh Congress of the International Society for
Theoretical Chemical Physics.",
}
@Article{Tew:2013:FWF,
author = "David P. Tew and Christof H{\"a}ttig",
title = "Frontiers in Wave Function Theory: Pair natural
orbitals in explicitly correlated second-order
{M{\o}ller--Plesset} theory",
journal = j-IJQC,
volume = "113",
number = "3",
pages = "224--229",
day = "5",
month = feb,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24098",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:14 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Apr 2012",
remark = "Seventh Congress of the International Society for
Theoretical Chemical Physics.",
}
@Article{Nagy:2013:FWF,
author = "P{\'e}ter R. Nagy and {\'A}gnes Szabados",
title = "Frontiers in Wave Function Theory: Unitary
perturbation theory applied to multiconfigurational
reference functions",
journal = j-IJQC,
volume = "113",
number = "3",
pages = "230--238",
day = "5",
month = feb,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24103",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:14 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Apr 2012",
remark = "Seventh Congress of the International Society for
Theoretical Chemical Physics.",
}
@Article{Tarumi:2013:FWF,
author = "Moto Tarumi and Masato Kobayashi and Hiromi Nakai",
title = "Frontiers in Wave Function Theory: Accelerating
convergence in the antisymmetric product of strongly
orthogonal geminals method",
journal = j-IJQC,
volume = "113",
number = "3",
pages = "239--244",
day = "5",
month = feb,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24045",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:14 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Mar 2012",
remark = "Seventh Congress of the International Society for
Theoretical Chemical Physics.",
}
@Article{Imamura:2013:FDF,
author = "Yutaka Imamura and Rie Kobayashi and Hiromi Nakai",
title = "Frontiers in Density Functional Theory: Linearity
condition for orbital energies in density functional
theory {(IV)}: Determination of range-determining
parameter",
journal = j-IJQC,
volume = "113",
number = "3",
pages = "245--251",
day = "5",
month = feb,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24088",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:14 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 Mar 2012",
remark = "Seventh Congress of the International Society for
Theoretical Chemical Physics.",
}
@Article{Minami:2013:FDF,
author = "Takuya Minami and Soichi Ito and Masayoshi Nakano",
title = "Frontiers in Density Functional Theory: Functional
dependence of excitation energy for pentacene\slash
{C$_{60}$} model complex in the nonempirically tuned
long-range corrected density functional theory",
journal = j-IJQC,
volume = "113",
number = "3",
pages = "252--256",
day = "5",
month = feb,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24023",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:14 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Feb 2012",
remark = "Seventh Congress of the International Society for
Theoretical Chemical Physics.",
}
@Article{Ikabata:2013:FDF,
author = "Yasuhiro Ikabata and Takeshi Sato and Hiromi Nakai",
title = "Frontiers in Density Functional Theory:
Self-consistent field treatment and analytical energy
gradient of local response dispersion method",
journal = j-IJQC,
volume = "113",
number = "3",
pages = "257--262",
day = "5",
month = feb,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24092",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:14 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Mar 2012",
remark = "Seventh Congress of the International Society for
Theoretical Chemical Physics.",
}
@Article{Hu:2013:FDF,
author = "Chunping Hu and Ryo Komakura and Zhengcao Li and
Kazuyuki Watanabe",
title = "Frontiers in Density Functional Theory: {TDDFT} study
on quantization behaviors of nonadiabatic couplings in
polyatomic systems",
journal = j-IJQC,
volume = "113",
number = "3",
pages = "263--271",
day = "5",
month = feb,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24130",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:14 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Apr 2012",
remark = "Seventh Congress of the International Society for
Theoretical Chemical Physics.",
}
@Article{Sumimoto:2013:FDF,
author = "Michinori Sumimoto and Yukio Kawashima and Daisuke
Yokogawa and Kenji Hori and Hitoshi Fujimoto",
title = "Frontiers in Density Functional Theory: Influences of
dispersion and long-range corrections on molecular
structures of three types of lithium phthalocyanine
dimer",
journal = j-IJQC,
volume = "113",
number = "3",
pages = "272--276",
day = "5",
month = feb,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24072",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:14 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 Mar 2012",
remark = "Seventh Congress of the International Society for
Theoretical Chemical Physics.",
}
@Article{Hoggan:2013:CQC,
author = "Philip E. Hoggan",
title = "Computational Quantum Chemistry: Quantum {Monte Carlo}
simulation of carbon monoxide reactivity when adsorbed
at metal and oxide catalyst surfaces: Trial
wave-functions with exponential type basis and
quasi-exact three-body correlation",
journal = j-IJQC,
volume = "113",
number = "3",
pages = "277--285",
day = "5",
month = feb,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24028",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:14 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Feb 2012",
remark = "Seventh Congress of the International Society for
Theoretical Chemical Physics.",
}
@Article{Kato:2013:CQC,
author = "Tetsuya Kato and Yukina Yokoi and Hideo Sekino",
title = "Computational Quantum Chemistry: Basis set limit
computation of dynamic polarizability at near-resonance
region",
journal = j-IJQC,
volume = "113",
number = "3",
pages = "286--289",
day = "5",
month = feb,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24148",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:14 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 May 2012",
remark = "Seventh Congress of the International Society for
Theoretical Chemical Physics.",
}
@Article{Kitagawa:2013:CQC,
author = "Y. Kitagawa and N. Yasuda and H. Hatake and T. Saito
and Y. Kataoka and T. Matsui and T. Kawakami and S.
Yamanaka and M. Okumura and K. Yamaguch",
title = "Computational Quantum Chemistry: Combination of
approximate spin-projection and spin-restricted
calculations based on {ONIOM} method for geometry
optimization of large biradical systems",
journal = j-IJQC,
volume = "113",
number = "3",
pages = "290--295",
day = "5",
month = feb,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24018",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:14 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Feb 2012",
remark = "Seventh Congress of the International Society for
Theoretical Chemical Physics.",
}
@Article{Malhado:2013:CFM,
author = "Jo{\~a}o Pedro Malhado and Riccardo Spezia and James
T. Hynes",
title = "Concepts and Fundamental Methods in Molecular
Simulations: Conical intersection structure and
dynamics for a model protonated {Schiff} base
photoisomerization in solution",
journal = j-IJQC,
volume = "113",
number = "3",
pages = "296--305",
day = "5",
month = feb,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24095",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:14 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Apr 2012",
remark = "Seventh Congress of the International Society for
Theoretical Chemical Physics.",
}
@Article{Yang:2013:CFM,
author = "Yonggang Yang and Oliver K{\"u}hn",
title = "Concepts and Fundamental Methods in Molecular
Simulations: Path integral approach to the calculation
of reaction rates for a reaction coordinate coupled to
a dual harmonic bath",
journal = j-IJQC,
volume = "113",
number = "3",
pages = "306--315",
day = "5",
month = feb,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24013",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:14 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Feb 2012",
remark = "Seventh Congress of the International Society for
Theoretical Chemical Physics.",
}
@Article{Martens:2013:CFM,
author = "Craig C. Martens",
title = "Concepts and Fundamental Methods in Molecular
Simulations: Coherent quantum processes in thermal and
nonequilibrium environments",
journal = j-IJQC,
volume = "113",
number = "3",
pages = "316--325",
day = "5",
month = feb,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24129",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:14 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Jun 2012",
remark = "Seventh Congress of the International Society for
Theoretical Chemical Physics.",
}
@Article{Horikoshi:2013:CFM,
author = "Atsushi Horikoshi",
title = "Concepts and Fundamental Methods in Molecular
Simulations: External source method for
{Kubo}-transformed quantum correlation functions",
journal = j-IJQC,
volume = "113",
number = "3",
pages = "326--329",
day = "5",
month = feb,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24047",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:14 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Mar 2012",
remark = "Seventh Congress of the International Society for
Theoretical Chemical Physics.",
}
@Article{Ueno:2013:FMS,
author = "Seiji Ueno and Yoshitaka Tanimura and Seiichiro
Ten-no",
title = "Frontiers in Molecular Simulations: Molecular dynamics
simulation for infrared spectroscopy with
intramolecular forces from electronic properties of
on-the-fly quantum chemical calculations",
journal = j-IJQC,
volume = "113",
number = "3",
pages = "330--335",
day = "5",
month = feb,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24179",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:14 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Jun 2012",
remark = "Seventh Congress of the International Society for
Theoretical Chemical Physics.",
}
@Article{Ueda:2013:FMS,
author = "Koki Ueda and Shusuke Yamanaka and Kazuto Nakata and
Masahiro Ehara and Mitsutaka Okumura and Kizashi
Yamaguchi and Haruki Nakamura",
title = "Frontiers in Molecular Simulations: Linear response
function approach for the boundary problem of {QM\slash
MM} methods",
journal = j-IJQC,
volume = "113",
number = "3",
pages = "336--341",
day = "5",
month = feb,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24106",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:14 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 May 2012",
remark = "Seventh Congress of the International Society for
Theoretical Chemical Physics.",
}
@Article{Shoji:2013:FMS,
author = "Mitsuo Shoji and Kyohei Hanaoka and Akimasa Sato and
Daiki Kondo and Moon Young Yang and Katsumasa Kamiya
and Kenji Shiraishi",
title = "Frontiers in Molecular Simulations: Calculation of the
electron transfer coupling matrix element in diabatic
reactions",
journal = j-IJQC,
volume = "113",
number = "3",
pages = "342--347",
day = "5",
month = feb,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24074",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:14 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 Mar 2012",
remark = "Seventh Congress of the International Society for
Theoretical Chemical Physics.",
}
@Article{Shigeta:2013:FMS,
author = "Yasuteru Shigeta and Tomoya Inui and Takeshi Baba and
Katsuki Okuno and Hiroyuki Kuwabara and Ryohei Kishi
and Masayoshi Nakano",
title = "Frontiers in Molecular Simulations: Quantal cumulant
mechanics and dynamics for multidimensional quantum
many-body clusters",
journal = j-IJQC,
volume = "113",
number = "3",
pages = "348--355",
day = "5",
month = feb,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24052",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:14 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Mar 2012",
remark = "Seventh Congress of the International Society for
Theoretical Chemical Physics.",
}
@Article{Ono:2013:FMS,
author = "Junichi Ono and Kim Hyeon-Deuk and Koji Ando",
title = "Frontiers in Molecular Simulations: Semiquantal
molecular dynamics simulations of hydrogen-bond
dynamics in liquid water using spherical {Gaussian}
wave packets",
journal = j-IJQC,
volume = "113",
number = "3",
pages = "356--365",
day = "5",
month = feb,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24146",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:14 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "9 May 2012",
remark = "Seventh Congress of the International Society for
Theoretical Chemical Physics.",
}
@Article{McCoy:2013:CMS,
author = "Anne B. McCoy",
title = "Computations of Molecular Structure, Properties and
Spectroscopies: Potential energy surfaces and
properties of {ICN$^-$} and {ICN}",
journal = j-IJQC,
volume = "113",
number = "3",
pages = "366--374",
day = "5",
month = feb,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24011",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:14 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 Mar 2012",
remark = "Seventh Congress of the International Society for
Theoretical Chemical Physics.",
}
@Article{Matsuoka:2013:CMS,
author = "Takahide Matsuoka and Sayo Oonishi and Satoshi
Yabushita",
title = "Computations of Molecular Structure, Properties and
Spectroscopies: Theoretical study on angular momentum
polarization parameters, branching ratios, and
anisotropy parameters of chlorine atoms from
Photodissociation of Iodine Monochloride",
journal = j-IJQC,
volume = "113",
number = "3",
pages = "375--381",
day = "5",
month = feb,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24203",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:14 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "9 Jun 2012",
remark = "Seventh Congress of the International Society for
Theoretical Chemical Physics.",
}
@Article{Koyanagi:2013:CMS,
author = "Katsuhiko Koyanagi and Yukiumi Kita and Masanori
Tachikawa",
title = "Computations of Molecular Structure, Properties and
Spectroscopies: Vibrational enhancement of positron
affinities for nonpolar carbon dioxide and carbon
disulfide molecules: Multi-component molecular orbital
study for vibrational excited states",
journal = j-IJQC,
volume = "113",
number = "3",
pages = "382--385",
day = "5",
month = feb,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24111",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:14 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
note = "See corrigendum \cite{Koyanagi:2014:CVE}.",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 Apr 2012",
remark = "Seventh Congress of the International Society for
Theoretical Chemical Physics.",
}
@Article{Otaki:2013:CMS,
author = "Hiroki Otaki and Koji Ando",
title = "Computations of Molecular Structure, Properties and
Spectroscopies: Atoms-in-molecules analysis of the
effect of intermolecular interactions on dielectric
properties in hydrogen-bonded material
5-bromo-9-hydroxyphenalenone",
journal = j-IJQC,
volume = "113",
number = "3",
pages = "386--392",
day = "5",
month = feb,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24058",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:14 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Mar 2012",
remark = "Seventh Congress of the International Society for
Theoretical Chemical Physics.",
}
@Article{Anonymous:2013:CIIb,
author = "Anonymous",
title = "Cover Image: Inside Cover, Volume 113, Issue 3",
journal = j-IJQC,
volume = "113",
number = "3",
pages = "iii--iv",
day = "5",
month = feb,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24377",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:14 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Dec 2012",
remark = "Seventh Congress of the International Society for
Theoretical Chemical Physics.",
}
@Article{Anonymous:2013:CIVc,
author = "Anonymous",
title = "Cover Image, Volume 113, Issue 3",
journal = j-IJQC,
volume = "113",
number = "3",
pages = "i--ii",
day = "5",
month = feb,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24376",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:14 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Dec 2012",
remark = "Seventh Congress of the International Society for
Theoretical Chemical Physics.",
}
@Article{Teramae:2013:CCR,
author = "Hiroyuki Teramae and Yasuko Y. Maruo",
title = "Computations of Chemical Reactions and Dynamics:
Theoretical study on the reaction mechanism of
formation of 3,5-diacetyl-1,4-dihydrolutidine",
journal = j-IJQC,
volume = "113",
number = "4",
pages = "393--396",
day = "15",
month = feb,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24105",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:19 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 Apr 2012",
remark = "Seventh Congress of the International Society for
Theoretical Chemical Physics.",
}
@Article{Koseki:2013:CCR,
author = "Jun Koseki and Yukiumi Kita and Shuichi Hiraoka and
Umpei Nagashima and Masanori Tachikawa",
title = "Computations of Chemical Reactions and Dynamics:
Temperature dependence of self-assembled molecular
capsules consisting of gear-shaped amphiphile molecules
with molecular dynamics simulations",
journal = j-IJQC,
volume = "113",
number = "4",
pages = "397--400",
day = "15",
month = feb,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24108",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:19 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 Apr 2012",
remark = "Seventh Congress of the International Society for
Theoretical Chemical Physics.",
}
@Article{Ledyastuti:2013:CCR,
author = "Mia Ledyastuti and Yunfeng Liang and Toshifumi
Matsuoka",
title = "Computations of Chemical Reactions and Dynamics: The
first-principles molecular dynamics study of
quartz--water interface",
journal = j-IJQC,
volume = "113",
number = "4",
pages = "401--412",
day = "15",
month = feb,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24138",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:19 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Apr 2012",
remark = "Seventh Congress of the International Society for
Theoretical Chemical Physics.",
}
@Article{Mishra:2013:CCR,
author = "Himanshu Mishra and Robert J. Nielsen and Shinichi
Enami and Michael R. Hoffmann and Agust{\'\i}n J.
Colussi and William A. {Goddard III}",
title = "Computations of Chemical Reactions and Dynamics:
Quantum chemical insights into the dissociation of
nitric acid on the surface of aqueous electrolytes",
journal = j-IJQC,
volume = "113",
number = "4",
pages = "413--417",
day = "15",
month = feb,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24151",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:19 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "31 May 2012",
remark = "Seventh Congress of the International Society for
Theoretical Chemical Physics.",
}
@Article{Tanaka:2013:CCR,
author = "Nobuaki Tanaka and Shigeo Itoh and Hiromasa
Nishikiori",
title = "Computations of Chemical Reactions and Dynamics:
Density functional theory studies on the addition and
abstraction reactions of {OH} radicals with
terephthalate dianions",
journal = j-IJQC,
volume = "113",
number = "4",
pages = "418--422",
day = "15",
month = feb,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24022",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:19 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Feb 2012",
remark = "Seventh Congress of the International Society for
Theoretical Chemical Physics.",
}
@Article{Imamura:2013:CSP,
author = "Akira Imamura and Yuriko Aoki",
title = "Computations of Structures, Properties and Functions
of Complex Systems: Electronic structures and molecular
structures of polyynes",
journal = j-IJQC,
volume = "113",
number = "4",
pages = "423--427",
day = "15",
month = feb,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24244",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:19 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Jun 2012",
remark = "Seventh Congress of the International Society for
Theoretical Chemical Physics.",
}
@Article{Karanjit:2013:CSP,
author = "Sangita Karanjit and Karan Bobuatong and Ryoichi
Fukuda and Masahiro Ehara and Hidehiro Sakurai",
title = "Computations of Structures, Properties and Functions
of Complex Systems: Mechanism of the aerobic oxidation
of methanol to formic acid on {Au$_8^-$}: a {DFT}
study",
journal = j-IJQC,
volume = "113",
number = "4",
pages = "428--436",
day = "15",
month = feb,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24056",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:19 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Mar 2012",
remark = "Seventh Congress of the International Society for
Theoretical Chemical Physics.",
}
@Article{Okumura:2013:CSP,
author = "Mitsutaka Okumura and Yasuyuki Nakanishi and Keiji
Kinoshita and Satoru Yamada and Yasutaka Kitagawa and
Takashi Kawakami and Shunsuke Yamanaka and Toru Amaya
and Toshikazu Hirao",
title = "Computations of Structures, Properties and Functions
of Complex Systems: Theoretical investigation for the
stability of the concave-bound cyclopentadienyl iron
complex of sumanene",
journal = j-IJQC,
volume = "113",
number = "4",
pages = "437--442",
day = "15",
month = feb,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24057",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:19 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 Mar 2012",
remark = "Seventh Congress of the International Society for
Theoretical Chemical Physics.",
}
@Article{Gao:2013:CSP,
author = "Min Gao and Andrey Lyalin and Tetsuya Taketsugu",
title = "Computations of Structures, Properties and Functions
of Complex Systems: Oxygen activation and dissociation
on {h-BN} supported {Au} atoms",
journal = j-IJQC,
volume = "113",
number = "4",
pages = "443--452",
day = "15",
month = feb,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24066",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:19 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
keywords = "h-BN (hexagonal boron nitride)",
onlinedate = "27 Mar 2012",
remark = "Seventh Congress of the International Society for
Theoretical Chemical Physics.",
}
@Article{Yamaguchi:2013:CBBa,
author = "K. Yamaguchi and S. Yamanaka and H. Isobe and T. Saito
and K. Kanda and Y. Umena and K. Kawakami and J.-R.
Shen and N. Kamiya and M. Okumura and H. Nakamura and
M. Shoji and Y. Yoshioka",
title = "Computational Biochemistry and Biophysics: The nature
of chemical bonds of the {CaMn$_4$O$_5$} cluster in
oxygen evolving complex of photosystem {II}:
{Jahn--Teller} distortion and its suppression by {Ca}
doping in cubane structures",
journal = j-IJQC,
volume = "113",
number = "4",
pages = "453--473",
day = "15",
month = feb,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24280",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:19 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Jul 2012",
remark = "Seventh Congress of the International Society for
Theoretical Chemical Physics.",
}
@Article{Li:2013:CBB,
author = "Xichen Li and Eduardo M. Sproviero and Ulf Ryde and
Victor S. Batista and Guangju Chen",
title = "Computational Biochemistry and Biophysics: Theoretical
{EXAFS} studies of a model of the oxygen-evolving
complex of photosystem {II} obtained with the quantum
cluster approach",
journal = j-IJQC,
volume = "113",
number = "4",
pages = "474--478",
day = "15",
month = feb,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24143",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:19 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 May 2012",
remark = "Seventh Congress of the International Society for
Theoretical Chemical Physics.",
}
@Article{Kumar:2013:CBB,
author = "Manoj Kumar and Wlodzimierz Galezowski and Pawel M.
Kozlowski",
title = "Computational Biochemistry and Biophysics:
Computational modeling of standard reduction potentials
of {B$_{12}$} cofactors",
journal = j-IJQC,
volume = "113",
number = "4",
pages = "479--488",
day = "15",
month = feb,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24155",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:19 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 May 2012",
remark = "Seventh Congress of the International Society for
Theoretical Chemical Physics.",
}
@Article{Xie:2013:CBB,
author = "Peng Xie and Hiroyuki Teramae and Kai Liu and Yuriko
Aoki",
title = "Computational Biochemistry and Biophysics: Electronic
states of mixed base pairs systems of {DNA} and the
effect of base composition and sequences on the band
structures using screw axis translational symmetry",
journal = j-IJQC,
volume = "113",
number = "4",
pages = "489--496",
day = "15",
month = feb,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24199",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:19 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
note = "See \cite{Ladik:2014:LEC,Xie:2014:LER}.",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Jun 2012",
remark = "Seventh Congress of the International Society for
Theoretical Chemical Physics.",
}
@Article{Takano:2013:CBB,
author = "Yu Takano and Kizashi Yamaguchi and Haruki Nakamura",
title = "Computational Biochemistry and Biophysics: Theoretical
studies of electrostatic effect of protein environment
on electronic structures and chemical indices of the
active site of oxygenated and deoxygenated
hemerythrin",
journal = j-IJQC,
volume = "113",
number = "4",
pages = "497--503",
day = "15",
month = feb,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24107",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:19 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 Apr 2012",
remark = "Seventh Congress of the International Society for
Theoretical Chemical Physics.",
}
@Article{Otsuka:2013:CBB,
author = "Takao Otsuka and Tsuyoshi Miyazaki",
title = "Computational Biochemistry and Biophysics: a quantum
chemistry study of {Ds--Pa} unnatural {DNA} base pair",
journal = j-IJQC,
volume = "113",
number = "4",
pages = "504--509",
day = "15",
month = feb,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24094",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:19 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "9 Apr 2012",
remark = "Seventh Congress of the International Society for
Theoretical Chemical Physics.",
}
@Article{Saparpakorn:2013:CBB,
author = "Patchreenart Saparpakorn and Masato Kobayashi and Supa
Hannongbua and Hiromi Nakai",
title = "Computational Biochemistry and Biophysics:
Divide-and-conquer-based quantum chemical study for
interaction between {HIV-1} reverse transcriptase and
{MK-4965} inhibitor",
journal = j-IJQC,
volume = "113",
number = "4",
pages = "510--517",
day = "15",
month = feb,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24164",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:19 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Jun 2012",
remark = "Seventh Congress of the International Society for
Theoretical Chemical Physics.",
}
@Article{Ahlstrom:2013:CBB,
author = "Logan S. Ahlstrom and Osamu Miyashita",
title = "Computational Biochemistry and Biophysics: Comparison
of a simulated $ \lambda $ {Cro} dimer conformational
ensemble to its {NMR} models",
journal = j-IJQC,
volume = "113",
number = "4",
pages = "518--524",
day = "15",
month = feb,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24029",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:19 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 Feb 2012",
remark = "Seventh Congress of the International Society for
Theoretical Chemical Physics.",
}
@Article{Yamaguchi:2013:CBBb,
author = "K. Yamaguchi and H. Isobe and S. Yamanaka and T. Saito
and K. Kanda and M. Shoji and Y. Umena and K. Kawakami
and J.-R. Shen and N. Kamiya and M. Okumura",
title = "Computational Biochemistry and Biophysics: Full
geometry optimizations of the mixed-valence
{CaMn$_4$O$_4$X(H$_2$O)$_4$ (X $=$ OH or O)} cluster in
{OEC} of {PS II}: Degree of symmetry breaking of the
labile {Mn\bond{}X\bond{}Mn} bond revealed by several
hybrid {DFT} calculations",
journal = j-IJQC,
volume = "113",
number = "4",
pages = "525--541",
day = "15",
month = feb,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24117",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:19 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Apr 2012",
remark = "Seventh Congress of the International Society for
Theoretical Chemical Physics.",
}
@Article{Promkatkaew:2013:CBB,
author = "Malinee Promkatkaew and Songwut Suramitr and Thitinun
Karpkird and Masahiro Ehara and Supa Hannongbua",
title = "Computational Biochemistry and Biophysics: Absorption
and emission properties of various substituted cinnamic
acids and cinnamates, based on {TDDFT} investigation",
journal = j-IJQC,
volume = "113",
number = "4",
pages = "542--554",
day = "15",
month = feb,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24169",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:19 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Jun 2012",
remark = "Seventh Congress of the International Society for
Theoretical Chemical Physics.",
}
@Article{Punkvang:2013:CBB,
author = "Auradee Punkvang and Pornpan Pungpo and Pharit Kamsri
and Dararat Kasamsri and Apinya Srisupan and
Patchreenart Saparpakorn and Supa Hannongbua and Peter
Wolschann and Supakit Prueksaaroon and Nipawan
Pongprom",
title = "Computational Biochemistry and Biophysics: Molecular
Dynamics simulations of azanaphthoquinone annelated
pyrrole derivatives as anticancer agent in {DNA}
duplex",
journal = j-IJQC,
volume = "113",
number = "4",
pages = "555--562",
day = "15",
month = feb,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24120",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:19 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 Apr 2012",
remark = "Seventh Congress of the International Society for
Theoretical Chemical Physics.",
}
@Article{Kawatsu:2013:CBB,
author = "Tsutomu Kawatsu and Jun-ya Hasegawa",
title = "Computational Biochemistry and Biophysics: Excitation
energy transfer in {GFP-X-CFP} model peptides ({X} $=$
amino acids): Direct versus through-bridge energy
transfers",
journal = j-IJQC,
volume = "113",
number = "4",
pages = "563--568",
day = "15",
month = feb,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24027",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:19 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Feb 2012",
remark = "Seventh Congress of the International Society for
Theoretical Chemical Physics.",
}
@Article{Kaiyawet:2013:CBB,
author = "Nopporn Kaiyawet and Thanyada Rungrotmongkol and Supot
Hannongbua",
title = "Computational Biochemistry and Biophysics: Probable
polybasic residues inserted into the cleavage site of
the highly pathogenic avian influenza {A\slash H5N1}
hemagglutinin: Speculation of the next outbreak in
humans",
journal = j-IJQC,
volume = "113",
number = "4",
pages = "569--573",
day = "15",
month = feb,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24099",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:19 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Apr 2012",
remark = "Seventh Congress of the International Society for
Theoretical Chemical Physics.",
}
@Article{Shigemitsu:2013:CBB,
author = "Yasuhiro Shigemitsu",
title = "Computational Biochemistry and Biophysics: Quantum
chemical study on molecular-level affinity of {DJ-1}
binding compounds",
journal = j-IJQC,
volume = "113",
number = "4",
pages = "574--579",
day = "15",
month = feb,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24132",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:19 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Apr 2012",
remark = "Seventh Congress of the International Society for
Theoretical Chemical Physics.",
}
@Article{Ide:2013:CMN,
author = "Julien Id{\'e} and S{\'e}bastien Mothy and Adrien
Savoyant and Alain Fritsch and Philippe Aurel and
Rapha{\"e}l M{\'e}reau and Laurent Ducasse and
J{\'e}r{\^o}me Cornil and David Beljonne and
Fr{\'e}d{\'e}ric Castet",
title = "Computational Meso- and Nano-Science: Interfacial
dipole and band bending in model {pentacene\slash
C$_{60}$} heterojunctions",
journal = j-IJQC,
volume = "113",
number = "4",
pages = "580--584",
day = "15",
month = feb,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24006",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:19 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 Feb 2012",
remark = "Seventh Congress of the International Society for
Theoretical Chemical Physics.",
}
@Article{Nakano:2013:CMN,
author = "Masayoshi Nakano and Ryohei Kishi and Hitoshi Fukui
and Takuya Minami and Kyohei Yoneda and Shu Minamide
and Yudai Inoue and Taishi Yamada and Soichi Ito and
Shabbir Muhammad and Yasuteru Shigeta and Takashi Kubo
and Beno{\^\i}t Champagne",
title = "Computational Meso- and Nano-Science: Diradicalology
in third-order nonlinear optical systems: Second
hyperpolarizabilities of acetylene-linked
phenalenyl-based superpolyenes",
journal = j-IJQC,
volume = "113",
number = "4",
pages = "585--591",
day = "15",
month = feb,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24035",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:19 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Feb 2012",
remark = "Seventh Congress of the International Society for
Theoretical Chemical Physics.",
}
@Article{Muhammad:2013:CMN,
author = "Shabbir Muhammad and Takuya Minami and Hitoshi Fukui
and Kyohei Yoneda and Shu Minamide and Ryohei Kishi and
Yasuteru Shigeta and Masayoshi Nakano",
title = "Computational Meso- and Nano-Science: Comparative
study of diradical characters and third-order nonlinear
optical properties of linear\slash cyclic acenes versus
phenylenes",
journal = j-IJQC,
volume = "113",
number = "4",
pages = "592--598",
day = "15",
month = feb,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24032",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:19 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Mar 2012",
remark = "Seventh Congress of the International Society for
Theoretical Chemical Physics.",
}
@Article{Onishi:2013:CMN,
author = "Taku Onishi and Trygve Helgaker",
title = "Computational Meso- and Nano-Science: a theoretical
study on the hydrogen transport mechanism in
{SrTiO$_3$} perovskite. {II}. {Scandium} doping at
titanium site",
journal = j-IJQC,
volume = "113",
number = "4",
pages = "599--604",
day = "15",
month = feb,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24086",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:19 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Mar 2012",
remark = "Seventh Congress of the International Society for
Theoretical Chemical Physics.",
}
@Article{Yoneda:2013:CMN,
author = "Kyohei Yoneda and Shu Minamide and Taishi Yamada and
Soichi Ito and Takuya Minami and Ryohei Kishi and
Yasuteru Shigeta and Masayoshi Nakano",
title = "Computational Meso- and Nano-Science: Antidot effects
on the open-shell characters and second
hyperpolarizabilities of rectangular graphene
nanoflakes",
journal = j-IJQC,
volume = "113",
number = "4",
pages = "605--611",
day = "15",
month = feb,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24089",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:19 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 Apr 2012",
remark = "Seventh Congress of the International Society for
Theoretical Chemical Physics.",
}
@Article{Sheka:2013:CMN,
author = "E. F. Sheka",
title = "Computational Meso- and Nano-Science: Why sp$^2$-like
nanosilicons should not form: Insight from quantum
chemistry",
journal = j-IJQC,
volume = "113",
number = "4",
pages = "612--618",
day = "15",
month = feb,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24081",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:19 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Mar 2012",
remark = "Seventh Congress of the International Society for
Theoretical Chemical Physics.",
}
@Article{Anonymous:2013:CIIc,
author = "Anonymous",
title = "Cover Image: Inside Cover, Volume 113, Issue 4",
journal = j-IJQC,
volume = "113",
number = "4",
pages = "iii--iv",
day = "15",
month = feb,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24385",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:19 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Jan 2013",
remark = "Seventh Congress of the International Society for
Theoretical Chemical Physics.",
}
@Article{Anonymous:2013:CIVd,
author = "Anonymous",
title = "Cover Image, Volume 113, Issue 4",
journal = j-IJQC,
volume = "113",
number = "4",
pages = "i--ii",
day = "15",
month = feb,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24384",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:19 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Jan 2013",
remark = "Seventh Congress of the International Society for
Theoretical Chemical Physics.",
}
@Article{Anonymous:2013:PWI,
author = "Anonymous",
title = "Preface: Welcome to the {14th International Density
Functional Theory Conference}",
journal = j-IJQC,
volume = "113",
number = "5",
pages = "619--619",
day = "5",
month = mar,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24236",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:23 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Jul 2012",
remark = "14th International Density Functional Theory
Conference.",
}
@Article{Piris:2013:NOF,
author = "M. Piris",
title = "A natural orbital functional based on an explicit
approach of the two-electron cumulant",
journal = j-IJQC,
volume = "113",
number = "5",
pages = "620--630",
day = "5",
month = mar,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24020",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:23 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Feb 2012",
remark = "14th International Density Functional Theory
Conference.",
}
@Article{Mineva:2013:TDM,
author = "Tzonka Mineva and Sailaja Krishnamurty and Dennis R.
Salahub and Annick Goursot",
title = "Temperature dependence of the molecular conformations
of dilauroyl phosphatidylcholine: a density functional
study",
journal = j-IJQC,
volume = "113",
number = "5",
pages = "631--636",
day = "5",
month = mar,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24015",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:23 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Feb 2012",
remark = "14th International Density Functional Theory
Conference.",
}
@Article{Glushkov:2013:ECI,
author = "V. N. Glushkov",
title = "Excited and core-ionized state calculations with a
local potential expressed in terms of the external
potential",
journal = j-IJQC,
volume = "113",
number = "5",
pages = "637--642",
day = "5",
month = mar,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24019",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:23 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Feb 2012",
remark = "14th International Density Functional Theory
Conference.",
}
@Article{Pishtshev:2013:ASB,
author = "Aleksandr Pishtshev and Mihhail Klopov",
title = "Assessing structural bonding aspects of multiband
superconductors through impurity-induced local lattice
distortions: a case study on {MgB$_2$}",
journal = j-IJQC,
volume = "113",
number = "5",
pages = "643--650",
day = "5",
month = mar,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24024",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:23 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Feb 2012",
remark = "14th International Density Functional Theory
Conference.",
}
@Article{Barragan:2013:DBP,
author = "Patricia Barrag{\'a}n and Rita Prosmiti",
title = "A {DFT}-based potential energy surface for the {H}
cluster",
journal = j-IJQC,
volume = "113",
number = "5",
pages = "651--655",
day = "5",
month = mar,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24026",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:23 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Feb 2012",
remark = "14th International Density Functional Theory
Conference.",
}
@Article{DeLaVega:2013:TDK,
author = "J. M. Garc{\'\i}a {De La Vega} and J. {San Fabi{\'a}n}
and R. Crespo-Otero and R. Suard{\'\i}az and C.
P{\'e}rez",
title = "Theoretical {DFT} {Karplus} equations: Amino acid
side-chain torsion angle $ \chi_1 $",
journal = j-IJQC,
volume = "113",
number = "5",
pages = "656--660",
day = "5",
month = mar,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24030",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:23 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Feb 2012",
remark = "14th International Density Functional Theory
Conference.",
}
@Article{Wang:2013:FPS,
author = "Shaoqing Wang",
title = "First-principles studies on the impact of proton
disorder on physical properties of ice",
journal = j-IJQC,
volume = "113",
number = "5",
pages = "661--666",
day = "5",
month = mar,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24033",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:23 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Mar 2012",
remark = "14th International Density Functional Theory
Conference.",
}
@Article{Karwowski:2013:DFT,
author = "Jacek Karwowski",
title = "Density functional theory and multicomponent wave
functions",
journal = j-IJQC,
volume = "113",
number = "5",
pages = "667--672",
day = "5",
month = mar,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24037",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:23 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 Mar 2012",
remark = "14th International Density Functional Theory
Conference.",
}
@Article{Fabiano:2013:TBA,
author = "E. Fabiano and Lucian A. Constantin and F. Della
Sala",
title = "Testing the broad applicability of the {PBEint GGA}
functional and its one-parameter hybrid form",
journal = j-IJQC,
volume = "113",
number = "5",
pages = "673--682",
day = "5",
month = mar,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24042",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:23 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
note = "See erratum \cite{Fabiano:2013:ETB}.",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Mar 2012",
remark = "14th International Density Functional Theory
Conference.",
}
@Article{Catikkas:2013:DFR,
author = "Berna {\c{C}}at{\i}kka{\c{s}} and Ebru Aktan and
Zeynel Sefero{\u{g}}lu",
title = "{DFT}, {FT-Raman}, {FTIR}, {NMR}, and {UV--Vis}
studies of a hetarylazo indole dye",
journal = j-IJQC,
volume = "113",
number = "5",
pages = "683--689",
day = "5",
month = mar,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24043",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:23 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Mar 2012",
remark = "14th International Density Functional Theory
Conference.",
}
@Article{Tassi:2013:HFC,
author = "M. Tassi and Iris Theophilou and S. Thanos",
title = "{Hartree--Fock} calculation for excited states",
journal = j-IJQC,
volume = "113",
number = "5",
pages = "690--693",
day = "5",
month = mar,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24049",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:23 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Mar 2012",
remark = "14th International Density Functional Theory
Conference.",
}
@Article{Tsipis:2013:PES,
author = "Athanassios Tsipis and Dimitrios Gkarmpounis",
title = "Probing the electronic structure, magnetotropicity,
and absorption spectra of benzene trapped by lanthanide
monoxides, {C$_6$ H$_6$ $ \cdot \cdot \cdot $ LnO},
using {DFT} methods",
journal = j-IJQC,
volume = "113",
number = "5",
pages = "694--708",
day = "5",
month = mar,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24051",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:23 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Mar 2012",
remark = "14th International Density Functional Theory
Conference.",
}
@Article{Higuchi:2013:CDF,
author = "Katsuhiko Higuchi and Kazuki Koide and Tatsuya
Imanishi and Masahiko Higuchi",
title = "Current-density functional theory for a
superconductor",
journal = j-IJQC,
volume = "113",
number = "5",
pages = "709--714",
day = "5",
month = mar,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24054",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:23 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Mar 2012",
remark = "14th International Density Functional Theory
Conference.",
}
@Article{Tugsuz:2013:DSS,
author = "Tugba Tugsuz",
title = "A {DFT} study on the standard electrode potentials of
2-substituted imidazoles",
journal = j-IJQC,
volume = "113",
number = "5",
pages = "715--722",
day = "5",
month = mar,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24055",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:23 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Mar 2012",
remark = "14th International Density Functional Theory
Conference.",
}
@Article{Uzunova:2013:DFS,
author = "Ellie L. Uzunova and Hans Mikosch and Georgi {St.
Nikolov}",
title = "Density functional study of copper-exchanged zeolites
and related microporous materials: Adsorption of
nitrosyls",
journal = j-IJQC,
volume = "113",
number = "5",
pages = "723--728",
day = "5",
month = mar,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24059",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:23 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 Mar 2012",
remark = "14th International Density Functional Theory
Conference.",
}
@Article{Uhlik:2013:SCE,
author = "Filip Uhl{\'\i}k and Zden{\v{e}}k Slanina and
Shyi-Long Lee and Ludwik Adamowicz and Shigeru Nagase",
title = "Stability calculations for {Eu@C$_{74}$} isomers",
journal = j-IJQC,
volume = "113",
number = "5",
pages = "729--733",
day = "5",
month = mar,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24061",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:23 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 Mar 2012",
remark = "14th International Density Functional Theory
Conference.",
}
@Article{Tzeli:2013:TSF,
author = "Demeter Tzeli and Ioannis D. Petsalakis and Giannoula
Theodorakopoulos and Dariush Ajami and Julius Rebek
Jr",
title = "Theoretical study of free and encapsulated carboxylic
acid and amide dimers",
journal = j-IJQC,
volume = "113",
number = "5",
pages = "734--739",
day = "5",
month = mar,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24062",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:23 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Mar 2012",
remark = "14th International Density Functional Theory
Conference.",
}
@Article{Emelyanova:2013:DCR,
author = "Nina S. Emel'yanova and Alexander F. Shestakov and
Nataliya A. Sanina",
title = "{DFT} calculations of the redox potentials for the
nitrosyl complexes {[Fe$_2$ ($ \mu $-RS)$_2$ (NO)$_4$
]} with {R} $=$ alkyl",
journal = j-IJQC,
volume = "113",
number = "5",
pages = "740--744",
day = "5",
month = mar,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24063",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:23 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 Mar 2012",
remark = "14th International Density Functional Theory
Conference.",
}
@Article{Anonymous:2013:CIId,
author = "Anonymous",
title = "Cover Image: Inside Cover, Volume 113, Issue 5",
journal = j-IJQC,
volume = "113",
number = "5",
pages = "iii--iv",
day = "5",
month = mar,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24394",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:23 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 Jan 2013",
remark = "14th International Density Functional Theory
Conference.",
}
@Article{Anonymous:2013:CIVe,
author = "Anonymous",
title = "Cover Image, Volume 113, Issue 5",
journal = j-IJQC,
volume = "113",
number = "5",
pages = "i--ii",
day = "5",
month = mar,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24393",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:23 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 Jan 2013",
remark = "14th International Density Functional Theory
Conference.",
}
@Article{Suzuki:2013:DFT,
author = "Hidenori Suzuki and Chikatoshi Satoko",
title = "Density functional theory study on magnetic
interactions in the {V$^{3+}$} dimer complexes",
journal = j-IJQC,
volume = "113",
number = "6",
pages = "745--752",
day = "15",
month = mar,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24067",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:25 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 Mar 2012",
remark = "14th International Density Functional Theory
Conference.",
}
@Article{Ndambuki:2013:AUT,
author = "Sylvester Ndambuki and Tom Ziegler",
title = "An analysis of unsupported triple and quadruple
metal--metal bonds between two homonuclear group 6
transition elements based on the combined natural
orbitals for chemical valence and extended transition
state method",
journal = j-IJQC,
volume = "113",
number = "6",
pages = "753--761",
day = "15",
month = mar,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24068",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:25 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Apr 2012",
remark = "14th International Density Functional Theory
Conference.",
}
@Article{Lathiotakis:2013:CMB,
author = "N. N. Lathiotakis",
title = "Correlation measures as benchmarks in reduced density
matrix functional theory",
journal = j-IJQC,
volume = "113",
number = "6",
pages = "762--765",
day = "15",
month = mar,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24069",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:25 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 Mar 2012",
remark = "14th International Density Functional Theory
Conference.",
}
@Article{Nalewajski:2013:SED,
author = "Roman F. Nalewajski",
title = "Separation of energies of the direct (through-space)
and indirect (through-bridge) interactions in {SCF LCAO
MO} theory",
journal = j-IJQC,
volume = "113",
number = "6",
pages = "766--770",
day = "15",
month = mar,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24070",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:25 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Apr 2012",
remark = "14th International Density Functional Theory
Conference.",
}
@Article{Dziedzic:2013:LSD,
author = "Jacek Dziedzic and Stephen J. Fox and Thomas Fox and
Christofer S. Tautermann and Chris-Kriton Skylaris",
title = "Large-scale {DFT} calculations in implicit solvent ---
a case study on the {T4} lysozyme {L99A\slash M102Q}
protein",
journal = j-IJQC,
volume = "113",
number = "6",
pages = "771--785",
day = "15",
month = mar,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24075",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:25 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 Mar 2012",
remark = "14th International Density Functional Theory
Conference.",
}
@Article{Borisova:2013:HSA,
author = "Dobrina Borisova and Vladislav Antonov and Ana
Proykova",
title = "Hydrogen sulfide adsorption on a defective graphene",
journal = j-IJQC,
volume = "113",
number = "6",
pages = "786--791",
day = "15",
month = mar,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24077",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:25 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 Mar 2012",
remark = "14th International Density Functional Theory
Conference.",
}
@Article{Antonov:2013:VSD,
author = "Vladislav Antonov and Dobrina Borisova and Ana
Proykova",
title = "Vacancy spatial distribution causes different
magnetism in graphene",
journal = j-IJQC,
volume = "113",
number = "6",
pages = "792--796",
day = "15",
month = mar,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24078",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:25 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 Mar 2012",
remark = "14th International Density Functional Theory
Conference.",
}
@Article{Rivera-Julio:2013:FPS,
author = "Jagger Rivera-Julio and William L{\'o}pez-P{\'e}rez
and Rafael Gonz{\'a}lez-Hern{\'a}ndez and Gene E.
Escorcia-Salas and Jos{\'e} Sierra-Ortega",
title = "First-principles study of vanadium adsorption and
diffusion on the {AlN(0001)} surface",
journal = j-IJQC,
volume = "113",
number = "6",
pages = "797--801",
day = "15",
month = mar,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24079",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:25 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 Mar 2012",
remark = "14th International Density Functional Theory
Conference.",
}
@Article{Ramanantoanina:2013:DFT,
author = "Harry Ramanantoanina and Maja Gruden-Pavlovic and
Matija Zlatar and Claude Daul",
title = "Density functional theory study of the multimode
{Jahn--Teller} problem in the fullerene anion",
journal = j-IJQC,
volume = "113",
number = "6",
pages = "802--807",
day = "15",
month = mar,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24080",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:25 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 Mar 2012",
remark = "14th International Density Functional Theory
Conference.",
}
@Article{Doemer:2013:APC,
author = "Manuel Doemer and Matteo Guglielmi and Prashanth Athri
and Natalia S. Nagornova and Thomas R. Rizzo and Oleg
V. Boyarkin and Ivano Tavernelli and Ursula
Rothlisberger",
title = "Assessing the performance of computational methods for
the prediction of the ground state structure of a
cyclic decapeptide",
journal = j-IJQC,
volume = "113",
number = "6",
pages = "808--814",
day = "15",
month = mar,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24085",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:25 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Apr 2012",
remark = "14th International Density Functional Theory
Conference.",
}
@Article{San-Fabiin:2013:PUG,
author = "E. San-Fabi{\'\i}n and F. Moscard{\'o}",
title = "Polarized-unpolarized ground state of small polycyclic
aromatic hydrocarbons",
journal = j-IJQC,
volume = "113",
number = "6",
pages = "815--819",
day = "15",
month = mar,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24090",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:25 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Apr 2012",
remark = "14th International Density Functional Theory
Conference.",
}
@Article{Kulatov:2013:MKO,
author = "Erkin Kulatov and Maria Magnitskaya and Yurii
Uspenskii and Svetlana Popova and Vadim Brazhkin and
Evgenii Maksimov",
title = "Magnetic, kinetic, and optical properties of new
high-pressure phases in the system {Cr--GaSb}: Ab
initio density functional theory study",
journal = j-IJQC,
volume = "113",
number = "6",
pages = "820--829",
day = "15",
month = mar,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24097",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:25 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 Apr 2012",
remark = "14th International Density Functional Theory
Conference.",
}
@Article{Pandith:2013:CAQ,
author = "Altaf Hussain Pandith and Nasarul Islam",
title = "Comparative assessment of {QSTR} models based on
density functional, {Hartree--Fock}, {AM1}, and {PM3}
methods for acute toxicity of aliphatic compounds
toward \bioname{Vibrio fischeri}",
journal = j-IJQC,
volume = "113",
number = "6",
pages = "830--839",
day = "15",
month = mar,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24133",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:25 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Apr 2012",
remark = "14th International Density Functional Theory
Conference.",
}
@Article{Villaseca:2013:LAP,
author = "S. Alarc{\'o}n Villaseca and J.-M. Dubois and {\'E}.
Gaudry",
title = "Lead adsorption on the pseudo-10-fold surface of the
{Al$_{13}$Co$_4$} complex metallic alloy: a first
principle study",
journal = j-IJQC,
volume = "113",
number = "6",
pages = "840--846",
day = "15",
month = mar,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24142",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:25 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "9 May 2012",
remark = "14th International Density Functional Theory
Conference.",
}
@Article{Bai:2013:FPI,
author = "Jing Bai and Nan Xu and Jean-Marc Raulot and Claude
Esling and Xiang Zhao and Liang Zuo",
title = "First-principles investigation of magnetic property
and defect formation energy in {Ni--Mn--Ga}
ferromagnetic shape memory alloy",
journal = j-IJQC,
volume = "113",
number = "6",
pages = "847--851",
day = "15",
month = mar,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24158",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:25 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 May 2012",
remark = "14th International Density Functional Theory
Conference.",
}
@Article{delOlmo:2013:EMS,
author = "Lourdes del Olmo and Rafael L{\'o}pez and Jos{\'e} M.
Garc{\'\i}a de la Vega",
title = "Effect of the molecular structure in the prediction of
thermodynamic properties for
1-butyl-3-methylimidazolium chloride ionic liquid",
journal = j-IJQC,
volume = "113",
number = "6",
pages = "852--858",
day = "15",
month = mar,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24177",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:25 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 May 2012",
remark = "14th International Density Functional Theory
Conference.",
}
@Article{Andjelkovic:2013:CEC,
author = "Ljubica Andjelkovi{\'c} and Maja Gruden-Pavlovi{\'c}
and Claude Daul and Matija Zlatar",
title = "The choice of the exchange-correlation functional for
the determination of the {Jahn--Teller} parameters by
the density functional theory",
journal = j-IJQC,
volume = "113",
number = "6",
pages = "859--864",
day = "15",
month = mar,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24245",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:25 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Jun 2012",
remark = "14th International Density Functional Theory
Conference.",
}
@Article{Aliabad:2013:OPK,
author = "Hossein Asghar Rahnamaye Aliabad and Marjan Fathabadi
and Iftikhar Ahmad",
title = "Optoelectronic properties of {KDP} by first principle
calculations",
journal = j-IJQC,
volume = "113",
number = "6",
pages = "865--872",
day = "15",
month = mar,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24258",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:25 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Jun 2012",
remark = "14th International Density Functional Theory
Conference.",
}
@Article{Dharma-wardana:2013:ECE,
author = "M. W. C. Dharma-wardana",
title = "Exchange, correlation, and the effective mass $ m^* $
of electrons in two-dimensional layers calculated via a
{DFT}-based classical map",
journal = j-IJQC,
volume = "113",
number = "6",
pages = "873--879",
day = "15",
month = mar,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24273",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:25 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Jul 2012",
remark = "14th International Density Functional Theory
Conference.",
}
@Article{Anonymous:2013:CIIe,
author = "Anonymous",
title = "Cover Image: Inside Cover, Volume 113, Issue 6",
journal = j-IJQC,
volume = "113",
number = "6",
pages = "iii--iv",
day = "15",
month = mar,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24404",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:25 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 Feb 2013",
remark = "14th International Density Functional Theory
Conference.",
}
@Article{Anonymous:2013:CIVf,
author = "Anonymous",
title = "Cover Image, Volume 113, Issue 6",
journal = j-IJQC,
volume = "113",
number = "6",
pages = "i--ii",
day = "15",
month = mar,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24403",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:25 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 Feb 2013",
remark = "14th International Density Functional Theory
Conference.",
}
@Article{Tarade:2013:RAH,
author = "Tena Tarade and Valerije Vr{\v{c}}ek",
title = "Reactivity of amines with hypochlorous acid:
Computational study of steric, electronic, and medium
effects",
journal = j-IJQC,
volume = "113",
number = "7",
pages = "881--890",
day = "5",
month = apr,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24007",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:29 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Feb 2012",
}
@Article{Chen:2013:TSS,
author = "Jie Chen and Jian Wang and Fu-Quan Bai and Qing-Jiang
Pan and Hong-Xing Zhang",
title = "Theoretical studies on structural and spectroscopic
properties of photoelectrochemical cell ruthenium
sensitizers, derivatives of {AR20}",
journal = j-IJQC,
volume = "113",
number = "7",
pages = "891--901",
day = "5",
month = apr,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24009",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:29 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Feb 2012",
}
@Article{Wang:2013:SPM,
author = "Jie-Min Wang and Heng-Qiang Feng and Jin-Feng Sun",
title = "Spectroscopic parameter and molecular constant
investigations for low-lying electronic states of {P}
ion",
journal = j-IJQC,
volume = "113",
number = "7",
pages = "902--907",
day = "5",
month = apr,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24010",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:29 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Feb 2012",
}
@Article{Safi:2013:PMT,
author = "Zaki S. Safi and Gernot Frenking",
title = "Protonation of 5-methylhydantoin and its thio
derivatives in the gas phase: a theoretical study",
journal = j-IJQC,
volume = "113",
number = "7",
pages = "908--915",
day = "5",
month = apr,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24017",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:29 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 Jan 2012",
}
@Article{Dhatt:2013:ESR,
author = "Sharmistha Dhatt and Kamal Bhattacharyya",
title = "Embedding scaling relations in {Pad{\'e}}
approximants: Detours to tame divergent perturbation
series",
journal = j-IJQC,
volume = "113",
number = "7",
pages = "916--924",
day = "5",
month = apr,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24025",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:29 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Feb 2012",
}
@Article{Gomez:2013:ESE,
author = "Vivian B. Gomez and Kyle A. Beran",
title = "Energetic stability and electronic properties of
exohedral derivatives of {C$_{20}$: C$_{20}$X$_n$ (X
$=$ H, F, Cl; $ n = 1 $--$4$ )}",
journal = j-IJQC,
volume = "113",
number = "7",
pages = "925--933",
day = "5",
month = apr,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24034",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:29 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 Mar 2012",
}
@Article{Shi:2013:TSS,
author = "De-Heng Shi and Wen-Tao Li and Jin-Feng Sun and
Zun-Lue Zhu",
title = "Theoretical study of spectroscopic and molecular
properties of several low-lying electronic states of
{CO} molecule",
journal = j-IJQC,
volume = "113",
number = "7",
pages = "934--942",
day = "5",
month = apr,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24036",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:29 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 Feb 2012",
}
@Article{Qu:2013:QCS,
author = "Yuhui Qu",
title = "Quantum-chemical study of the spin transition complex
{[Fe(bt)$_2$ (NCS)$_2$ ]} (bt $=$ 2,2$^\prime
$-bithiazoline)",
journal = j-IJQC,
volume = "113",
number = "7",
pages = "943--948",
day = "5",
month = apr,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24040",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:29 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Mar 2012",
}
@Article{Lan:2013:CUS,
author = "You-Zhao Lan and Hong-Lan Kang and Tao Niu",
title = "Comprehensive understanding of size-, shape-, and
composition-dependent polarizabilities of {Si$_m$
C$_n$} ($ m, n = 1 $--$4$ ) clusters",
journal = j-IJQC,
volume = "113",
number = "7",
pages = "949--958",
day = "5",
month = apr,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24041",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:29 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Mar 2012",
}
@Article{Siddiqui:2013:QCS,
author = "Shamoon Ahmad Siddiqui and Tabish Rasheed",
title = "Quantum chemical study of {IrF$_n$} ($ n = 1 $--$7$ )
clusters: an investigation of superhalogen properties",
journal = j-IJQC,
volume = "113",
number = "7",
pages = "959--965",
day = "5",
month = apr,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24053",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:29 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Mar 2012",
}
@Article{Li:2013:DSR,
author = "Minjie Li and Weixia Liu and Chunrong Peng and Qinghua
Ren and Wencong Lu and Wei Deng",
title = "A {DFT} study on reaction of eupatilin with hydroxyl
radical in solution",
journal = j-IJQC,
volume = "113",
number = "7",
pages = "966--974",
day = "5",
month = apr,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24060",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:29 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Mar 2012",
}
@Article{Tao:2013:BAW,
author = "Jia-Yuan Tao and Wei-Hua Mu and Gregory Adam Chass and
Ting-Hua Tang and De-Cai Fang",
title = "Balancing the atomic waistline: Isodensity-based
{SCRF} radii for main-group elements and transition
metals",
journal = j-IJQC,
volume = "113",
number = "7",
pages = "975--984",
day = "5",
month = apr,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24065",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:29 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
keywords = "self-consistent reaction field (SCRF)",
onlinedate = "13 Apr 2012",
}
@Article{Benmachiche:2013:ESC,
author = "Akila Benmachiche and Saber-Mustapha Zendaoui and
Salah-Eddine Bouaoud and Bachir Zouchoune",
title = "Electronic structure and coordination chemistry of
phenanthridine ligand in first-row transition metal
complexes: a {DFT} study",
journal = j-IJQC,
volume = "113",
number = "7",
pages = "985--996",
day = "5",
month = apr,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24071",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:29 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 Mar 2012",
}
@Article{Wang:2013:RCC,
author = "Li Wang and Jianxiang Zhao and Hongqing He and Jinglai
Zhang",
title = "Rate constants calculation of hydrogen abstraction
reactions {CH$_3$ CHBr $+$ HBr} and {CH$_3$CBr$_2$ +
HBr}",
journal = j-IJQC,
volume = "113",
number = "7",
pages = "997--1002",
day = "5",
month = apr,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24076",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:29 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 Apr 2012",
}
@Article{Berriche:2013:OEP,
author = "H. Berriche",
title = "One-electron pseudopotential study of the alkali
hydride cation {NaH$^+$}: Structure, spectroscopy,
transition dipole moments, and radiative lifetimes",
journal = j-IJQC,
volume = "113",
number = "7",
pages = "1003--1009",
day = "5",
month = apr,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24083",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:29 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Mar 2012",
}
@Article{Zhang:2013:CSI,
author = "Ting-Ting Zhang and Xiao-Xia Qi and Jianfeng Jia and
Hai-Shun Wu",
title = "Computational studies on the injection, transport,
absorption, and phosphoresce properties of a series of
cationic iridium {(III)} complexes {[Ir(C$ \wedge
$N)$_2$ (L)$_2$ ]$^+$ (C$ \wedge $N $=$ ppy, tpy,
dfppy, bzq)}",
journal = j-IJQC,
volume = "113",
number = "7",
pages = "1010--1017",
day = "5",
month = apr,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24104",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:29 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Apr 2012",
}
@Article{Liu:2013:ISC,
author = "Nan-Nan Liu and Jing Xu and Yi-Hong Ding",
title = "Inverse sandwich complexes based on low-valent group $
13 $ elements and cyclobutadiene: a theoretical
investigation on {E-C$_4$H$_4$ - E (E = Al, Ga, In,
Tl)}",
journal = j-IJQC,
volume = "113",
number = "7",
pages = "1018--1025",
day = "5",
month = apr,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24114",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:29 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "9 Apr 2012",
}
@Article{Jahani:2013:CAT,
author = "Peyman Mohammadzadeh Jahani and Alireza Nowroozi",
title = "Conformational analysis, tautomeric preference,
intramolecular hydrogen bonding, and solvent effect on
dinitrosamine: a quantum chemical study",
journal = j-IJQC,
volume = "113",
number = "7",
pages = "1026--1033",
day = "5",
month = apr,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24115",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:29 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Apr 2012",
}
@Article{Muniz:2013:RAB,
author = "Jes{\'u}s Mu{\~n}iz and Enrique Sansores and Alfredo
Olea and Edgar Valenzuela",
title = "The role of aromaticity on the building of nanohybrid
materials functionalized with metalated {(Au(III),
Ag(III), Cu(III))} extended porphyrins and
single-walled carbon nanohorns: a theoretical study",
journal = j-IJQC,
volume = "113",
number = "7",
pages = "1034--1046",
day = "5",
month = apr,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24121",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:29 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Apr 2012",
}
@Article{Morgan:2013:BRA,
author = "John D. {Morgan III}",
title = "Book review: {{\booktitle{Advances in quantum
chemistry: Unstable states in the continuous spectra,
part 2: Interpretation, theory, and applications}}}",
journal = j-IJQC,
volume = "113",
number = "7",
pages = "1047--1048",
day = "5",
month = apr,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24397",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:29 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "1 Feb 2013",
}
@Article{Anonymous:2013:CIIf,
author = "Anonymous",
title = "Cover Image: Inside Cover, Volume 113, Issue 7",
journal = j-IJQC,
volume = "113",
number = "7",
pages = "iii--iv",
day = "5",
month = apr,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24413",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:29 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Feb 2013",
}
@Article{Anonymous:2013:CIVg,
author = "Anonymous",
title = "Cover Image, Volume 113, Issue 7",
journal = j-IJQC,
volume = "113",
number = "7",
pages = "i--ii",
day = "5",
month = apr,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24412",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:29 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Feb 2013",
}
@Article{Yan:2013:RTE,
author = "Qi-Long Yan and Svatopluk Zeman",
title = "Reviews: Theoretical evaluation of sensitivity and
thermal stability for high explosives based on quantum
chemistry methods: a brief review",
journal = j-IJQC,
volume = "113",
number = "8",
pages = "1049--1061",
day = "15",
month = apr,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24209",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:32 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Jun 2012",
}
@Article{Jamshidi:2013:GIA,
author = "Zahra Jamshidi and Hossien Farhangian and Zahra
Aliakbar Tehrani",
title = "Glucose interaction with {Au}, {Ag}, and {Cu}
clusters: Theoretical investigation",
journal = j-IJQC,
volume = "113",
number = "8",
pages = "1062--1070",
day = "15",
month = apr,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24122",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:32 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 May 2012",
}
@Article{Wang:2013:TSD,
author = "Jinhu Wang and Qianqian Hou and Xiang Sheng and Jun
Gao and Yongjun Liu and Chengbu Liu",
title = "Theoretical study on the deglycosylation mechanism of
rice {BGlu1} $ \beta $-glucosidase",
journal = j-IJQC,
volume = "113",
number = "8",
pages = "1071--1075",
day = "15",
month = apr,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24131",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:32 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Apr 2012",
}
@Article{Joubert:2013:SFP,
author = "Daniel P. Joubert",
title = "Some formal properties of ensemble density
functionals",
journal = j-IJQC,
volume = "113",
number = "8",
pages = "1076--1085",
day = "15",
month = apr,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24150",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:32 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "9 May 2012",
}
@Article{Salin:2013:QCI,
author = "Alexey V. Salin and Roza M. Aminova and Vladimir I.
Galkin",
title = "Quantum chemical investigation on the reaction
mechanism of tertiary phosphines with unsaturated
carboxylic acids: an insight into kinetic data",
journal = j-IJQC,
volume = "113",
number = "8",
pages = "1086--1094",
day = "15",
month = apr,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24161",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:32 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 May 2012",
}
@Article{Pantos:2013:PBS,
author = "Sotirios I. Pantos and Ekaterini Tiligada",
title = "Protein backbone structure determination using {RDC}:
an inverse kinematics approach with fast and exact
solutions",
journal = j-IJQC,
volume = "113",
number = "8",
pages = "1095--1106",
day = "15",
month = apr,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24166",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:32 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 May 2012",
}
@Article{Nicolas-Vazquez:2013:NAP,
author = "In{\'e}s Nicol{\'a}s-V{\'a}zquez and Guadalupe
P{\'e}rez-Caballero and Annia Galano Jim{\'e}nez and
Georgina Guzm{\'a}n Rangel and Ren{\'e} Miranda
Ruvalcaba",
title = "A novel azocompound,
2-(4-phenylazoaniline)-4-phenylphenol: Spectroscopic
and quantum-chemical approach",
journal = j-IJQC,
volume = "113",
number = "8",
pages = "1107--1115",
day = "15",
month = apr,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24171",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:32 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 May 2012",
}
@Article{Zhao:2013:LHR,
author = "Dong-Xia Zhao and Zhen-Zhen Xu and Zhong-Zhi Yang",
title = "Local {HSAB} rationalization of {Diels--Alder}
reactions by means of ab initio and {ABEEM} $ \sigma
\pi $ methods: Stereoselectivity and reaction rate",
journal = j-IJQC,
volume = "113",
number = "8",
pages = "1116--1127",
day = "15",
month = apr,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24173",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:32 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 May 2012",
}
@Article{Hu:2013:ADM,
author = "Shu-Xian Hu and Jian-Guo Yu and Eddy Y. Zeng",
title = "Atmospheric degradation mechanisms of a simulant
organophosphorus pesticide isopropyl methyl
methylphosphonate: a theoretical consideration",
journal = j-IJQC,
volume = "113",
number = "8",
pages = "1128--1136",
day = "15",
month = apr,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24182",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:32 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Jun 2012",
}
@Article{Cao:2013:DFT,
author = "Zhenfeng Cao and Qibin Chen and Yunxiang Lu and
Honglai Liu and Ying Hu",
title = "Density functional theory study on the interaction
between metalloporphyrins and {NH$_3$}",
journal = j-IJQC,
volume = "113",
number = "8",
pages = "1137--1146",
day = "15",
month = apr,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24192",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:32 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Jun 2012",
}
@Article{Bleda:2013:CTG,
author = "Erdi A. Bleda and Ilhan Yavuz and Zikri Altun and Carl
Trindle",
title = "Computational thermochemistry of glycolaldehyde",
journal = j-IJQC,
volume = "113",
number = "8",
pages = "1147--1154",
day = "15",
month = apr,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24200",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:32 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Jun 2012",
}
@Article{Trindle:2013:SEC,
author = "Carl Trindle and Erdi A. Bleda and Zikri Altun",
title = "Structure and energetics of cyclopropane
carboxaldehyde",
journal = j-IJQC,
volume = "113",
number = "8",
pages = "1155--1161",
day = "15",
month = apr,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24201",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:32 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Jun 2012",
}
@Article{Kong:2013:TSG,
author = "Chui-Peng Kong and Zeng-Xia Zhao and Hong-Xing Zhang",
title = "Theoretical study of gas phase reactions of important
{SOA} intermediates: (cis- and trans-) {BEPOX} and $
\beta $-{IEPOX} with {OH} radical",
journal = j-IJQC,
volume = "113",
number = "8",
pages = "1162--1170",
day = "15",
month = apr,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24226",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:32 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Jun 2012",
}
@Article{Bhavaraju:2013:TAS,
author = "Manikanthan Bhavaraju and Steven R. Gwaltney",
title = "A theoretical analysis of substituted aromatic
compounds",
journal = j-IJQC,
volume = "113",
number = "8",
pages = "1171--1179",
day = "15",
month = apr,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24231",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:32 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Jun 2012",
}
@Article{Dehestani:2013:CVE,
author = "M. Dehestani and Z. Kalantari",
title = "The calculation of vibrational energy levels of
polyatomic molecules including anharmonic effect using
contact transformation perturbation method",
journal = j-IJQC,
volume = "113",
number = "8",
pages = "1180--1191",
day = "15",
month = apr,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24232",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:32 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Jul 2012",
}
@Article{Gao:2013:MCC,
author = "Si-Meng Gao and Wen-Ping Guo and Lin Jin and Yi-Hong
Ding",
title = "Maximum carbonyl-coordination number of scandium:
Computational study of {Sc(CO)$_n$} ($ n = 1 $--$7$ ),
{Sc(CO)$_7^-$} and {Sc(CO)$_6^{3-}$}",
journal = j-IJQC,
volume = "113",
number = "8",
pages = "1192--1199",
day = "15",
month = apr,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24249",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:32 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Jul 2012",
}
@Article{Parameswari:2013:ECC,
author = "Azhagesan Renuga Parameswari and Poomani Kumaradhas",
title = "Exploring the conformation, charge density
distribution and the electrostatic properties of
galanthamine molecule in the active site of {AChE}
using {DFT} and {AIM} theory",
journal = j-IJQC,
volume = "113",
number = "8",
pages = "1200--1208",
day = "15",
month = apr,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24251",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:32 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Jun 2012",
}
@Article{Bibak:2013:NST,
author = "Khodakhast Bibak",
title = "The number of spanning trees in an $ (r, s)
$-semiregular graph and its line graph",
journal = j-IJQC,
volume = "113",
number = "8",
pages = "1209--1212",
day = "15",
month = apr,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24252",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:32 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Jun 2012",
}
@Article{Jin:2013:IMB,
author = "Tao Jin and Xiaoyu Li and Haiqing Sun",
title = "Interaction mechanisms between poly(amido-amine) and
nano-silicon dioxide",
journal = j-IJQC,
volume = "113",
number = "8",
pages = "1213--1224",
day = "15",
month = apr,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24260",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:32 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Jul 2012",
}
@Article{Zhang:2013:DYG,
author = "Laibin Zhang and Tingqi Ren",
title = "Distinguishing {yy-G} tautomers by their spectroscopic
signatures: a theoretical investigation",
journal = j-IJQC,
volume = "113",
number = "8",
pages = "1225--1233",
day = "15",
month = apr,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24267",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:32 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Jul 2012",
}
@Article{Lungu:2013:SPM,
author = "Radu P. Lungu",
title = "Statistical physics of a mesoscopic fermion system
inside a rectangular box",
journal = j-IJQC,
volume = "113",
number = "8",
pages = "1234--1242",
day = "15",
month = apr,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24128",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:32 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
note = "See comments
\cite{Toutounji:2013:LEC,Lungu:2013:LER}.",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Apr 2012",
}
@Article{Toutounji:2013:LEC,
author = "Mohamad Toutounji",
title = "Letters to the {Editor}: Comment on {``Statistical
physics of a mesoscopic fermion system inside a
rectangular box'' by Radu Lungu}",
journal = j-IJQC,
volume = "113",
number = "8",
pages = "1243--1243",
day = "15",
month = apr,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24382",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:32 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
note = "See \cite{Lungu:2013:SPM} and response
\cite{Lungu:2013:LER}.",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Jan 2013",
}
@Article{Lungu:2013:LER,
author = "Radu P. Lungu",
title = "Letters to the {Editor}: Reply on {``Comment on
`Statistical physics of a mesoscopic fermion system
inside a rectangular box'\,''}",
journal = j-IJQC,
volume = "113",
number = "8",
pages = "1244--1244",
day = "15",
month = apr,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24381",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:32 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
note = "See \cite{Lungu:2013:SPM,Toutounji:2013:LEC}.",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Jan 2013",
}
@Article{Anonymous:2013:CIIg,
author = "Anonymous",
title = "Cover Image: Inside Cover, Volume 113, Issue 8",
journal = j-IJQC,
volume = "113",
number = "8",
pages = "iii--iv",
day = "15",
month = apr,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24425",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:32 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Mar 2013",
}
@Article{Anonymous:2013:CIVh,
author = "Anonymous",
title = "Cover Image, Volume 113, Issue 8",
journal = j-IJQC,
volume = "113",
number = "8",
pages = "i--ii",
day = "15",
month = apr,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24424",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 6 06:08:32 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Mar 2013",
}
@Article{Paine:2013:CST,
author = "S. W. Paine and A. Salam",
title = "Computational study of tautomerism and aromaticity in
mono- and dithio-substituted tropolone",
journal = j-IJQC,
volume = "113",
number = "9",
pages = "1245--1252",
day = "5",
month = may,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24268",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Apr 30 14:41:03 MDT 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Jul 2012",
}
@Article{Yang:2013:RIF,
author = "Ciann-Dong Yang and Kuan-Chang Su",
title = "Reconstructing interference fringes in slit
experiments by complex quantum trajectories",
journal = j-IJQC,
volume = "113",
number = "9",
pages = "1253--1263",
day = "5",
month = may,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24269",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Apr 30 14:41:03 MDT 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Jul 2012",
}
@Article{Yuan:2013:TPS,
author = "Yuan Yuan and Longjiu Cheng",
title = "Theoretical prediction for the structures of gas phase
lithium oxide clusters: {(Li$_2$O)$_n$} ($ n = 1 $--$8$
)",
journal = j-IJQC,
volume = "113",
number = "9",
pages = "1264--1271",
day = "5",
month = may,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24274",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Apr 30 14:41:03 MDT 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Jul 2012",
}
@Article{Saikia:2013:CEN,
author = "Nabanita Saikia and Ramesh C. Deka",
title = "A comparison of the effect of nanotube chirality and
electronic properties on the {$\pi$}--{$\pi$}
interaction of single-wall carbon nanotubes with
pyrazinamide antitubercular drug",
journal = j-IJQC,
volume = "113",
number = "9",
pages = "1272--1284",
day = "5",
month = may,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24275",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Apr 30 14:41:03 MDT 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Jul 2012",
}
@Article{Khan:2013:TSB,
author = "Imad Khan and Iftikhar Ahmad",
title = "Theoretical studies of the band structure and
optoelectronic properties of {ZnO$_x$S$_{1 - x}$}",
journal = j-IJQC,
volume = "113",
number = "9",
pages = "1285--1292",
day = "5",
month = may,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24277",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Apr 30 14:41:03 MDT 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Jul 2012",
}
@Article{Bai:2013:MMM,
author = "Xiangbin Bai and Qingzhong Li and Ran Li and Jianbo
Cheng and Wenzuo Li",
title = "Is a {MH (M = Be and Mg)} radical a better electron
donor in halogen-hydride interaction?: a theoretical
comparison with {HMH}",
journal = j-IJQC,
volume = "113",
number = "9",
pages = "1293--1298",
day = "5",
month = may,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24279",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Apr 30 14:41:03 MDT 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Jul 2012",
}
@Article{Zhao:2013:DFT,
author = "Li-Jiao Zhao and Xin-Yan Ma and Ru-Gang Zhong",
title = "A density functional theory investigation on the
formation mechanisms of {DNA} interstrand crosslinks
induced by chloroethylnitrosoureas",
journal = j-IJQC,
volume = "113",
number = "9",
pages = "1299--1306",
day = "5",
month = may,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24283",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Apr 30 14:41:03 MDT 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Jul 2012",
}
@Article{Li:2013:RRT,
author = "Chun Li and Liming Wang and Zong-Chao Yan",
title = "Recursion relations for the three-electron subsidiary
integral {$ W(l, m, n; \alpha, \beta, \gamma) $}",
journal = j-IJQC,
volume = "113",
number = "9",
pages = "1307--1315",
day = "5",
month = may,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24284",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Apr 30 14:41:03 MDT 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Jul 2012",
}
@Article{Yi:2013:EMC,
author = "Pinggui Yi and Zhengjun Liu and Zhaoxu Wang and
Xianyong Yu and Jiming Zhou and Bo Hou and Qingzhong
Li",
title = "Effect of metal cations {[Li$^+$, Na$^+$, K$^+$,
Be$^{2+}$, Mg$^{2+}$, and Ca$^{2+}$ ]} on the structure
of 2-(3$^\prime$-hydroxy-2$^\prime$-pyridyl)benzoxazole:
a theoretical investigation",
journal = j-IJQC,
volume = "113",
number = "9",
pages = "1316--1324",
day = "5",
month = may,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24286",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Apr 30 14:41:03 MDT 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Jul 2012",
}
@Article{Kulkarni:2013:SDE,
author = "Anant D. Kulkarni and Dhurba Rai and Shridhar P. Gejji
and Libero J. Bartolotti and Rajeev K. Pathak",
title = "Structuring and destructuring effects along a pathway
toward formation of zwitterionic
{glycine\dottedbond{}(H$_2$O)$_2$} complex: many body
analysis of clusters and molecular electrostatic
potential investigations",
journal = j-IJQC,
volume = "113",
number = "9",
pages = "1325--1332",
day = "5",
month = may,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24287",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Apr 30 14:41:03 MDT 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Jul 2012",
}
@Article{Skouteris:2013:EMT,
author = "Dimitrios Skouteris and Antonio Lagan{\`a}",
title = "Electronuclear multiconfiguration time-dependent
{Hartree} calculations on the confined {H} atom with
mobile electron and nucleus",
journal = j-IJQC,
volume = "113",
number = "9",
pages = "1333--1338",
day = "5",
month = may,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24295",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Apr 30 14:41:03 MDT 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 Jul 2012",
}
@Article{Shi:2013:RBA,
author = "Hongwei Shi and Xiangui Huang and Guixia Liu and
Kunqian Yu and Congying Xu and Weihua Li and Bubing
Zeng and Yun Tang",
title = "The role of benzoic acid in proline-catalyzed
asymmetric {Michael} addition: a density functional
theory study",
journal = j-IJQC,
volume = "113",
number = "9",
pages = "1339--1348",
day = "5",
month = may,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24297",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Apr 30 14:41:03 MDT 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Jul 2012",
}
@Article{Berriche:2013:ESS,
author = "Hamid Berriche",
title = "Electronic, spectra, and spin orbit interaction for
{FrAr} {van der Waals} system",
journal = j-IJQC,
volume = "113",
number = "9",
pages = "1349--1357",
day = "5",
month = may,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24302",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Apr 30 14:41:03 MDT 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Aug 2012",
}
@Article{Wang:2013:NTS,
author = "Kun Wang and Jian-Guo Zhang and Tian-Tian Man and Man
Wu and Shao-Wen Zhang and Tong-Lai Zhang and Li Yang",
title = "Novel theoretical studies of the dehydrogenation of
{LiBH$_2$NH$_3$}",
journal = j-IJQC,
volume = "113",
number = "9",
pages = "1358--1364",
day = "5",
month = may,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24304",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Apr 30 14:41:03 MDT 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Aug 2012",
}
@Article{Touil:2013:CSC,
author = "M'hamed Touil and Najat Hajjaji and Dage Sundholm and
Hassan Raba{\^a}",
title = "Computational studies of the corrosion-inhibition
efficiency of iron by triazole surfactants",
journal = j-IJQC,
volume = "113",
number = "9",
pages = "1365--1371",
day = "5",
month = may,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24310",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Apr 30 14:41:03 MDT 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Aug 2012",
}
@Article{Mamedov:2013:UAT,
author = "B. A. Mamedov",
title = "Unified analytical treatment for calculation of the
two-dimensional {Franck--Condon} factors using the
{Duschinsky} transformation",
journal = j-IJQC,
volume = "113",
number = "9",
pages = "1372--1375",
day = "5",
month = may,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24313",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Apr 30 14:41:03 MDT 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Aug 2012",
}
@Article{Caicedo:2013:TSN,
author = "Carolina Caicedo and Ana Mart{\'\i}nez and Ernesto
Rivera",
title = "Theoretical study of novel porphyrins bearing electron
donor--acceptor groups",
journal = j-IJQC,
volume = "113",
number = "9",
pages = "1376--1383",
day = "5",
month = may,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24316",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Apr 30 14:41:03 MDT 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Aug 2012",
}
@Article{Stanchev:2013:DSP,
author = "Stancho Stanchev and Javor Mitkov and Maya Georgieva
and Alexander Zlatkov",
title = "{DFT} study of the physicochemical characteristics and
spectral behavior of new 8-substituted
1,3,7-trimethylxanthines",
journal = j-IJQC,
volume = "113",
number = "9",
pages = "1384--1393",
day = "5",
month = may,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24320",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Apr 30 14:41:03 MDT 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 Aug 2012",
}
@Article{Ahmed:2013:SCH,
author = "Ashour A. Ahmed and Oliver K{\"u}hn and Rifaat H.
Hilal and Mohamed F. Shibl",
title = "Structure and cooperativity of the hydrogen bonds in
sodium dihydrogen triacetate",
journal = j-IJQC,
volume = "113",
number = "9",
pages = "1394--1400",
day = "5",
month = may,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24328",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Apr 30 14:41:03 MDT 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 Sep 2012",
}
@Article{Ona:2013:OLC,
author = "Ofelia B. O{\~n}a and Diego R. Alcoba and William
Tiznado and Alicia Torre and Luis Lain",
title = "An orbital localization criterion based on the
topological analysis of the electron localization
function",
journal = j-IJQC,
volume = "113",
number = "9",
pages = "1401--1408",
day = "5",
month = may,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24332",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Apr 30 14:41:03 MDT 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 Sep 2012",
}
@Article{Wang:2013:QCS,
author = "Chunling Wang and Xiaoke Yang and Endong Wang and
Baiqing Li",
title = "Quantum chemistry studies of adenosine 2503
methylation by {S}-adenosylmethionine-dependent
enzymes",
journal = j-IJQC,
volume = "113",
number = "9",
pages = "1409--1415",
day = "5",
month = may,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24333",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Apr 30 14:41:03 MDT 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 Sep 2012",
}
@Article{Kong:2013:TCL,
author = "Chui-Peng Kong and Zeng-Xia Zhao and Hong-Xing Zhang",
title = "Theoretical computation of low-lying electronic states
of {HCNS}: a {CASPT2} study",
journal = j-IJQC,
volume = "113",
number = "9",
pages = "1416--1421",
day = "5",
month = may,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24334",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Apr 30 14:41:03 MDT 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Oct 2012",
}
@Article{Vignale:2013:LEC,
author = "Giovanni Vignale and Carsten A. Ullrich and Klaus
Capelle",
title = "Letters to the {Editor}: Comment on {``Density and
physical current density functional theory'' by
Xiao-Yin Pan and Viraht Sahni}",
journal = j-IJQC,
volume = "113",
number = "9",
pages = "1422--1423",
day = "5",
month = may,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24327",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Apr 30 14:41:03 MDT 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
note = "See \cite{Pan:2010:DPC,Pan:2013:LER,Pan:2014:LEC}.",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Oct 2012",
}
@Article{Pan:2013:LER,
author = "Xiao-Yin Pan and Viraht Sahni",
title = "Letters to the {Editor}: Reply to the comment by
{Vignale et al}",
journal = j-IJQC,
volume = "113",
number = "9",
pages = "1424--1425",
day = "5",
month = may,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24326",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Apr 30 14:41:03 MDT 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
note = "See \cite{Pan:2010:DPC,Vignale:2013:LEC,Pan:2014:LEC}.",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Oct 2012",
}
@Article{Anonymous:2013:CIIh,
author = "Anonymous",
title = "Cover Image: Inside Cover, Volume 113, Issue 9",
journal = j-IJQC,
volume = "113",
number = "9",
pages = "iii--iv",
day = "5",
month = may,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24440",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Apr 30 14:41:03 MDT 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Mar 2013",
}
@Article{Anonymous:2013:CIVi,
author = "Anonymous",
title = "Cover Image, Volume 113, Issue 9",
journal = j-IJQC,
volume = "113",
number = "9",
pages = "i--ii",
day = "5",
month = may,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24439",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Apr 30 14:41:03 MDT 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Mar 2013",
}
@Article{Rohilla:2013:TES,
author = "Mehak Rohilla and Neetu Goel and Tej Vir Singh and P.
Venugopalan and N. V. Suresh Kumar and K. Tewari",
title = "Theoretical and experimental studies on solubility and
reactivity behavior of lysergol, elymoclavine, and
dihydrolysergol",
journal = j-IJQC,
volume = "113",
number = "10",
pages = "1427--1435",
day = "15",
month = may,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24335",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Apr 30 14:41:07 MDT 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Oct 2012",
}
@Article{Yurovsky:2013:SWY,
author = "Vladimir A. Yurovsky",
title = "On spin wavefunctions and {Young} orthogonal
matrices",
journal = j-IJQC,
volume = "113",
number = "10",
pages = "1436--1439",
day = "15",
month = may,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24337",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Apr 30 14:41:07 MDT 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
note = "See erratum \cite{Yurovsky:2015:ESW}.",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Oct 2012",
}
@Article{Cao:2013:SEP,
author = "Yang Cao and Dawei Wang and Bin Liu and Guijun Yao and
Yutuo Fu and Xiaojun Li and Zhenggang Bi",
title = "The structure and electronic property of the smallest
{C$_{20}$}-glycine and {Gd}-encapsulated
{C$_{20}$}-glycine derivatives with potentially
biological activity",
journal = j-IJQC,
volume = "113",
number = "10",
pages = "1440--1446",
day = "15",
month = may,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24338",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Apr 30 14:41:07 MDT 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Oct 2012",
}
@Article{Lakehal:2013:TIY,
author = "Salima Lakehal and Nadia Ouddai and Douniazed Hannachi
and Mohmed Bououdina",
title = "Theoretical investigation of ytterbium trichelates
compounds",
journal = j-IJQC,
volume = "113",
number = "10",
pages = "1447--1452",
day = "15",
month = may,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24339",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Apr 30 14:41:07 MDT 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Oct 2012",
}
@Article{Sun:2013:CEW,
author = "Chang-Liang Sun and Xiao-Nan Jiang and Chang-Sheng
Wang",
title = "Cooperative enhancement of water binding to
antiparallel $\beta$-sheet models: {Analysis} by ab
initio calculations",
journal = j-IJQC,
volume = "113",
number = "10",
pages = "1453--1460",
day = "15",
month = may,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24340",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Apr 30 14:41:07 MDT 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Oct 2012",
}
@Article{Kiametis:2013:AIM,
author = "Alessandra S. Kiametis and Jo{\~a}o B. L. Martins and
Luiz A. S. Romeiro and Ricardo Gargano",
title = "Acetylcholinesterase inhibitors: {Modeling} potential
candidates",
journal = j-IJQC,
volume = "113",
number = "10",
pages = "1461--1466",
day = "15",
month = may,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24341",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Apr 30 14:41:07 MDT 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Nov 2012",
}
@Article{Zeng:2013:BCQ,
author = "G. H. Zeng and D. Q. Fang and W. J. Wu and R. Zhang
and W. G. Xie and J. H. Wu and Y. Shen",
title = "Binding conformations, {QSAR}, and molecular design of
{Alkene}-3-quinolinecarbonitriles as {Src} inhibitors",
journal = j-IJQC,
volume = "113",
number = "10",
pages = "1467--1478",
day = "15",
month = may,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24344",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Apr 30 14:41:07 MDT 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Oct 2012",
}
@Article{Kristyan:2013:TVC,
author = "Sandor Kristyan",
title = "Theory of variational calculation with a scaling
correct moment functional to solve the electronic
{Schr{\"o}dinger} equation directly for ground state
one-electron density and electronic energy",
journal = j-IJQC,
volume = "113",
number = "10",
pages = "1479--1492",
day = "15",
month = may,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24345",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Apr 30 14:41:07 MDT 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Oct 2012",
}
@Article{Li:2013:CDD,
author = "Hua-Wei Li and Sabyasachi Kar and Pinghui Jiang",
title = "Calculations of dynamic dipole polarizabilities of
{Li} and {Na} atoms in {Debye} plasma using the model
potential technique",
journal = j-IJQC,
volume = "113",
number = "10",
pages = "1493--1497",
day = "15",
month = may,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24347",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Apr 30 14:41:07 MDT 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Oct 2012",
}
@Article{Sulston:2013:TGF,
author = "Kenneth W. Sulston and Sydney G. Davison",
title = "Tensorial green-function theory of atomic-wire
{T}-junction transmission",
journal = j-IJQC,
volume = "113",
number = "10",
pages = "1498--1502",
day = "15",
month = may,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24350",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Apr 30 14:41:07 MDT 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Oct 2012",
}
@Article{Roy:2013:SSE,
author = "Amlan K. Roy",
title = "Studies on some exponential-screened {Coulomb}
potentials",
journal = j-IJQC,
volume = "113",
number = "10",
pages = "1503--1510",
day = "15",
month = may,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24351",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Apr 30 14:41:07 MDT 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Oct 2012",
}
@Article{Han:2013:TIG,
author = "Guangzhan Han and Yanli Ding and Ping Qian and Chao
Zhang and Wei Song",
title = "Theoretical investigation of gas phase
ethanol--(water)$_n$ ($ n = 1 $--$5$ ) clusters and
comparison with gas phase pure water clusters
(water)$_n$ ($ n = 2 $--$6$ )",
journal = j-IJQC,
volume = "113",
number = "10",
pages = "1511--1521",
day = "15",
month = may,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24352",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Apr 30 14:41:07 MDT 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 Oct 2012",
}
@Article{Toprek:2013:SPD,
author = "Dragan Toprek and Zoran Ivi{\'c} and Darko Kapor and
Sreten Leki{\'c}",
title = "Stationary polarons in discrete molecular chains",
journal = j-IJQC,
volume = "113",
number = "10",
pages = "1522--1533",
day = "15",
month = may,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24353",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Apr 30 14:41:07 MDT 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Nov 2012",
}
@Article{Morales-Bayuelo:2013:UER,
author = "Alejandro Morales-Bayuelo",
title = "Understanding the electronic reorganization in the
thermal isomerization reaction of
trans-3,4-dimethylcyclobutene. {Origins} of outward
Pseudodiradical $ 2 n + 2 \pi $ torquoselectivity",
journal = j-IJQC,
volume = "113",
number = "10",
pages = "1534--1543",
day = "15",
month = may,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24354",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Apr 30 14:41:07 MDT 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Nov 2012",
}
@Article{Rico:2013:TRS,
author = "Jaime Fern{\'a}ndez Rico and Rafael L{\'o}pez and
Ignacio Ema and Guillermo Ram{\'\i}rez",
title = "Translation of real solid spherical harmonics",
journal = j-IJQC,
volume = "113",
number = "10",
pages = "1544--1548",
day = "15",
month = may,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24356",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Apr 30 14:41:07 MDT 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Oct 2012",
}
@Article{Ghatee:2013:PAS,
author = "Mohammad Hadi Ghatee and Leila Pakdel",
title = "Pyridine adsorption on small {Ni}$_n$-cluster ($ n =
2, 3, 4 $ ): a study of geometry and electronic
structure",
journal = j-IJQC,
volume = "113",
number = "10",
pages = "1549--1555",
day = "15",
month = may,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24358",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Apr 30 14:41:07 MDT 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Nov 2012",
}
@Article{Moncada:2013:HIE,
author = "F{\'e}lix Moncada and Lalita S. Uribe and Jonathan
Romero and Andr{\'e}s Reyes",
title = "Hydrogen isotope effects on covalent and noncovalent
interactions: the case of protonated rare gas
clusters",
journal = j-IJQC,
volume = "113",
number = "10",
pages = "1556--1561",
day = "15",
month = may,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24360",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Apr 30 14:41:07 MDT 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Nov 2012",
}
@Article{Lu:2013:ISM,
author = "Xiuhui Lu and Zhenxia Lian and Dongting Liu and Weijie
Bao",
title = "Ab initio study of the mechanism of forming a
spiro-heterocyclic ring compound involving {Si} and
{Ge} from dichlorosilylene germylidene({Cl$_2$SiGe}:)
and formaldehyde",
journal = j-IJQC,
volume = "113",
number = "10",
pages = "1562--1567",
day = "15",
month = may,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24361",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Apr 30 14:41:07 MDT 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Nov 2012",
}
@Article{Koch:2013:WHC,
author = "Wolfhard H. G. Koch",
title = "On the {``Wolfsberg--Helmholz Conjecture'' of
``Extended--H{\"u}ckel Theory''}",
journal = j-IJQC,
volume = "113",
number = "10",
pages = "1568--1572",
day = "15",
month = may,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24362",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Apr 30 14:41:07 MDT 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Nov 2012",
}
@Article{Koch:2013:EIM,
author = "Wolfhard H. G. Koch",
title = "Explicit and implicit multi-center integrations",
journal = j-IJQC,
volume = "113",
number = "10",
pages = "1573--1583",
day = "15",
month = may,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24363",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Apr 30 14:41:07 MDT 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Nov 2012",
}
@Article{Becerra:2013:NBO,
author = "Marcos Becerra and V{\'\i}ctor Posligua and Eduardo V.
Lude{\~n}a",
title = "Non-{Born--Oppenheimer} nuclear and electronic
densities for a {Hooke--Coulomb} model for a
four-particle system",
journal = j-IJQC,
volume = "113",
number = "10",
pages = "1584--1590",
day = "15",
month = may,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24368",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Apr 30 14:41:07 MDT 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Dec 2012",
}
@Article{Lin:2013:IIT,
author = "He Lin and Shun-Guan Zhu and Lin Zhang and Xin-Hua
Peng and Peng-Yuan Chen and Hong-Zhen Li",
title = "Intermolecular interactions, thermodynamic properties,
crystal structure, and detonation performance of
{HMX\slash NTO} cocrystal explosive",
journal = j-IJQC,
volume = "113",
number = "10",
pages = "1591--1599",
day = "15",
month = may,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24369",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Apr 30 14:41:07 MDT 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Dec 2012",
}
@Article{Fabiano:2013:ETB,
author = "E. Fabiano and Lucian A. Constantin and F. Della
Sala",
title = "Erratum: {Testing} the broad applicability of the
{PBEint GGA} functional and its one-parameter hybrid
form",
journal = j-IJQC,
volume = "113",
number = "10",
pages = "1600--1600",
day = "15",
month = may,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24408",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Apr 30 14:41:07 MDT 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
note = "See \cite{Fabiano:2013:TBA}.",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Feb 2013",
}
@Article{Burke:2013:EDN,
author = "Kieron Burke and Lucas O. Wagner",
title = "Erratum: {DFT} in a nutshell",
journal = j-IJQC,
volume = "113",
number = "10",
pages = "1601--1601",
day = "15",
month = may,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24411",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Apr 30 14:41:07 MDT 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
note = "See \cite{Burke:2013:TRD}.",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Feb 2013",
}
@Article{Anonymous:2013:CIIi,
author = "Anonymous",
title = "Cover Image: Inside Cover, Volume 113, Issue 10",
journal = j-IJQC,
volume = "113",
number = "10",
pages = "iii--iv",
day = "15",
month = may,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24446",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Apr 30 14:41:07 MDT 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Apr 2013",
}
@Article{Anonymous:2013:CIVj,
author = "Anonymous",
title = "Cover Image, Volume 113, Issue 10",
journal = j-IJQC,
volume = "113",
number = "10",
pages = "i--ii",
day = "15",
month = may,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24445",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Apr 30 14:41:07 MDT 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Apr 2013",
}
@Article{Jenkins:2013:PQT,
author = "Samantha Jenkins",
title = "Perspective: Quantum topology phase diagrams for
molecules, clusters, and solids",
journal = j-IJQC,
volume = "113",
number = "11",
pages = "1603--1608",
day = "5",
month = jun,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24398",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Apr 30 14:41:10 MDT 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "1 Feb 2013",
}
@Article{Scheiner:2013:RDC,
author = "Steve Scheiner",
title = "Reviews: Detailed comparison of the pnicogen bond with
chalcogen, halogen, and hydrogen bonds",
journal = j-IJQC,
volume = "113",
number = "11",
pages = "1609--1620",
day = "5",
month = jun,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24357",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Apr 30 14:41:10 MDT 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Oct 2012",
}
@Article{Shibl:2013:MAE,
author = "Mohamed F. Shibl and Li Dang and Rajesh K. Raju and
Michael B. Hall and Edward N. Brothers",
title = "A mechanism for the addition of ethylene to nickel
bis-dithiolene",
journal = j-IJQC,
volume = "113",
number = "11",
pages = "1621--1625",
day = "5",
month = jun,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24370",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Apr 30 14:41:10 MDT 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Dec 2012",
}
@Article{Ryabinkin:2013:ERB,
author = "Ilya G. Ryabinkin and Viktor N. Staroverov",
title = "Exact relations between the electron density and
external potential for systems of interacting and
noninteracting electrons",
journal = j-IJQC,
volume = "113",
number = "11",
pages = "1626--1632",
day = "5",
month = jun,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24374",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Apr 30 14:41:10 MDT 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 Dec 2012",
}
@Article{Messaoudi:2013:ERT,
author = "Sabri Messaoudi and Bechir Bejaoui and Fourat Akrout
and Malika Bel Hassen and Cherif Sammari",
title = "Exploration of the reactivity of {N$_2$O$_5$} with two
{Si(OH)$_4$} monomers using electronic structure
methods",
journal = j-IJQC,
volume = "113",
number = "11",
pages = "1633--1640",
day = "5",
month = jun,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24378",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Apr 30 14:41:10 MDT 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Dec 2012",
}
@Article{Song:2013:EBE,
author = "Ming-Xing Song and Zhao-Min Hao and Zhi-Jian Wu and
Shu-Yan Song and Liang Zhou and Rui-Ping Deng and
Hong-Jie Zhang",
title = "Efficient blue-emitting {Ir(III)} complexes with
phenyl-methyl-benzimidazolyl and picolinate ligands: a
{DFT} and time-dependent {DFT} study",
journal = j-IJQC,
volume = "113",
number = "11",
pages = "1641--1649",
day = "5",
month = jun,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24379",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Apr 30 14:41:10 MDT 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Jan 2013",
}
@Article{Motaghiani:2013:DFS,
author = "Shahram Motaghiani and Kavoos Mirabbaszadeh",
title = "Density functional study of platinum polyyne monomer,
oligomer, and polymer: Ground state geometrical and
electronic structures",
journal = j-IJQC,
volume = "113",
number = "11",
pages = "1650--1659",
day = "5",
month = jun,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24380",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Apr 30 14:41:10 MDT 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Jan 2013",
}
@Article{Qin:2013:LAP,
author = "Yufang Qin and Li Zheng and Jifeng Huang",
title = "Locating apoptosis proteins by incorporating the
signal peptide cleavage sites into the general form of
{Chou}'s Pseudo amino acid composition",
journal = j-IJQC,
volume = "113",
number = "11",
pages = "1660--1667",
day = "5",
month = jun,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24383",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Apr 30 14:41:10 MDT 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Jan 2013",
}
@Article{Anonymous:2013:CIIj,
author = "Anonymous",
title = "Cover Image: Inside Cover, Volume 113, Issue 11",
journal = j-IJQC,
volume = "113",
number = "11",
pages = "iii--iv",
day = "5",
month = jun,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24455",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Apr 30 14:41:10 MDT 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Apr 2013",
}
@Article{Anonymous:2013:CIVk,
author = "Anonymous",
title = "Cover Image, Volume 113, Issue 11",
journal = j-IJQC,
volume = "113",
number = "11",
pages = "i--ii",
day = "5",
month = jun,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24454",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Apr 30 14:41:10 MDT 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Apr 2013",
}
@Article{Ilatovskiy:2013:PQM,
author = "Andrey V. Ilatovskiy and Ruben Abagyan and Irina
Kufareva",
title = "Perspectives: Quantum mechanics approaches to drug
research in the era of structural chemogenomics",
journal = j-IJQC,
volume = "113",
number = "12",
pages = "1669--1675",
day = "15",
month = jun,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24400",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 15 06:37:37 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Feb 2013",
}
@Article{vonLilienfeld:2013:TRF,
author = "O. Anatole von Lilienfeld",
title = "Tutorial Reviews: First principles view on chemical
compound space: {Gaining} rigorous atomistic control of
molecular properties",
journal = j-IJQC,
volume = "113",
number = "12",
pages = "1676--1689",
day = "15",
month = jun,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24375",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 15 06:37:37 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Feb 2013",
}
@Article{Bhattacharya:2013:FSM,
author = "Sumantra Bhattacharya and Nayana Vaval and Sourav
Pal",
title = "{Fock} space multireference coupled cluster theory:
{Study} of shape resonance",
journal = j-IJQC,
volume = "113",
number = "12",
pages = "1690--1695",
day = "15",
month = jun,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24387",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 15 06:37:37 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Jan 2013",
}
@Article{Huang:2013:CIA,
author = "Wen-Fei Huang and Hsin-Tsung Chen and M. C. Lin",
title = "Computational investigation of the adsorption and
reactions of {SiH$_x$} ( $ x = 0 $--$4$ ) on {TiO$_2$}
anatase (101) and rutile (110) surfaces",
journal = j-IJQC,
volume = "113",
number = "12",
pages = "1696--1708",
day = "15",
month = jun,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24388",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 15 06:37:37 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Jan 2013",
}
@Article{daSilva:2013:CDS,
author = "Lu{\'\i}s Pinto da Silva and Joaquim C. G. Esteves da
Silva",
title = "Chemiluminescence of 1,2-dioxetanone studied by a
closed-shell {DFT} approach",
journal = j-IJQC,
volume = "113",
number = "12",
pages = "1709--1716",
day = "15",
month = jun,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24389",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 15 06:37:37 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Jan 2013",
}
@Article{Valadbeigi:2013:DCQ,
author = "Younes Valadbeigi and Hossein Farrokhpour",
title = "{DFT}, {CBS-Q}, {W1BD} and {G4MP2} calculation of the
proton and electron affinities, gas phase basicities
and ionization energies of saturated and unsaturated
carboxylic acids {(C$_1$--C$_4$ )}",
journal = j-IJQC,
volume = "113",
number = "12",
pages = "1717--1721",
day = "15",
month = jun,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24391",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 15 06:37:37 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Jan 2013",
}
@Article{Mandra:2013:DNR,
author = "Salvatore Mandr{\`a} and St{\'e}phanie Valleau and
Michele Ceotto",
title = "Deep nuclear resonant tunneling thermal rate constant
calculations",
journal = j-IJQC,
volume = "113",
number = "12",
pages = "1722--1734",
day = "15",
month = jun,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24395",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 15 06:37:37 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 Feb 2013",
}
@Article{Raghunath:2013:ICK,
author = "Putikam Raghunath and Yun-Min Lee and Shang-Ying Wu
and Jong-Shinn Wu and Ming-Chang Lin",
title = "Ab initio chemical kinetics for reactions of {H} atoms
with {SiH} $_x$ ( $ x = 1 $--$3$ ) radicals and related
unimolecular decomposition processes",
journal = j-IJQC,
volume = "113",
number = "12",
pages = "1735--1746",
day = "15",
month = jun,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24396",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 15 06:37:37 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Feb 2013",
}
@Article{Anonymous:2013:CIIk,
author = "Anonymous",
title = "Cover Image: Inside Cover, Volume 113, Issue 12",
journal = j-IJQC,
volume = "113",
number = "12",
pages = "iii--iv",
day = "15",
month = jun,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24465",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 15 06:37:37 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 May 2013",
}
@Article{Anonymous:2013:CIVl,
author = "Anonymous",
title = "Cover Image, Volume 113, Issue 12",
journal = j-IJQC,
volume = "113",
number = "12",
pages = "i--ii",
day = "15",
month = jun,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24464",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 15 06:37:37 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 May 2013",
}
@Article{Khatua:2013:RDD,
author = "Munmun Khatua and Debdutta Chakraborty and Pratim
Kumar Chattaraj",
title = "Reviews: Density dynamics in some quantum systems",
journal = j-IJQC,
volume = "113",
number = "13",
pages = "1747--1771",
day = "5",
month = jul,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24402",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 15 06:37:41 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Feb 2013",
}
@Article{Zaitsevskii:2013:ICG,
author = "Andr{\'e}i Zaitsevskii and Anatoly V. Titov",
title = "Interaction of copernicium with gold: {Assessment} of
applicability of simple density functional theories",
journal = j-IJQC,
volume = "113",
number = "13",
pages = "1772--1774",
day = "5",
month = jul,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24429",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 15 06:37:41 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Mar 2013",
}
@Article{Karafiloglou:2013:UES,
author = "Padeleimon Karafiloglou and Katerina Kyriakidou",
title = "Unpaired electrons at the second-order reduced density
matrix level: {Covalent} bonding, and {Coulomb} and
{Fermi} correlations in closed shell systems",
journal = j-IJQC,
volume = "113",
number = "13",
pages = "1775--1786",
day = "5",
month = jul,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24399",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 15 06:37:41 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Feb 2013",
}
@Article{Frank:2013:SCH,
author = "Andrea Frank and Andreas Berkefeld and Matthias
Drexler and Heiko M. M{\"o}ller and Thomas E. Exner",
title = "Small changes --- Huge influences: {NMR} chemical
shifts of {Ni(II)} complexes with polar substrates",
journal = j-IJQC,
volume = "113",
number = "13",
pages = "1787--1793",
day = "5",
month = jul,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24401",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 15 06:37:41 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Feb 2013",
}
@Article{Poulain:2013:IPP,
author = "Enrique Poulain and Alberto Rubio-Ponce and Victor
Hugo Uc and Virineya Bertin and Oscar Olvera-Neria",
title = "Importance of {Pd} and {Pt} excited states in {N$_2$
O} capture and activation: a comparative study with
{Rh} and {Au} atoms",
journal = j-IJQC,
volume = "113",
number = "13",
pages = "1794--1802",
day = "5",
month = jul,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24405",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 15 06:37:41 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Feb 2013",
}
@Article{Alipour:2013:APD,
author = "Mojtaba Alipour and Afshan Mohajeri",
title = "Assessing the performance of density functional theory
for the dynamic polarizabilities of amino acids:
{Treatment} of correlation and role of exact exchange",
journal = j-IJQC,
volume = "113",
number = "13",
pages = "1803--1811",
day = "5",
month = jul,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24406",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 15 06:37:41 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Feb 2013",
}
@Article{Anonymous:2013:CIIl,
author = "Anonymous",
title = "Cover Image: Inside Cover, Volume 113, Issue 13",
journal = j-IJQC,
volume = "113",
number = "13",
pages = "iii--iv",
day = "5",
month = jul,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24477",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 15 06:37:41 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 May 2013",
}
@Article{Anonymous:2013:CIVm,
author = "Anonymous",
title = "Cover Image, Volume 113, Issue 13",
journal = j-IJQC,
volume = "113",
number = "13",
pages = "i--ii",
day = "5",
month = jul,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24476",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 15 06:37:41 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 May 2013",
}
@Article{Tchougreeff:2013:EVF,
author = "Andrei L. Tchougr{\'e}eff",
title = "Editorial: The {13th V. A. Fock meeting on quantum and
computational chemistry}",
journal = j-IJQC,
volume = "113",
number = "14",
pages = "1813--1813",
day = "15",
month = jul,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24463",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 15 06:37:45 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Apr 2013",
}
@Article{Alemany:2013:PAE,
author = "Pere Alemany",
title = "Perspective: Analyzing the electronic structure of
molecules using continuous symmetry measures",
journal = j-IJQC,
volume = "113",
number = "14",
pages = "1814--1820",
day = "15",
month = jul,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24373",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 15 06:37:45 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Dec 2012",
}
@Article{Szalay:2013:PCC,
author = "P{\'e}ter G. Szalay",
title = "Perspectives: Can coupled-cluster methods be used to
describe excited states of the building blocks of
{DNA}?",
journal = j-IJQC,
volume = "113",
number = "14",
pages = "1821--1827",
day = "15",
month = jul,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24392",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 15 06:37:45 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 Jan 2013",
}
@Article{Nemukhin:2013:PQC,
author = "Alexander Nemukhin and Igor Topol and Jack Collins and
Maria Khrenova",
title = "Perspectives: Quantum chemistry in studies of
fluorescent and photosensing proteins",
journal = j-IJQC,
volume = "113",
number = "14",
pages = "1828--1832",
day = "15",
month = jul,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24419",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 15 06:37:45 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Feb 2013",
}
@Article{Tchougreeff:2013:RRT,
author = "Andrei L. Tchougr{\'e}eff and Andrei M. Tokmachev and
Richard Dronskowski",
title = "Reviews: Resonance theory of catalytic action of
transition-metal complexes: {Isomerization} of
quadricyclane to norbornadiene catalyzed by metal
porphyrins",
journal = j-IJQC,
volume = "113",
number = "14",
pages = "1833--1846",
day = "15",
month = jul,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24386",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 15 06:37:45 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Feb 2013",
}
@Article{Minaev:2013:RDS,
author = "Boris F. Minaev and N. Arul Murugan and Hans
{\AA}gren",
title = "Reviews: Dioxygen spectra and bioactivation",
journal = j-IJQC,
volume = "113",
number = "14",
pages = "1847--1867",
day = "15",
month = jul,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24390",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 15 06:37:45 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 Jan 2013",
}
@Article{Abarenkov:2013:LDO,
author = "Igor V. Abarenkov and Maksim A. Boyko and Peter V.
Sushko",
title = "Localized directed orbitals representing chemical
bonds in ion-covalent crystals",
journal = j-IJQC,
volume = "113",
number = "14",
pages = "1868--1876",
day = "15",
month = jul,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24367",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 15 06:37:45 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Dec 2012",
}
@Article{Boyko:2013:CBS,
author = "Maksim A. Boyko and Igor V. Abarenkov",
title = "Crystal band structure from the embedded cluster",
journal = j-IJQC,
volume = "113",
number = "14",
pages = "1877--1883",
day = "15",
month = jul,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24410",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 15 06:37:45 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Feb 2013",
}
@Article{Anonymous:2013:CIIm,
author = "Anonymous",
title = "Cover Image: Inside Cover, Volume 113, Issue 14",
journal = j-IJQC,
volume = "113",
number = "14",
pages = "iii--iv",
day = "15",
month = jul,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24496",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 15 06:37:45 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Jun 2013",
}
@Article{Anonymous:2013:CIVn,
author = "Anonymous",
title = "Cover Image, Volume 113, Issue 14",
journal = j-IJQC,
volume = "113",
number = "14",
pages = "i--ii",
day = "15",
month = jul,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24495",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 15 06:37:45 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Jun 2013",
}
@Article{Arntsen:2013:DDC,
author = "Christopher Arntsen and Randa Reslan and Samuel
Hernandez and Yi Gao and Daniel Neuhauser",
title = "Direct delocalization for calculating electron
transfer in fullerenes",
journal = j-IJQC,
volume = "113",
number = "15",
pages = "1885--1889",
day = "5",
month = aug,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24409",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 15 06:37:49 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Feb 2013",
}
@Article{Ostojic:2013:TSC,
author = "Bojana D. Ostoji{\'c} and Slobodan Mi{\v{s}}i{\'c} and
Dragana S. {\Dbar}or{\dbar}evi{\'c}",
title = "A theoretical study of conformational flexibility,
magnetic properties, and polarizabilities of
trimethylnaphthalenes",
journal = j-IJQC,
volume = "113",
number = "15",
pages = "1890--1898",
day = "5",
month = aug,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24414",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 15 06:37:49 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Feb 2013",
}
@Article{Zakharov:2013:PNA,
author = "Maxim Zakharov",
title = "Performance of numerical atom-centered basis sets in
the ground-state correlated calculations of noncovalent
interactions: {Water} and methane dimer cases",
journal = j-IJQC,
volume = "113",
number = "15",
pages = "1899--1918",
day = "5",
month = aug,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24407",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 15 06:37:49 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Feb 2013",
}
@Article{Yousefpour:2013:MDS,
author = "Abbas Yousefpour and Sepideh Amjad Iranagh and Yousef
Nademi and Hamid Modarress",
title = "Molecular dynamics simulation of nonsteroidal
antiinflammatory drugs, naproxen and relafen, in a
lipid bilayer membrane",
journal = j-IJQC,
volume = "113",
number = "15",
pages = "1919--1930",
day = "5",
month = aug,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24415",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 15 06:37:49 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Feb 2013",
}
@Article{Arriagada:2013:RCU,
author = "Diego Cort{\'e}s Arriagada and Lu{\'\i}s Sanhueza and
Kerry Wrighton",
title = "Removal of 4-chlorophenol using graphene, graphene
oxide, and {$A$}-doped graphene {$ (A = N, B) $}: a
computational study",
journal = j-IJQC,
volume = "113",
number = "15",
pages = "1931--1939",
day = "5",
month = aug,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24416",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 15 06:37:49 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Feb 2013",
}
@Article{Venkataramanan:2013:TSE,
author = "Natarajan Sathiyamoorthy Venkataramanan and
Ambigapathy Suvitha and Hiroshi Mizuseki and Yoshiyuki
Kawazoe",
title = "A theoretical study of the effects of transition metal
dopants on the adsorption and dissociation of hydrogen
on nickel clusters",
journal = j-IJQC,
volume = "113",
number = "15",
pages = "1940--1948",
day = "5",
month = aug,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24418",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 15 06:37:49 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Feb 2013",
}
@Article{Tsinberg:2013:SCT,
author = "Michael B. Tsinberg and Rohith Chindam and Jonathan D.
Gough",
title = "Structural and charge-transfer properties of
indolylfulgides",
journal = j-IJQC,
volume = "113",
number = "15",
pages = "1949--1955",
day = "5",
month = aug,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24421",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 15 06:37:49 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Mar 2013",
}
@Article{Anonymous:2013:CIIn,
author = "Anonymous",
title = "Cover Image: Inside Cover, Volume 113, Issue 15",
journal = j-IJQC,
volume = "113",
number = "15",
pages = "iii--iv",
day = "5",
month = aug,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24499",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 15 06:37:49 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Jun 2013",
}
@Article{Anonymous:2013:CIVo,
author = "Anonymous",
title = "Cover Image, Volume 113, Issue 15",
journal = j-IJQC,
volume = "113",
number = "15",
pages = "i--ii",
day = "5",
month = aug,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24498",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 15 06:37:49 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Jun 2013",
}
@Article{Ryzhkov:2013:PAE,
author = "Mickhail V. Ryzhkov and Alexei Mirmelstein and
Sung-Woo Yu and Brandon W. Chung and James G. Tobin",
title = "Probing actinide electronic structure through {Pu}
cluster calculations",
journal = j-IJQC,
volume = "113",
number = "16",
pages = "1957--1965",
day = "15",
month = aug,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24417",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 15 06:37:53 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Feb 2013",
}
@Article{Elroby:2013:CPM,
author = "Shabaan A. K. Elroby and Ashour A. Ahmed and Rifaat H.
Hilal",
title = "Conformational preference and mechanism of
decarboxylation of levodopa. {A} quantum dynamics\slash
quantum mechanics study",
journal = j-IJQC,
volume = "113",
number = "16",
pages = "1966--1974",
day = "15",
month = aug,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24420",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 15 06:37:53 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Mar 2013",
}
@Article{Li:2013:BNB,
author = "Haichen Li and Yuanyuan Qiao",
title = "Bimolecular nature of boron trifluoride catalyzed
glycosylation of a galactosyl donor: the role of the
acceptor",
journal = j-IJQC,
volume = "113",
number = "16",
pages = "1975--1980",
day = "15",
month = aug,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24422",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 15 06:37:53 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Mar 2013",
}
@Article{Jamshidi:2013:NCO,
author = "Zahra Jamshidi and Kiomars Eskandari and S. Mohammad
Azami",
title = "Nature of closed- and open-shell interactions between
noble metals and rare gas atoms",
journal = j-IJQC,
volume = "113",
number = "16",
pages = "1981--1991",
day = "15",
month = aug,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24427",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 15 06:37:53 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Mar 2013",
}
@Article{Tang:2013:HSC,
author = "Qian-Lin Tang",
title = "{H$_2$S} splitting on {Cu(110)}: {Insight} from
combined periodic density functional theory
calculations and microkinetic simulation",
journal = j-IJQC,
volume = "113",
number = "16",
pages = "1992--2001",
day = "15",
month = aug,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24428",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 15 06:37:53 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Mar 2013",
}
@Article{Montero-Campillo:2013:MAS,
author = "M. Merced Montero-Campillo and M. Nat{\'a}lia D. S.
Cordeiro",
title = "Mechanism of aziridination of styrene catalyzed by
{copper(I)} bis(oxazoline)",
journal = j-IJQC,
volume = "113",
number = "16",
pages = "2002--2011",
day = "15",
month = aug,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24430",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 15 06:37:53 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Mar 2013",
}
@Article{Certik:2013:CST,
author = "Ond{\v{r}}ej {\v{C}}ert{\'\i}k and Peter Winkler",
title = "Computation of screened two-electron matrix elements",
journal = j-IJQC,
volume = "113",
number = "16",
pages = "2012--2018",
day = "15",
month = aug,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24431",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 15 06:37:53 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Mar 2013",
}
@Article{Anonymous:2013:CIIo,
author = "Anonymous",
title = "Cover Image: Inside Cover, Volume 113, Issue 16",
journal = j-IJQC,
volume = "113",
number = "16",
pages = "iii--iv",
day = "15",
month = aug,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24508",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 15 06:37:53 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "1 Jul 2013",
}
@Article{Anonymous:2013:CIVp,
author = "Anonymous",
title = "Cover Image, Volume 113, Issue 16",
journal = j-IJQC,
volume = "113",
number = "16",
pages = "i--ii",
day = "15",
month = aug,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24507",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 15 06:37:53 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "1 Jul 2013",
}
@Article{Laurent:2013:RTD,
author = "Ad{\`e}le D. Laurent and Denis Jacquemin",
title = "Review: {TD--DFT} benchmarks: a review",
journal = j-IJQC,
volume = "113",
number = "17",
pages = "2019--2039",
day = "5",
month = sep,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24438",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 15 06:37:57 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "9 Apr 2013",
}
@Article{Valle:2013:TRV,
author = "Mario Valle",
title = "Tutorial Review: Visualization: a cognition
amplifier",
journal = j-IJQC,
volume = "113",
number = "17",
pages = "2040--2052",
day = "5",
month = sep,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24480",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 15 06:37:57 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "31 May 2013",
}
@Article{Dunne:2013:SRE,
author = "Lawrence J. Dunne and Erkki J. Br{\"a}ndas",
title = "Superconductivity from repulsive electronic
correlations on alternant cuprate and iron-based
lattices",
journal = j-IJQC,
volume = "113",
number = "17",
pages = "2053--2059",
day = "5",
month = sep,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24437",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 15 06:37:57 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Mar 2013",
}
@Article{Kakkar:2013:TIA,
author = "Rita Kakkar and Mamta Bhandari",
title = "Theoretical investigation of the alloxan--dialuric
acid redox cycle",
journal = j-IJQC,
volume = "113",
number = "17",
pages = "2060--2069",
day = "5",
month = sep,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24441",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 15 06:37:57 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Mar 2013",
}
@Article{Koufos:2013:ESF,
author = "Alexander P. Koufos and Dimitrios A.
Papaconstantopoulos",
title = "Electronic structure of francium",
journal = j-IJQC,
volume = "113",
number = "17",
pages = "2070--2077",
day = "5",
month = sep,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24466",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 15 06:37:57 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 May 2013",
}
@Article{Hefferlin:2013:WDM,
author = "Ray Hefferlin and Jonathan Sackett and Jeremy Tatum",
title = "Why do molecules echo atomic periodicity?",
journal = j-IJQC,
volume = "113",
number = "17",
pages = "2078--2089",
day = "5",
month = sep,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24469",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 15 06:37:57 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 May 2013",
}
@Article{Anonymous:2013:CIIp,
author = "Anonymous",
title = "Cover Image: Inside Cover, Volume 113, Issue 17",
journal = j-IJQC,
volume = "113",
number = "17",
pages = "iii--iv",
day = "5",
month = sep,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24516",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 15 06:37:57 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 Jul 2013",
}
@Article{Anonymous:2013:CIVq,
author = "Anonymous",
title = "Cover Image, Volume 113, Issue 17",
journal = j-IJQC,
volume = "113",
number = "17",
pages = "i--ii",
day = "5",
month = sep,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24515",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 15 06:37:57 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 Jul 2013",
}
@Article{Heiles:2013:RGO,
author = "Sven Heiles and Roy L. Johnston",
title = "Review: Global optimization of clusters using
electronic structure methods",
journal = j-IJQC,
volume = "113",
number = "18",
pages = "2091--2109",
day = "15",
month = sep,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24462",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 15 06:38:01 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 May 2013",
}
@Article{Bochevarov:2013:SNU,
author = "Art D. Bochevarov and Edward Harder and Thomas F.
Hughes and Jeremy R. Greenwood and Dale A. Braden and
Dean M. Philipp and David Rinaldo and Mathew D. Halls
and Jing Zhang and Richard A. Friesner",
title = "Software News {\&} Updates: {Jaguar}: a
high-performance quantum chemistry software program
with strengths in life and materials sciences",
journal = j-IJQC,
volume = "113",
number = "18",
pages = "2110--2142",
day = "15",
month = sep,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24481",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 15 06:38:01 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Jul 2013",
}
@Article{Dillen:2013:CMW,
author = "Jan Dillen",
title = "Congested molecules. {Where} is the steric repulsion?
{An} analysis of the electron density by the method of
interacting quantum atoms",
journal = j-IJQC,
volume = "113",
number = "18",
pages = "2143--2153",
day = "15",
month = sep,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24471",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 15 06:38:01 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 May 2013",
}
@Article{Baggioli:2013:ICI,
author = "Alberto Baggioli and Stefano V. Meille and Guido Raos
and Riccardo Po and Martin Brinkmann and Antonino
Famulari",
title = "Intramolecular {CH\slash $\pi$} interactions in
alkylaromatics: {Monomer} conformations for
poly(3-alkylthiophene) atomistic models",
journal = j-IJQC,
volume = "113",
number = "18",
pages = "2154--2162",
day = "15",
month = sep,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24472",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 15 06:38:01 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 May 2013",
}
@Article{Putz:2013:EKH,
author = "Mihai V. Putz and Pratim K. Chattaraj",
title = "Electrophilicity kernel and its hierarchy through
softness in conceptual density functional theory",
journal = j-IJQC,
volume = "113",
number = "18",
pages = "2163--2171",
day = "15",
month = sep,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24473",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 15 06:38:01 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Jun 2013",
}
@Article{Garcia:2013:ECE,
author = "Victor Garc{\'\i}a and David Zorrilla and Manuel
Fern{\'a}ndez",
title = "Electronic confinement effects on the reaction field
type calculations of solvent effects",
journal = j-IJQC,
volume = "113",
number = "18",
pages = "2172--2179",
day = "15",
month = sep,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24482",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 15 06:38:01 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Jun 2013",
}
@Article{Anonymous:2013:CIIq,
author = "Anonymous",
title = "Cover Image: Inside Cover, Volume 113, Issue 18",
journal = j-IJQC,
volume = "113",
number = "18",
pages = "iii--iv",
day = "15",
month = sep,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24520",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 15 06:38:01 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Aug 2013",
}
@Article{Anonymous:2013:CIVr,
author = "Anonymous",
title = "Cover Image, Volume 113, Issue 18",
journal = j-IJQC,
volume = "113",
number = "18",
pages = "i--ii",
day = "15",
month = sep,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24519",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 15 06:38:01 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Aug 2013",
}
@Article{Squire:2013:TRC,
author = "Richard H. Squire and Norman H. March and Rebecca A.
Minnick and Richard Turschmann",
title = "Tutorial Review: Comparison of various types of
coherence and emergent coherent systems",
journal = j-IJQC,
volume = "113",
number = "19",
pages = "2181--2199",
day = "5",
month = oct,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24423",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 15 06:38:05 MST 2013",
bibsource = "https://www.math.utah.edu/pub/bibnet/authors/m/march-norman-h.bib;
https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Apr 2013",
}
@Article{Zhang:2013:PRP,
author = "Hong Zhang and Haifeng Yin",
title = "Plasmon resonances and plasmon-induced charge
transport in linear atomic chains",
journal = j-IJQC,
volume = "113",
number = "19",
pages = "2200--2205",
day = "5",
month = oct,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24426",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 15 06:38:05 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Mar 2013",
}
@Article{Denis:2013:TCH,
author = "Pablo A. Denis",
title = "Theoretical characterization of hydrogen pentoxide,
{H$_2$O$_5$}",
journal = j-IJQC,
volume = "113",
number = "19",
pages = "2206--2212",
day = "5",
month = oct,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24432",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 15 06:38:05 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Mar 2013",
}
@Article{Guo:2013:SEI,
author = "Chen Guo and Zhong-Hua Cui and Yi-Hong Ding",
title = "Structures, energetics, and isomerism of {[Be, C, O,
S]}: {Stability} of triply bonded sulfur",
journal = j-IJQC,
volume = "113",
number = "19",
pages = "2213--2219",
day = "5",
month = oct,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24433",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 15 06:38:05 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Mar 2013",
}
@Article{Zhao:2013:CIG,
author = "Run-Ning Zhao and Yanhong Yuan and Fuyi Liu and
Ju-Guang Han and LiuSi Sheng",
title = "A computational investigation on the geometries,
stabilities, antioxidant activity, and the substituent
effects of the {L}-ascorbic acid and their
derivatives",
journal = j-IJQC,
volume = "113",
number = "19",
pages = "2220--2227",
day = "5",
month = oct,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24434",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 15 06:38:05 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Mar 2013",
}
@Article{Xu:2013:TAH,
author = "Jie Xu and Lin Xu and Ming-biao Xu and Lin Zhao and
Xiao-ming Wu and Shou-chen Wen and Wei-hong Liu",
title = "Theoretical analyses of the host--guest interaction
within chlorine hydrate",
journal = j-IJQC,
volume = "113",
number = "19",
pages = "2228--2233",
day = "5",
month = oct,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24435",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 15 06:38:05 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Mar 2013",
}
@Article{Zhang:2013:IIS,
author = "Laibin Zhang and Tingqi Ren and Xiuqin Yang and Liuzhu
Zhou and Xiaoming Li",
title = "Intermolecular interactions of a size-expanded guanine
analogue with gold nanoclusters",
journal = j-IJQC,
volume = "113",
number = "19",
pages = "2234--2242",
day = "5",
month = oct,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24436",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 15 06:38:05 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Mar 2013",
}
@Article{Ren:2013:EMP,
author = "Juan Ren and Hong Zhang and Xinlu Cheng",
title = "Electronic and magnetic properties of all $ 3 d $
transition-metal-doped {ZnO} monolayers",
journal = j-IJQC,
volume = "113",
number = "19",
pages = "2243--2250",
day = "5",
month = oct,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24442",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 15 06:38:05 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Mar 2013",
}
@Article{Anonymous:2013:CIIr,
author = "Anonymous",
title = "Cover Image: Inside Cover, Volume 113, Issue 19",
journal = j-IJQC,
volume = "113",
number = "19",
pages = "iii--iv",
day = "5",
month = oct,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24531",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 15 06:38:05 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Aug 2013",
}
@Article{Anonymous:2013:CIVs,
author = "Anonymous",
title = "Cover Image, Volume 113, Issue 19",
journal = j-IJQC,
volume = "113",
number = "19",
pages = "i--ii",
day = "5",
month = oct,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24530",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 15 06:38:05 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Aug 2013",
}
@Article{Cui:2013:GSI,
author = "Wenwen Cui and Cheng Wang and Jingling Shao and
Xiaolei Zhu",
title = "Geometry, stability, and isomerization of {B$_n$N$_2$}
($ n = 1 $--$6$ ) isomers",
journal = j-IJQC,
volume = "113",
number = "20",
pages = "2251--2260",
day = "15",
month = oct,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24443",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 15 06:38:09 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 May 2013",
}
@Article{Chen:2013:ISI,
author = "Long Chen and Fenglei Cao and Huai Sun",
title = "Ab initio study of the $ \pi $--$ \pi $ interactions
between {CO$_2$} and benzene, pyridine, and pyrrole",
journal = j-IJQC,
volume = "113",
number = "20",
pages = "2261--2266",
day = "15",
month = oct,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24444",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 15 06:38:09 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 May 2013",
}
@Article{Lu:2013:TSE,
author = "Nan Lu and Huatian Wang",
title = "Theoretical study of enantiomeric and geometric
control in chiral guanidine-catalyzed asymmetric
1,4-addition of {5H}-oxazol-4-ones",
journal = j-IJQC,
volume = "113",
number = "20",
pages = "2267--2276",
day = "15",
month = oct,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24447",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 15 06:38:09 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "9 Apr 2013",
}
@Article{Mosyagin:2013:GRE,
author = "Nikolai S. Mosyagin and Aleksander N. Petrov and
Anatoly V. Titov and Andrei V. Zaitsevskii",
title = "Generalized relativistic effective core potential
calculations of the adiabatic potential curve and
spectroscopic constants for the ground electronic state
of the {Ca$_2$} molecule",
journal = j-IJQC,
volume = "113",
number = "20",
pages = "2277--2281",
day = "15",
month = oct,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24448",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 15 06:38:09 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "9 Apr 2013",
}
@Article{Serrano:2013:PQR,
author = "Fernando Adan Serrano and Shi-Hai Dong",
title = "Proper quantization rule approach to three-dimensional
quantum dots",
journal = j-IJQC,
volume = "113",
number = "20",
pages = "2282--2286",
day = "15",
month = oct,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24449",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 15 06:38:09 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Apr 2013",
}
@Article{Zarate:2013:MST,
author = "Ximena Zarate and Eduardo Schott and Leonor
Alvarado-Soto and Todd C. Sutherland",
title = "A molecular study of
tetrakis($p$-methoxyphenyl)porphyrin and its {Zn(II)}
complex as discotic liquid crystals",
journal = j-IJQC,
volume = "113",
number = "20",
pages = "2287--2294",
day = "15",
month = oct,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24450",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 15 06:38:09 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "9 Apr 2013",
}
@Article{Chen:2013:DST,
author = "Xiang Chen",
title = "{DNA} sequencing with titanium nitride electrodes",
journal = j-IJQC,
volume = "113",
number = "20",
pages = "2295--2305",
day = "15",
month = oct,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24451",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 15 06:38:09 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "9 Apr 2013",
}
@Article{deMarothy:2013:ADC,
author = "Sven A. de Marothy",
title = "Autocatalytic decomposition of carbonic acid",
journal = j-IJQC,
volume = "113",
number = "20",
pages = "2306--2311",
day = "15",
month = oct,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24452",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 15 06:38:09 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Jun 2013",
}
@Article{Yang:2013:ICN,
author = "Zejin Yang and Patrick Duffy and Feng Wang",
title = "Inheritance and correlation of nucleic acid pyrimidine
bases",
journal = j-IJQC,
volume = "113",
number = "20",
pages = "2312--2318",
day = "15",
month = oct,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24453",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 15 06:38:09 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 May 2013",
}
@Article{Zamani:2013:GSS,
author = "Mehdi Zamani and Hossein A. Dabbagh and Hossein
Farrokhpour",
title = "Gas storage of simple molecules in boron oxide
nanocapsules",
journal = j-IJQC,
volume = "113",
number = "20",
pages = "2319--2332",
day = "15",
month = oct,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24456",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 15 06:38:09 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 May 2013",
}
@Article{Anonymous:2013:CIIs,
author = "Anonymous",
title = "Cover Image: Inside Cover, Volume 113, Issue 20",
journal = j-IJQC,
volume = "113",
number = "20",
pages = "iii--iv",
day = "15",
month = oct,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24539",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 15 06:38:09 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Sep 2013",
}
@Article{Anonymous:2013:CIVt,
author = "Anonymous",
title = "Cover Image, Volume 113, Issue 20",
journal = j-IJQC,
volume = "113",
number = "20",
pages = "i--ii",
day = "15",
month = oct,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24538",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 15 06:38:09 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Sep 2013",
}
@Article{Miyakawa:2013:MDS,
author = "Takeshi Miyakawa and Ryota Morikawa and Masako Takasu
and Kimikazu Sugimori and Taku Mizukami and Kazutomo
Kawaguchi and Hiroaki Saito and Hidemi Nagao",
title = "Molecular dynamics simulations of the {Hras-GTP}
complex and the {Hras-GDP} complex",
journal = j-IJQC,
volume = "113",
number = "21",
pages = "2333--2337",
day = "5",
month = nov,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24457",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 15 06:38:13 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 May 2013",
}
@Article{Wang:2013:DLD,
author = "Li Wang and Jinmiao Wen and Hongqing He and Jinglai
Zhang",
title = "A dual-level direct dynamics study on the hydrogen
abstraction reaction of oxygen atom with
methylhydrazine",
journal = j-IJQC,
volume = "113",
number = "21",
pages = "2338--2344",
day = "5",
month = nov,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24458",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 15 06:38:13 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Apr 2013",
}
@Article{Chiba:2013:CRP,
author = "Kouji Chiba and Toshiyuki Hirano and Fumitoshi Sato
and Masahiro Okamoto",
title = "Clarification of the role of protein in carbonmonoxy
myoglobin by investigating electronic states",
journal = j-IJQC,
volume = "113",
number = "21",
pages = "2345--2354",
day = "5",
month = nov,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24459",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 15 06:38:13 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Apr 2013",
}
@Article{Yu:2013:IIF,
author = "Feng Yu",
title = "Intermolecular interactions of formic acid with
benzene: {Energy} decomposition analyses with ab initio
{MP2} and double-hybrid density functional
computations",
journal = j-IJQC,
volume = "113",
number = "21",
pages = "2355--2360",
day = "5",
month = nov,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24460",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 15 06:38:13 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "9 May 2013",
}
@Article{Makiabadi:2013:IIU,
author = "Batoul Makiabadi and Mohammad Zakarianejad and
Sotoodeh Bagheri and Hamid Reza Masoodi and Raziyeh
Sadaat Aghaie",
title = "Intermolecular interactions in uracil--nitrous acid
complexes: structures, binding energy, topological
properties, and nuclear magnetic resonance study",
journal = j-IJQC,
volume = "113",
number = "21",
pages = "2361--2371",
day = "5",
month = nov,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24461",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 15 06:38:13 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 May 2013",
}
@Article{Valadbeigi:2013:TSK,
author = "Younes Valadbeigi and Hossein Farrokhpour",
title = "Theoretical study on keto--enol tautomerism and
isomerization in pyruvic acid",
journal = j-IJQC,
volume = "113",
number = "21",
pages = "2372--2378",
day = "5",
month = nov,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24467",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 15 06:38:13 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 May 2013",
}
@Article{Li:2013:ICE,
author = "Dan Li and Yuliang Wang and Jun Wang and Yingtao
Zhao",
title = "Influence of collision energy and reagent vibrational
excitation on the dynamics of the reaction {H $+$
LiH}",
journal = j-IJQC,
volume = "113",
number = "21",
pages = "2379--2384",
day = "5",
month = nov,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24468",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 15 06:38:13 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 May 2013",
}
@Article{Wang:2013:ISR,
author = "Jinghui Wang and Feng Li and Yan Li and Yinfeng Yang
and Bin Wang and Shuwei Zhang and Ling Yang",
title = "Insight into the structural requirements of
benzimidazole derivatives as interleukin-2 inducible
{T}-cell kinase inhibitors by computational
explorations",
journal = j-IJQC,
volume = "113",
number = "21",
pages = "2385--2396",
day = "5",
month = nov,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24470",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 15 06:38:13 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 May 2013",
}
@Article{Gtari:2013:TSD,
author = "Wiem Felah Gtari and Bahoueddine Tangour",
title = "A theoretical study of the dihydrogen molecule
confined inside carbon nanotubes",
journal = j-IJQC,
volume = "113",
number = "21",
pages = "2397--2404",
day = "5",
month = nov,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24474",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 15 06:38:13 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 May 2013",
}
@Article{Berriche:2013:PED,
author = "Hamid Berriche",
title = "Potential energy and dipole moment of the {Na$_2^+$}
ionic molecule",
journal = j-IJQC,
volume = "113",
number = "21",
pages = "2405--2412",
day = "5",
month = nov,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24475",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 15 06:38:13 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 Jun 2013",
}
@Article{Anonymous:2013:CIIt,
author = "Anonymous",
title = "Cover Image: Inside Cover, Volume 113, Issue 21",
journal = j-IJQC,
volume = "113",
number = "21",
pages = "iii--iv",
day = "5",
month = nov,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24550",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 15 06:38:13 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Sep 2013",
}
@Article{Anonymous:2013:CIVu,
author = "Anonymous",
title = "Cover Image, Volume 113, Issue 21",
journal = j-IJQC,
volume = "113",
number = "21",
pages = "i--ii",
day = "5",
month = nov,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24549",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 15 06:38:13 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Sep 2013",
}
@Article{Randic:2013:RMG,
author = "Milan Randi{\'c} and Marjana Novi{\v{c}} and Dejan
Plav{\v{s}}i{\'c}",
title = "Review: Milestones in graphical bioinformatics",
journal = j-IJQC,
volume = "113",
number = "22",
pages = "2413--2446",
day = "15",
month = nov,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24479",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 15 06:38:17 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 Jun 2013",
}
@Article{Hatanaka:2013:EOA,
author = "Masashi Hatanaka",
title = "Evaluation of optical activities by modern
semi-empirical methods",
journal = j-IJQC,
volume = "113",
number = "22",
pages = "2447--2456",
day = "15",
month = nov,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24478",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 15 06:38:17 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 Jun 2013",
}
@Article{Zhao:2013:TSM,
author = "Jinfeng Zhao and Chuanzhi Sun and Nan Sun and Lin Meng
and Dezhan Chen",
title = "Theoretical study on the mechanism of the reaction for
alkene hydroaminations catalyzed by chiral aldehyde",
journal = j-IJQC,
volume = "113",
number = "22",
pages = "2457--2463",
day = "15",
month = nov,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24483",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 15 06:38:17 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Jun 2013",
}
@Article{Du:2013:TSE,
author = "Ranran Du and Bingbing Suo and Huixian Han and Yibo
Lei and Gaohong Zhai",
title = "Theoretical study of electronic structure of rhodium
mononitride and interpretation of experimental
spectra",
journal = j-IJQC,
volume = "113",
number = "22",
pages = "2464--2470",
day = "15",
month = nov,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24484",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 15 06:38:17 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Jun 2013",
}
@Article{Guha:2013:RRD,
author = "Ankur Kanti Guha and Ujjal Gogoi and Ashwini K.
Phukan",
title = "Revisiting the reactivity of different carbon bases: a
theoretical study",
journal = j-IJQC,
volume = "113",
number = "22",
pages = "2471--2477",
day = "15",
month = nov,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24485",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 15 06:38:17 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 Jun 2013",
}
@Article{Miranda-Quintana:2013:DTQ,
author = "Ram{\'o}n Alain Miranda-Quintana and Marco
Mart{\'\i}nez Gonz{\'a}lez",
title = "Deflation techniques in quantum chemistry: {Excited}
states from ground states",
journal = j-IJQC,
volume = "113",
number = "22",
pages = "2478--2488",
day = "15",
month = nov,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24486",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 15 06:38:17 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Jun 2013",
}
@Article{Anonymous:2013:CIIu,
author = "Anonymous",
title = "Cover Image: Inside Cover, Volume 113, Issue 22",
journal = j-IJQC,
volume = "113",
number = "22",
pages = "iii--iv",
day = "15",
month = nov,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24555",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 15 06:38:17 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 Oct 2013",
}
@Article{Anonymous:2013:CIVv,
author = "Anonymous",
title = "Cover Image, Volume 113, Issue 22",
journal = j-IJQC,
volume = "113",
number = "22",
pages = "i--ii",
day = "15",
month = nov,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24554",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 15 06:38:17 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 Oct 2013",
}
@Article{Luzanov:2013:NRM,
author = "Anatoliy V. Luzanov",
title = "Nonstationarity and related measures for
time-dependent {Hartree--Fock} and multiconfigurational
models",
journal = j-IJQC,
volume = "113",
number = "23",
pages = "2489--2505",
day = "5",
month = dec,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24487",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 15 06:38:21 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "9 Jun 2013",
}
@Article{Zhu:2013:UOT,
author = "Wei-Wei Zhu and Lin Jin and Zhong-Hua Cui and Shao-Wen
Zhang and Yi-Hong Ding",
title = "Understanding the oxidation of the tricarbon radical
{C$_3$H}: a reaction pathway survey",
journal = j-IJQC,
volume = "113",
number = "23",
pages = "2506--2513",
day = "5",
month = dec,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24490",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 15 06:38:21 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Jun 2013",
}
@Article{Wang:2013:ESS,
author = "Cheng Wang and Wenwen Cui and Jingling Shao and
Xiaolei Zhu and Xiaohua Lu",
title = "Exploration on the structure, stability, and
isomerization of planar {C$_n$B$_5$} ($ n = 1 $--$7$ )
clusters",
journal = j-IJQC,
volume = "113",
number = "23",
pages = "2514--2522",
day = "5",
month = dec,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24491",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 15 06:38:21 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 Jun 2013",
}
@Article{Uppuladinne:2013:QCS,
author = "Mallikarjunachari V. N. Uppuladinne and Vinod Jani and
Uddhavesh B. Sonavane and Rajendra R. Joshi",
title = "Quantum chemical studies of novel 2$^\prime
$--4$^\prime $ conformationally restricted antisense
monomers",
journal = j-IJQC,
volume = "113",
number = "23",
pages = "2523--2533",
day = "5",
month = dec,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24492",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 15 06:38:21 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Jun 2013",
}
@Article{King:2013:HPC,
author = "Frederick W. King",
title = "High-precision calculations of the hyperfine constants
and some selected transition energies for the low-lying
{$^4$S} levels of the lithium atom",
journal = j-IJQC,
volume = "113",
number = "23",
pages = "2534--2539",
day = "5",
month = dec,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24497",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 15 06:38:21 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Jun 2013",
}
@Article{PereiradosSantos:2013:IBD,
author = "Marcos Andre {Pereira dos Santos} and Wiliam {Ferreira
da Cunha} and Pedro Henrique {de Oliveira Neto} and
Geraldo {Magela e Silva}",
title = "Influence of bipolaron density on the transport
properties of thermalized organic conductors",
journal = j-IJQC,
volume = "113",
number = "23",
pages = "2540--2545",
day = "5",
month = dec,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24501",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 15 06:38:21 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Jun 2013",
}
@Article{Yu:2013:EBG,
author = "Xiaohui Yu and Tingjun Hou and Youyong Li and Xuhui
Sun and Shuit-Tong Lee",
title = "Effective band gap reduction of titanium oxide
semiconductors by codoping from first-principles
calculations",
journal = j-IJQC,
volume = "113",
number = "23",
pages = "2546--2553",
day = "5",
month = dec,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24502",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 15 06:38:21 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 Jun 2013",
}
@Article{Ahlstrand:2013:IEB,
author = "Emma Ahlstrand and Daniel Sp{\aa}ngberg and Kersti
Hermansson and Ran Friedman",
title = "Interaction energies between metal ions {(Zn$^{2+}$
and Cd$^{2+}$ )} and biologically relevant ligands",
journal = j-IJQC,
volume = "113",
number = "23",
pages = "2554--2562",
day = "5",
month = dec,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24506",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 15 06:38:21 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Jul 2013",
}
@Article{Valiev:2013:IBR,
author = "Rashid R. Valiev and Victor N. Cherepanov",
title = "The influence of benzene rings on aromatic pathways in
the porphyrins",
journal = j-IJQC,
volume = "113",
number = "23",
pages = "2563--2567",
day = "5",
month = dec,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24523",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 15 06:38:21 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Aug 2013",
}
@Article{Anonymous:2013:CIIv,
author = "Anonymous",
title = "Cover Image: Inside Cover, Volume 113, Issue 23",
journal = j-IJQC,
volume = "113",
number = "23",
pages = "iii--iv",
day = "5",
month = dec,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24569",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 15 06:38:21 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Oct 2013",
}
@Article{Anonymous:2013:CIVw,
author = "Anonymous",
title = "Cover Image, Volume 113, Issue 23",
journal = j-IJQC,
volume = "113",
number = "23",
pages = "i--ii",
day = "5",
month = dec,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24568",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 15 06:38:21 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Oct 2013",
}
@Article{Jiao:2013:CSC,
author = "Li Guang Jiao and Yew Kam Ho",
title = "Complex-scaling calculations for resonance states of
{He} with screened {Coulomb} potentials",
journal = j-IJQC,
volume = "113",
number = "24",
pages = "2569--2579",
day = "15",
month = dec,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24504",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 15 06:38:26 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "1 Jul 2013",
}
@Article{Bondarchuk:2013:TST,
author = "Sergey V. Bondarchuk and Boris F. Minaev and Alexander
Yu. Fesak",
title = "Theoretical study of the triplet state aryl cations
recombination: a possible route to unusually stable
doubly charged biphenyl cations",
journal = j-IJQC,
volume = "113",
number = "24",
pages = "2580--2588",
day = "15",
month = dec,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24509",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 15 06:38:26 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Jul 2013",
}
@Article{Molina-Espiritu:2013:ITA,
author = "Moyocoyani Molina-Esp{\'\i}ritu and Rodolfo O.
Esquivel and Juan Carlos Angulo and Juan Antol{\'\i}n
and Cristina Iuga and Jes{\'u}s S. Dehesa",
title = "Information-theoretical analysis for the {S$_N$2}
exchange reaction {CH$_3$Cl $+$ F$^-$}",
journal = j-IJQC,
volume = "113",
number = "24",
pages = "2589--2599",
day = "15",
month = dec,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24510",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 15 06:38:26 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Jul 2013",
}
@Article{Shukla:2013:BPP,
author = "Pradeep Kumar Shukla and P. C. Mishra",
title = "Base pairing patterns of {DNA} base lesion
spiroiminodihydantoin: {A DFT} study",
journal = j-IJQC,
volume = "113",
number = "24",
pages = "2600--2604",
day = "15",
month = dec,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24512",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 15 06:38:26 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Jul 2013",
}
@Article{Qi:2013:ESC,
author = "Dongdong Qi and Jianzhuang Jiang",
title = "The electronic structures and charge transfer
properties of tetra(naphthalene-dione)porphyrins and
tetra(naphthalene-dithione)porphyrins as dye-sensitized
solar cell skeleton",
journal = j-IJQC,
volume = "113",
number = "24",
pages = "2605--2610",
day = "15",
month = dec,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24517",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 15 06:38:26 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Jul 2013",
}
@Article{Galynska:2013:EPN,
author = "Marta Ga{\l}y{\'n}ska and Petter Persson",
title = "Emerging polymorphism in nanostructured {TiO$_2$}:
{Quantum} chemical comparison of anatase, rutile, and
brookite clusters",
journal = j-IJQC,
volume = "113",
number = "24",
pages = "2611--2620",
day = "15",
month = dec,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24522",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 15 06:38:26 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "31 Jul 2013",
}
@Article{daCosta:2013:DFT,
author = "Leonardo M. da Costa and Stanislav R. Stoyanov and
Raimundo N. Damasceno and Jos{\'e} Walkimar de M.
Carneiro",
title = "Density functional theory investigation of the binding
interactions between phosphoryl, carbonyl, imino, and
thiocarbonyl ligands and the pentaaqua {nickel(II)}
complex: {Coordination} affinity and associated
parameters",
journal = j-IJQC,
volume = "113",
number = "24",
pages = "2621--2628",
day = "15",
month = dec,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24524",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 15 06:38:26 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Aug 2013",
}
@Article{Li:2013:CAA,
author = "Wenliang Li and Hongsheng Zhai and Yan Feng and
JuanJuan Zhao",
title = "A comparison of attack angle dependence of exchange
channel of reaction {H + HS} ($ v = 0, 1 $; $ j = 0 $ )
on {3A$^{\prime \prime }$} and {3A$^\prime $}
surfaces",
journal = j-IJQC,
volume = "113",
number = "24",
pages = "2629--2633",
day = "15",
month = dec,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24525",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 15 06:38:26 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "1 Aug 2013",
}
@Article{Chrysos:2013:LEC,
author = "Michael Chrysos and David Kremer",
title = "Letters to the Editor: Comment on {``CCSD study of
anharmonic Raman cross sections of fundamental,
overtone, and combination transitions''}",
journal = j-IJQC,
volume = "113",
number = "24",
pages = "2634--2636",
day = "15",
month = dec,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24514",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 15 06:38:26 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
note = "See \cite{Vidal:2012:CSA,Vidal:2013:LER}.",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Jul 2013",
}
@Article{Vidal:2013:LER,
author = "Luciano N. Vidal and Pedro A. M. Vazquez",
title = "Letters to the Editor: Reply to the comment on {``CCSD
study of anharmonic Raman cross sections of
fundamental, overtone, and combination transitions''}",
journal = j-IJQC,
volume = "113",
number = "24",
pages = "2637--2639",
day = "15",
month = dec,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24513",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 15 06:38:26 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
note = "See \cite{Chrysos:2013:LEC,Vidal:2012:CSA}.",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Jul 2013",
}
@Article{Anonymous:2013:CIIw,
author = "Anonymous",
title = "Cover Image: Inside Cover, Volume 113, Issue 24",
journal = j-IJQC,
volume = "113",
number = "24",
pages = "iii--iv",
day = "15",
month = dec,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24571",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 15 06:38:26 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "9 Nov 2013",
}
@Article{Anonymous:2013:CIVx,
author = "Anonymous",
title = "Cover Image, Volume 113, Issue 24",
journal = j-IJQC,
volume = "113",
number = "24",
pages = "i--ii",
day = "15",
month = dec,
year = "2013",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24570",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Nov 15 06:38:26 MST 2013",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "9 Nov 2013",
}
@Article{Tabacchi:2014:POP,
author = "Gloria Tabacchi and Ettore Fois and Davide Barreca and
Alberto Gasparotto",
title = "Perspectives: Opening the {Pandora}'s jar of
molecule-to-material conversion in chemical vapor
deposition: Insights from theory",
journal = j-IJQC,
volume = "114",
number = "1",
pages = "1--7",
day = "5",
month = jan,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24505",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 7 06:41:53 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Jul 2013",
}
@Article{Krcha:2014:PCU,
author = "Matthew D. Krcha and Michael J. Janik",
title = "Perspectives: Challenges in the use of density
functional theory to examine catalysis by {M}-doped
ceria surfaces",
journal = j-IJQC,
volume = "114",
number = "1",
pages = "8--13",
day = "5",
month = jan,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24548",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 7 06:41:53 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "1 Oct 2013",
}
@Article{Himmetoglu:2014:RHC,
author = "Burak Himmetoglu and Andrea Floris and Stefano de
Gironcoli and Matteo Cococcioni",
title = "Review: {Hubbard}-corrected {DFT} energy functionals:
The {$ L D A + U $} description of correlated systems",
journal = j-IJQC,
volume = "114",
number = "1",
pages = "14--49",
day = "5",
month = jan,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24521",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 7 06:41:53 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Jul 2013",
}
@Article{Flores-Moreno:2014:SNU,
author = "Roberto Flores-Moreno and Edwin Posada and F{\'e}lix
Moncada and Jonathan Romero and Jorge Charry and Manuel
D{\'\i}az-Tinoco and Sergio A. Gonz{\'a}lez and
N{\'e}stor F. Aguirre and Andr{\'e}s Reyes",
title = "Software News \& Updates: {LOWDIN}: the any particle
molecular orbital code",
journal = j-IJQC,
volume = "114",
number = "1",
pages = "50--56",
day = "5",
month = jan,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24500",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 7 06:41:53 MST 2014",
bibsource = "https://www.math.utah.edu/pub/bibnet/authors/l/lowdin-per-olov.bib;
https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
keywords = "Any Particle Molecular Orbital (APMO) method; APMO
method; exotic molecules; isotope effects; LOWDIN;
nuclear quantum effects; propagator method",
onlinedate = "1 Jul 2013",
}
@Article{Beret:2014:RCP,
author = "Elizabeth C. Beret and Merel M. van Wijk and Luca M.
Ghiringhelli",
title = "Reaction cycles and poisoning in catalysis by gold
clusters: a thermodynamics approach",
journal = j-IJQC,
volume = "114",
number = "1",
pages = "57--65",
day = "5",
month = jan,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24503",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 7 06:41:53 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Jul 2013",
}
@Article{Sun:2014:GVF,
author = "Erping Sun and Junfeng Zhang and Rui Li and Qixiang
Sun and Changli Wei and Haifeng Xu and Bing Yan",
title = "Geometries, vibrational frequencies, and excitation
energies of a series of fluorine-substituted carbenes,
{FCX (X $=$ H, F, Cl, Br, and I)}: a high-level
multireference configuration interaction study",
journal = j-IJQC,
volume = "114",
number = "1",
pages = "66--73",
day = "5",
month = jan,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24537",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 7 06:41:53 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Sep 2013",
}
@Article{Xiao:2014:TKS,
author = "Ruiyang Xiao and Matthew Noerpel and Hoi Ling Luk and
Zongsu Wei and Richard Spinney",
title = "Thermodynamic and kinetic study of ibuprofen with
hydroxyl radical: a density functional theory
approach",
journal = j-IJQC,
volume = "114",
number = "1",
pages = "74--83",
day = "5",
month = jan,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24518",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 7 06:41:53 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Jul 2013",
}
@Article{Anonymous:2014:CIIa,
author = "Anonymous",
title = "Cover Image: Inside Cover, Volume 114, Issue 1",
journal = j-IJQC,
volume = "114",
number = "1",
pages = "iii--iv",
day = "5",
month = jan,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24584",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 7 06:41:53 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Nov 2013",
}
@Article{Anonymous:2014:CIVa,
author = "Anonymous",
title = "Cover Image, Volume 114, Issue 1",
journal = j-IJQC,
volume = "114",
number = "1",
pages = "i--ii",
day = "5",
month = jan,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24583",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 7 06:41:53 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Nov 2013",
}
@Article{Rivalta:2014:PIS,
author = "Ivan Rivalta and Artur Nenov and Giulio Cerullo and
Shaul Mukamel and Marco Garavelli",
title = "Perspectives: Ab initio simulations of two-dimensional
electronic spectra: The {SOS\slash QM\slash MM}
approach",
journal = j-IJQC,
volume = "114",
number = "2",
pages = "85--93",
day = "15",
month = jan,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24511",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 7 06:41:59 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Jul 2013",
}
@Article{Wagner:2014:PQM,
author = "Lucas K. Wagner",
title = "Perspectives: Quantum {Monte Carlo} for {Ab Initio}
calculations of energy-relevant materials",
journal = j-IJQC,
volume = "114",
number = "2",
pages = "94--101",
day = "15",
month = jan,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24526",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 7 06:41:59 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Aug 2013",
}
@Article{You:2014:RTC,
author = "Zhi-Qiang You and Chao-Ping Hsu",
title = "Reviews: Theory and calculation for the electronic
coupling in excitation energy transfer",
journal = j-IJQC,
volume = "114",
number = "2",
pages = "102--115",
day = "15",
month = jan,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24528",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 7 06:41:59 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 Aug 2013",
}
@Article{Simoes:2014:RPL,
author = "Ana Sim{\~o}es and Kostas Gavroglu",
title = "Reviews: {P.-O. L{\"o}wdin} and the {International
Journal of Quantum Chemistry}: a kaleidoscopic agenda
for quantum chemistry",
journal = j-IJQC,
volume = "114",
number = "2",
pages = "116--127",
day = "15",
month = jan,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24536",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 7 06:41:59 MST 2014",
bibsource = "https://www.math.utah.edu/pub/bibnet/authors/l/lowdin-per-olov.bib;
https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Sep 2013",
}
@Article{Zhuo:2014:SMM,
author = "Hongying Zhuo and Hong Yu and Qingzhong Li and Wenzuo
Li and Jianbo Cheng",
title = "Some measures for mediating the strengths of halogen
bonds with the {B--B} bond in diborane(4) as an
unconventional halogen acceptor",
journal = j-IJQC,
volume = "114",
number = "2",
pages = "128--137",
day = "15",
month = jan,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24533",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 7 06:41:59 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Aug 2013",
}
@Article{Liu:2014:TSC,
author = "Wenfang Liu and Bingqiang Wang and Caiyun Zhang and
Xiaofen Yin and Jian Zhang",
title = "Theoretical study on a chemosensor for fluoride
anion-based on a urea derivative",
journal = j-IJQC,
volume = "114",
number = "2",
pages = "138--144",
day = "15",
month = jan,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24527",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 7 06:41:59 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Aug 2013",
}
@Article{Mahadevi:2014:MHB,
author = "A. Subha Mahadevi and G. Narahari Sastry",
title = "Modulation of hydrogen bonding upon ion binding:
Insights into cooperativity",
journal = j-IJQC,
volume = "114",
number = "2",
pages = "145--153",
day = "15",
month = jan,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24529",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 7 06:41:59 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Aug 2013",
}
@Article{Ebrahimi:2014:PNI,
author = "Ali Ebrahimi and Najmeh Mostafavi and Pouya Karimi",
title = "Presentation of a new index for estimation of
aromaticity in halo- and cyanobenzenes: the role of
potential energy in aromaticity",
journal = j-IJQC,
volume = "114",
number = "2",
pages = "154--161",
day = "15",
month = jan,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24534",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 7 06:41:59 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Aug 2013",
}
@Article{Anonymous:2014:CIIb,
author = "Anonymous",
title = "Cover Image: Inside Cover, Volume 114, Issue 2",
journal = j-IJQC,
volume = "114",
number = "2",
pages = "iii--iv",
day = "15",
month = jan,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24590",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 7 06:41:59 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Dec 2013",
}
@Article{Anonymous:2014:CIVb,
author = "Anonymous",
title = "Cover Image, Volume 114, Issue 2",
journal = j-IJQC,
volume = "114",
number = "2",
pages = "i--ii",
day = "15",
month = jan,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24588",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 7 06:41:59 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Dec 2013",
}
@Article{Maiti:2014:RAM,
author = "Amitesh Maiti",
title = "Review: Atomistic modeling toward high-efficiency
carbon capture: a brief survey with a few illustrative
examples",
journal = j-IJQC,
volume = "114",
number = "3",
pages = "163--175",
day = "5",
month = feb,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24579",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 7 06:42:05 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Nov 2013",
}
@Article{Ai:2014:TSR,
author = "Li-ling Ai and Jing-yao Liu",
title = "Theoretical study on the reaction of
{(Z)-CF$_3$CH\doublebond{}CHCF$_3$} with {OH}
radicals",
journal = j-IJQC,
volume = "114",
number = "3",
pages = "176--182",
day = "5",
month = feb,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24535",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 7 06:42:05 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Aug 2013",
}
@Article{Shang:2014:TSE,
author = "Xiao-Hong Shang and Yu-Qi Liu and Juan-Juan Su and
Godefroid Gahungu and Xiao-Chun Qu and Zhi-Jian Wu",
title = "Theoretical study on the electronic structures and
optical properties of blue-green and blue
phosphorescent {iridium(III)} complexes with
tetraphenylimidodiphosphinate ligand",
journal = j-IJQC,
volume = "114",
number = "3",
pages = "183--191",
day = "5",
month = feb,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24540",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 7 06:42:05 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Sep 2013",
}
@Article{Milovanovic:2014:TIG,
author = "Milan Z. Milovanovi{\'c} and Stanka V. Jerosimi{\'c}",
title = "Theoretical investigation of geometry and stability of
small lithium-iodide {Li$_n$I} ($ n = 2 $--$6$ )
clusters",
journal = j-IJQC,
volume = "114",
number = "3",
pages = "192--208",
day = "5",
month = feb,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24542",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 7 06:42:05 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Sep 2013",
}
@Article{Marquez:2014:SVI,
author = "Maria Bel{\'e}n M{\'a}rquez and Silvia Antonia
Brand{\'a}n",
title = "A structural and vibrational investigation on the
antiviral deoxyribonucleoside thymidine agent in gas
and aqueous solution phases",
journal = j-IJQC,
volume = "114",
number = "3",
pages = "209--221",
day = "5",
month = feb,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24545",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 7 06:42:05 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 Sep 2013",
}
@Article{Li:2014:DHP,
author = "Yuan-chao Li and Ya-qing Feng and Ya-ting Wang and
Chen-cheng Fan and Xiu-jun Liu and Xiang-gao Li and Bao
Zhang",
title = "Design of high-performance chlorine type dyes for
dye-sensitized solar cells",
journal = j-IJQC,
volume = "114",
number = "3",
pages = "222--232",
day = "5",
month = feb,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24547",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 7 06:42:05 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 Sep 2013",
}
@Article{Pan:2014:LEC,
author = "Xiao-Yin Pan and Viraht Sahni",
title = "Letter to the Editor: Comment on {``Density and
physical current density functional theory''}",
journal = j-IJQC,
volume = "114",
number = "3",
pages = "233--236",
day = "5",
month = feb,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24532",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 7 06:42:05 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
note = "See
\cite{Pan:2010:DPC,Pan:2013:LER,Vignale:2013:LEC}.",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Aug 2013",
}
@Article{Koyanagi:2014:CVE,
author = "Katsuhiko Koyanagi and Yukiumi Kita and Masanori
Tachikawa",
title = "Corrigendum: Vibrational enhancement of positron
affinities for nonpolar carbon dioxide and carbon
disulfide molecules: Multi-component molecular orbital
study for vibrational excited states",
journal = j-IJQC,
volume = "114",
number = "3",
pages = "237--238",
day = "5",
month = feb,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24541",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 7 06:42:05 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
note = "See \cite{Koyanagi:2013:CMS}.",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 Sep 2013",
}
@Article{Ho:2014:CTS,
author = "Minhhuy H{\^o} and Ram{\'o}n Hern{\'a}ndez-Lamoneda",
title = "Corrigendum: {Theoretical study of the agostic bond in
Me$_2$ Al(tBu$_2$ pz)$_2$ Li(THF)}",
journal = j-IJQC,
volume = "114",
number = "3",
pages = "239--239",
day = "5",
month = feb,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24559",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 7 06:42:05 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
note = "See \cite{Ho:2012:TSA}.",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Sep 2013",
}
@Article{Anonymous:2014:CIC,
author = "Anonymous",
title = "Cover Image: Cover, Volume 114, Issue 3",
journal = j-IJQC,
volume = "114",
number = "3",
pages = "i--ii",
day = "5",
month = feb,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24589",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 7 06:42:05 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Dec 2013",
}
@Article{Anonymous:2014:CIIc,
author = "Anonymous",
title = "Cover Image: Inside Cover, Volume 114, Issue 3",
journal = j-IJQC,
volume = "114",
number = "3",
pages = "iii--iv",
day = "5",
month = feb,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24596",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 7 06:42:05 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Dec 2013",
}
@Article{Rozhenko:2014:ICF,
author = "Alexander B. Rozhenko and Sergiy S. Mykhaylychenko and
Nadiya V. Pikun and Yuriy G. Shermolovich and Jerzy
Leszczynski",
title = "Intermediate carbene formation in the reaction of
thioamides with phosphorus {(III)} derivatives: Quantum
chemical investigation",
journal = j-IJQC,
volume = "114",
number = "4",
pages = "241--248",
day = "15",
month = feb,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24546",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 7 06:42:11 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Oct 2013",
}
@Article{Ma:2014:DFT,
author = "Guangcai Ma and Yulin Li and Lixin Wei and Yongjun Liu
and Chengbu Liu",
title = "A density functional theory study on the catalytic
mechanism of hydroxycinnamoyl-{CoA} hydratase-lyase",
journal = j-IJQC,
volume = "114",
number = "4",
pages = "249--254",
day = "15",
month = feb,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24551",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 7 06:42:11 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Sep 2013",
}
@Article{Alipour:2014:TDD,
author = "Mojtaba Alipour",
title = "Theoretical determination of the differential
polarizability and anisotropy of alkaline earth oxide
nanoclusters {(BeO)$_n$} [$ n = 2 $--$9$ ]: the basis
set and electron correlation effects",
journal = j-IJQC,
volume = "114",
number = "4",
pages = "255--260",
day = "15",
month = feb,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24552",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 7 06:42:11 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Sep 2013",
}
@Article{Eilmes:2014:EMV,
author = "Andrzej Eilmes",
title = "Effect of molecular vibrations on the {MD\slash
QC}-simulated absorption spectra",
journal = j-IJQC,
volume = "114",
number = "4",
pages = "261--270",
day = "15",
month = feb,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24553",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 7 06:42:11 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Sep 2013",
}
@Article{Naghma:2014:TSC,
author = "Rahla Naghma and Bobby Antony",
title = "Total scattering cross sections for ethylene by
electron impact for incident electron energies from 1
to 2000 {eV}",
journal = j-IJQC,
volume = "114",
number = "4",
pages = "271--277",
day = "15",
month = feb,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24556",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 7 06:42:11 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 Oct 2013",
}
@Article{Wu:2014:ICK,
author = "Shang-Ying Wu and Yun-Min Lee and Jong-Shinn Wu and
Ming-Chang Lin",
title = "Ab initio chemical kinetics for the unimolecular
decomposition of {Si$_2$H$_5$} radical and related
reverse bimolecular reactions",
journal = j-IJQC,
volume = "114",
number = "4",
pages = "278--288",
day = "15",
month = feb,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24557",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 7 06:42:11 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 Oct 2013",
}
@Article{Pu:2014:MPC,
author = "Maoping Pu and Timofei Privalov",
title = "Multiple-pathways of carbon dioxide binding by a
{Lewis} acid {[B(C$_6$F$_5$)$_3$]} and a {Lewis} base
{[P(tBu)$_3$]}: the energy landscape perspective",
journal = j-IJQC,
volume = "114",
number = "4",
pages = "289--294",
day = "15",
month = feb,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24558",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 7 06:42:11 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 Oct 2013",
}
@Article{Esrafili:2014:SEC,
author = "Mehdi D. Esrafili and Parvin Esmailpour and Fariba
Mohammadian-Sabet and Mohammad Solimannejad",
title = "Substituent effects on cooperativity between lithium
bonds",
journal = j-IJQC,
volume = "114",
number = "4",
pages = "295--301",
day = "15",
month = feb,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24560",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 7 06:42:11 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "9 Oct 2013",
}
@Article{Ladik:2014:LEC,
author = "J{\'a}nos J. Ladik",
title = "Letters to the Editor: Comment on ``{Electronic states
of mixed base pairs systems of DNA and the effect of
base composition and sequences on the band structures
using screw axis translational symmetry''}",
journal = j-IJQC,
volume = "114",
number = "4",
pages = "302--302",
day = "15",
month = feb,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24544",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 7 06:42:11 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
note = "See \cite{Xie:2013:CBB,Xie:2014:LER}.",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Sep 2013",
}
@Article{Xie:2014:LER,
author = "Peng Xie and Hiroyuki Teramae and Kai Liu and Yuriko
Aoki",
title = "Letters to the Editor: Reply to the comment of {J.
Ladik} on {``Electronic states of mixed base pairs
systems of DNA and the effect of base composition and
sequences on the band structures using screw axis
translational symmetry''}",
journal = j-IJQC,
volume = "114",
number = "4",
pages = "303--303",
day = "15",
month = feb,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24543",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 7 06:42:11 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
note = "See \cite{Xie:2013:CBB,Ladik:2014:LEC}.",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Sep 2013",
}
@Article{Anonymous:2014:CIId,
author = "Anonymous",
title = "Cover Image: Inside Cover, Volume 114, Issue 4",
journal = j-IJQC,
volume = "114",
number = "4",
pages = "iii--iv",
day = "15",
month = feb,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24603",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 7 06:42:11 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Jan 2014",
}
@Article{Anonymous:2014:CIVc,
author = "Anonymous",
title = "Cover Image, Volume 114, Issue 4",
journal = j-IJQC,
volume = "114",
number = "4",
pages = "i--ii",
day = "15",
month = feb,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24602",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 7 06:42:11 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Jan 2014",
}
@Article{Duca:2014:RQM,
author = "Jos{\'e} S. Duca and Jason B. Cross",
title = "Review: Quantum mechanical approaches to structurally
informed design",
journal = j-IJQC,
volume = "114",
number = "5",
pages = "305--313",
day = "5",
month = mar,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24561",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 7 06:42:18 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 Oct 2013",
}
@Article{Yang:2014:VOR,
author = "Zejin Yang and Wenning Pang and Patrick Duffy and Feng
Wang",
title = "Valence orbital response to methylation of uracil",
journal = j-IJQC,
volume = "114",
number = "5",
pages = "314--320",
day = "5",
month = mar,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24562",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 7 06:42:18 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 Oct 2013",
}
@Article{Bostrom:2014:AGS,
author = "Jonas Bostr{\"o}m and Valera Veryazov and Francesco
Aquilante and Thomas Bondo Pedersen and Roland Lindh",
title = "Analytical gradients of the second-order
{M{\o}ller--Plesset} energy using {Cholesky}
decompositions",
journal = j-IJQC,
volume = "114",
number = "5",
pages = "321--327",
day = "5",
month = mar,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24563",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 7 06:42:18 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 Oct 2013",
}
@Article{Srivastava:2014:TIS,
author = "Ambrish Kumar Srivastava and Neeraj Misra",
title = "Theoretical investigations on the superhalogen
properties and interaction of {PdO$_n$} ($ n = 1 $--$5$
) species",
journal = j-IJQC,
volume = "114",
number = "5",
pages = "328--332",
day = "5",
month = mar,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24564",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 7 06:42:18 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Oct 2013",
}
@Article{Watts:2014:TSC,
author = "Joshua Watts and Elizabeth Howell and John K. Merle",
title = "Theoretical studies of complexes between {Hg(II)} ions
and l-cysteinate amino acids",
journal = j-IJQC,
volume = "114",
number = "5",
pages = "333--339",
day = "5",
month = mar,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24565",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 7 06:42:18 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Oct 2013",
}
@Article{Kim:2014:ICE,
author = "Yongseon Kim and Sujin Choi and Subin Kim",
title = "Investigation of the change in the electronic
properties of {FeF$_3$} by the introduction of oxygen
using a molecular orbital method",
journal = j-IJQC,
volume = "114",
number = "5",
pages = "340--344",
day = "5",
month = mar,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24566",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 7 06:42:18 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Oct 2013",
}
@Article{Liu:2014:BSR,
author = "Shi Liu and Sriraj Srinivasan and Michael C. Grady and
Masoud Soroush and Andrew M. Rappe",
title = "Backbiting and $ \beta $-scission reactions in
free-radical polymerization of methyl acrylate",
journal = j-IJQC,
volume = "114",
number = "5",
pages = "345--360",
day = "5",
month = mar,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24572",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 7 06:42:18 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 Nov 2013",
}
@Article{Mamedov:2014:IGP,
author = "Bahtiyar A. Mamedov",
title = "{Israfil I. Guseinov}: a pioneer of the quantum theory
of atomic, molecular, and nuclear systems*",
journal = j-IJQC,
volume = "114",
number = "5",
pages = "361--366",
day = "5",
month = mar,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24574",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 7 06:42:18 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Nov 2013",
}
@Article{Anonymous:2014:CIIe,
author = "Anonymous",
title = "Cover Image: Inside Cover, Volume 114, Issue 5",
journal = j-IJQC,
volume = "114",
number = "5",
pages = "iii--iv",
day = "5",
month = mar,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24609",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 7 06:42:18 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Jan 2014",
}
@Article{Anonymous:2014:CIVd,
author = "Anonymous",
title = "Cover Image, Volume 114, Issue 5",
journal = j-IJQC,
volume = "114",
number = "5",
pages = "i--ii",
day = "5",
month = mar,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24608",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 7 06:42:18 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Jan 2014",
}
@Article{Tan:2014:PRH,
author = "Rongri Tan and Dongqi Wang and Lin Hu and Feng-Shou
Zhang",
title = "Probing the Reactivity of Hydroxyl Radicals toward
Isolated Thymine Using Theoretical Calculations",
journal = j-IJQC,
volume = "114",
number = "6",
pages = "367--374",
day = "15",
month = mar,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24567",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 7 06:42:24 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Oct 2013",
}
@Article{Zhang:2014:TID,
author = "Jing Zhang and Xiang Sheng and QianQian Hou and
Yongjun Liu",
title = "Theoretical investigation on the dissociation of
({R})-benzoin catalyzed by benzaldehyde lyase",
journal = j-IJQC,
volume = "114",
number = "6",
pages = "375--382",
day = "15",
month = mar,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24573",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 7 06:42:24 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Nov 2013",
}
@Article{Roy:2014:RVS,
author = "Amlan K. Roy",
title = "Ro-vibrational studies of diatomic molecules in a
shifted {Deng--Fan} oscillator potential",
journal = j-IJQC,
volume = "114",
number = "6",
pages = "383--391",
day = "15",
month = mar,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24575",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 7 06:42:24 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Nov 2013",
}
@Article{Ciftcioglu:2014:CET,
author = "G{\"o}k{\c{c}}en A. {\c{C}}iftcio{\u{g}}lu and Carl
Trindle",
title = "Computational estimates of thermochemistry and
{pK$_a$} values of cyclopropenyl imine superbases",
journal = j-IJQC,
volume = "114",
number = "6",
pages = "392--399",
day = "15",
month = mar,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24576",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 7 06:42:24 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Nov 2013",
}
@Article{Zhang:2014:CSS,
author = "Xueying Zhang and Xiaoyan Li and Yanli Zeng and
Lingpeng Meng and Shijun Zheng",
title = "A comparative study of some lithium and
hydrogen-bonded complexes: {Ab} initio and {QTAIM}
studies",
journal = j-IJQC,
volume = "114",
number = "6",
pages = "400--408",
day = "15",
month = mar,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24577",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 7 06:42:24 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Nov 2013",
}
@Article{Li:2014:UCH,
author = "Yushuang Li and Qian Liu and Xiaoqi Zheng and Ping-an
He",
title = "{UC-Curve}: a highly compact {$2$D} graphical
representation of protein sequences",
journal = j-IJQC,
volume = "114",
number = "6",
pages = "409--415",
day = "15",
month = mar,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24581",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 7 06:42:24 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 Nov 2013",
}
@Article{Nychyporenko:2014:SLM,
author = "Oleg S. Nychyporenko and Olga P. Melnyk and Olexandr
O. Viniychuk and Tetiana M. Pinchuk-Rugal and Volodymyr
A. Brusentsov and Elena L. Pavlenko and Oksana P.
Dmytrenko and Nikolay P. Kulish and Olexiy D.
Kachkovsky",
title = "Shape and location of multiple charge carriers in
linear $ \pi $-electron systems",
journal = j-IJQC,
volume = "114",
number = "6",
pages = "416--428",
day = "15",
month = mar,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24585",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 7 06:42:24 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Nov 2013",
}
@Article{Wang:2014:TSV,
author = "Zerong Daniel Wang and Meagan Hysmith and Motoko
Yoshida and Ben George and Perla Cristina Quintana",
title = "Theoretical study of the vibrational frequencies of
carbon disulfide",
journal = j-IJQC,
volume = "114",
number = "6",
pages = "429--435",
day = "15",
month = mar,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24586",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 7 06:42:24 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 Nov 2013",
}
@Article{Anonymous:2014:CIIf,
author = "Anonymous",
title = "Cover Image: Inside Cover, Volume 114, Issue 6",
journal = j-IJQC,
volume = "114",
number = "6",
pages = "iii--iv",
day = "15",
month = mar,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24615",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 7 06:42:24 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Feb 2014",
}
@Article{Anonymous:2014:CIVe,
author = "Anonymous",
title = "Cover Image, Volume 114, Issue 6",
journal = j-IJQC,
volume = "114",
number = "6",
pages = "i--ii",
day = "15",
month = mar,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24614",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 7 06:42:24 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Feb 2014",
}
@Article{Anonymous:2014:CIVf,
author = "Anonymous",
title = "Cover Image, Volume 114, Issue 7",
journal = j-IJQC,
volume = "114",
number = "7",
pages = "i--ii",
day = "5",
month = apr,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24643",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Apr 19 08:00:50 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Feb 2014",
}
@Article{Anonymous:2014:CIIg,
author = "Anonymous",
title = "Cover Image: Inside Cover, Volume 114, Issue 7",
journal = j-IJQC,
volume = "114",
number = "7",
pages = "iii--iv",
day = "5",
month = apr,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24644",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Apr 19 08:00:50 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Feb 2014",
}
@Article{Squire:2014:TRC,
author = "Richard H. Squire and Norman H. March and Angel
Rubio",
title = "Are there really {Cooper} pairs and persistent
currents in aromatic molecules?",
journal = j-IJQC,
volume = "114",
number = "7",
pages = "437--440",
day = "5",
month = apr,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24613",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Apr 19 08:00:50 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/bibnet/authors/m/march-norman-h.bib;
https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Feb 2014",
}
@Article{Hu:2014:BSO,
author = "Shi-Lin Hu and Zeng-Xiu Zhao and Ting-Yun Shi",
title = "{B}-spline one-center method for molecular
{Hartree--Fock} calculations",
journal = j-IJQC,
volume = "114",
number = "7",
pages = "441--448",
day = "5",
month = apr,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24582",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Apr 19 08:00:50 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 Nov 2013",
}
@Article{Niaz:2014:TIC,
author = "Saba Niaz and Taniya Manzoor and Nasarul Islam and
Altaf Hussain Pandith",
title = "Theoretical investigations on {C$_2$H$_4$Nb} complex
as a potential hydrogen storage system, using
{M{\o}ller--Plesset} ({MP2}) and density functional
theory",
journal = j-IJQC,
volume = "114",
number = "7",
pages = "449--457",
day = "5",
month = apr,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24587",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Apr 19 08:00:50 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Dec 2013",
}
@Article{Zhu:2014:CDS,
author = "Bo Zhu and Zhong Ling Lang and Li Kai Yan and Muhammad
Ramzan Saeed Ashraf Janjua and Zhong Min Su",
title = "A comparative {DFT} study on the mechanism of olefin
epoxidation catalyzed by substituted binuclear
peroxotungstates
{([SeO$_4$WO(O$_2$)$_2$MO(O$_2$)$_2$]$^{n-}$ (M =
Ti$^{IV}$, V$^V$, Ta$^V$, Mo$^{VI}$, W$^{VI}$,
Tc$^{VII}$, and Re$^{VII}$))}",
journal = j-IJQC,
volume = "114",
number = "7",
pages = "458--462",
day = "5",
month = apr,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24591",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Apr 19 08:00:50 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Dec 2013",
}
@Article{Naji:2014:EMP,
author = "Sufyan Naji and Adil Belhaj and Hicham Labrim and
Mohamed Bhihi and Abdelilah Benyoussef and Abdallah {El
Kenz}",
title = "Electronic and magnetic properties of iron adsorption
on graphene with double hexagonal geometry",
journal = j-IJQC,
volume = "114",
number = "7",
pages = "463--467",
day = "5",
month = apr,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24592",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Apr 19 08:00:50 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Dec 2013",
}
@Article{Deng:2014:SCE,
author = "Xiao-Yan Deng and Guang-Hua Liu and Xi-Ping Jing and
Guang-Shan Tian",
title = "On-site correlation of $p$-electron in $ d^{10}$
semiconductor zinc oxide",
journal = j-IJQC,
volume = "114",
number = "7",
pages = "468--472",
day = "5",
month = apr,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24593",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Apr 19 08:00:50 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Dec 2013",
}
@Article{Gaszowski:2014:NBA,
author = "Dawid G{\k{a}}szowski and Marek Ilczyszyn",
title = "Nature of {Br{\o}nsted} acid--noble atom contacts: a
reevaluation of hydrogen bonding criteria",
journal = j-IJQC,
volume = "114",
number = "7",
pages = "473--480",
day = "5",
month = apr,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24612",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Apr 19 08:00:50 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Jan 2014",
}
@Article{Anonymous:2014:CIVg,
author = "Anonymous",
title = "Cover Image, Volume 114, Issue 8",
journal = j-IJQC,
volume = "114",
number = "8",
pages = "i--ii",
day = "15",
month = apr,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24659",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Apr 19 08:00:52 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Mar 2014",
}
@Article{Anonymous:2014:CIIh,
author = "Anonymous",
title = "Cover Image: Inside Cover, Volume 114, Issue 8",
journal = j-IJQC,
volume = "114",
number = "8",
pages = "iii--iv",
day = "15",
month = apr,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24660",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Apr 19 08:00:52 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Mar 2014",
}
@Article{deGraaf:2014:RMD,
author = "Coen de Graaf and Mar Reguero",
title = "Review: Methods for describing open-shell systems:
Following the trail of {Rosa Caballol}'s research",
journal = j-IJQC,
volume = "114",
number = "8",
pages = "481--492",
day = "15",
month = apr,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24601",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Apr 19 08:00:52 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Jan 2014",
}
@Article{Speranza:2014:CDH,
author = "Giorgio Speranza and Luca Minati",
title = "Charge distribution in homonuclear bonds: a
semiempirical modeling",
journal = j-IJQC,
volume = "114",
number = "8",
pages = "493--500",
day = "15",
month = apr,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24598",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Apr 19 08:00:52 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Dec 2013",
}
@Article{Silva:2014:PPR,
author = "Carlos M. Silva and Poliana L. Silva and Josefredo R.
Pliego",
title = "Prediction of the {pH-rate} profile for dimethyl
sulfide oxidation by hydrogen peroxide: the role of
elusive {H$_3$ O$_2^+$ Ion}",
journal = j-IJQC,
volume = "114",
number = "8",
pages = "501--507",
day = "15",
month = apr,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24594",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Apr 19 08:00:52 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "9 Dec 2013",
}
@Article{Leitao:2014:EPL,
author = "Ezequiel F. V. Leit{\~a}o and Elizete Ventura and
Ot{\'a}vio L. de Santana and Silmar A. do Monte",
title = "Electronic properties of the low-lying spin states of
dimethylnitrosamine coordinated to {Fe(III)} heme
models: an ab initio study",
journal = j-IJQC,
volume = "114",
number = "8",
pages = "508--520",
day = "15",
month = apr,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24595",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Apr 19 08:00:52 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "9 Dec 2013",
}
@Article{Srivastava:2014:IIS,
author = "Ambrish Kumar Srivastava and Neeraj Misra",
title = "Ab initio investigations on the stabilities of
{AuO$_n^{q-}$} ($ q = 0$ to $3$; $ n = 1$ to $4$)
species: {Superhalogen} behavior of {AuO$_n$} ($ n \geq
2$) and their interactions with an alkali metal",
journal = j-IJQC,
volume = "114",
number = "8",
pages = "521--524",
day = "15",
month = apr,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24599",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Apr 19 08:00:52 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Dec 2013",
}
@Article{Teixeira:2014:CDM,
author = "Filipe Teixeira and Ricardo Mosquera and Andr{\'e}
Melo and Cristina Freire and Maria Nat{\'a}lia D. S.
Cordeiro",
title = "Charge distribution in {Mn(salen)} complexes",
journal = j-IJQC,
volume = "114",
number = "8",
pages = "525--533",
day = "15",
month = apr,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24604",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Apr 19 08:00:52 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Jan 2014",
}
@Article{Walewski:2014:QDB,
author = "{\L}ukasz Walewski and Przemys{\l}aw Dopieralski and
Oleg V. Shishkin and Zdzis{\l}aw Latajka",
title = "Quantum delocalization of benzene in the ring
puckering coordinates",
journal = j-IJQC,
volume = "114",
number = "8",
pages = "534--542",
day = "15",
month = apr,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24606",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Apr 19 08:00:52 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Jan 2014",
}
@Article{Anonymous:2014:CIVh,
author = "Anonymous",
title = "Cover Image, Volume 114, Issue 9",
journal = j-IJQC,
volume = "114",
number = "9",
pages = "i--ii",
day = "5",
month = may,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24671",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Apr 19 08:00:53 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 Mar 2014",
}
@Article{Anonymous:2014:CIIi,
author = "Anonymous",
title = "Cover Image: Inside Cover, Volume 114, Issue 9",
journal = j-IJQC,
volume = "114",
number = "9",
pages = "iii--iv",
day = "5",
month = may,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24672",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Apr 19 08:00:53 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 Mar 2014",
}
@Article{Yasuda:2014:ECT,
author = "Koji Yasuda and Hironori Maruoka",
title = "Efficient calculation of two-electron integrals for
high angular basis functions",
journal = j-IJQC,
volume = "114",
number = "9",
pages = "543--552",
day = "5",
month = may,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24607",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Apr 19 08:00:53 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Jan 2014",
}
@Article{Papamokos:2014:TAM,
author = "George Papamokos and Jens Dreyer and Luciano Navarini
and Paolo Carloni",
title = "Trapping acrylamide by a {Michael} addition: a
computational study of the reaction between acrylamide
and niacin",
journal = j-IJQC,
volume = "114",
number = "9",
pages = "553--559",
day = "5",
month = may,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24610",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Apr 19 08:00:53 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 Jan 2014",
}
@Article{Wang:2014:MDO,
author = "Cheng-Long Wang and Jian Wang and Fu-Quan Bai and Jie
Chen and Hong-Xing Zhang",
title = "Molecular design of organic dyes with
diketopyrrolopyrrole for dye-sensitized solar cell: a
theoretical approach",
journal = j-IJQC,
volume = "114",
number = "9",
pages = "560--567",
day = "5",
month = may,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24611",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Apr 19 08:00:53 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 Feb 2014",
}
@Article{Finzel:2014:HDA,
author = "Kati Finzel",
title = "How does the ambiguity of the electronic stress tensor
influence its ability to serve as bonding indicator",
journal = j-IJQC,
volume = "114",
number = "9",
pages = "568--576",
day = "5",
month = may,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24618",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Apr 19 08:00:53 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Feb 2014",
}
@Article{Saitow:2014:IDO,
author = "Masaaki Saitow and Tomonori Ida and Yuji Mochizuki",
title = "Improved description of the orbital relaxation effect
by practical use of the self-energy",
journal = j-IJQC,
volume = "114",
number = "9",
pages = "577--586",
day = "5",
month = may,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24625",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Apr 19 08:00:53 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Feb 2014",
}
@Article{Pogany:2014:TSP,
author = "Peter Pog{\'a}ny and Attila Kov{\'a}cs and Rudy J. M.
Konings",
title = "Theoretical study of {Pu} and {Am} tetracarbide
molecules",
journal = j-IJQC,
volume = "114",
number = "9",
pages = "587--597",
day = "5",
month = may,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24628",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Apr 19 08:00:53 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 Feb 2014",
}
@Article{Xie:2014:QSM,
author = "Wen Guo Xie and Dan Qing Fang and Wen Juan Wu and Rong
Zhang and Guo Hua Zeng and Shao Jie Ma and Jing Heng Wu
and Yong Shen",
title = "{3D-QSAR} studies and molecular design on a novel
series of pyrimidine benzimidazoles as {Lck}
inhibitors",
journal = j-IJQC,
volume = "114",
number = "9",
pages = "598--609",
day = "5",
month = may,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24645",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Apr 19 08:00:53 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Feb 2014",
}
@Article{Anonymous:2014:CIVi,
author = "Anonymous",
title = "Cover Image, Volume 114, Issue 10",
journal = j-IJQC,
volume = "114",
number = "10",
pages = "i--ii",
day = "15",
month = may,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24674",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Apr 19 08:00:55 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "1 Apr 2014",
}
@Article{Anonymous:2014:CIIj,
author = "Anonymous",
title = "Cover Image: Inside Cover, Volume 114, Issue 10",
journal = j-IJQC,
volume = "114",
number = "10",
pages = "iii--iv",
day = "15",
month = may,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24675",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Apr 19 08:00:55 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "1 Apr 2014",
}
@Article{Wolf:2014:RQM,
author = "Sarah Wolf and Emanuele Curotto and Massimo Mella",
title = "Review: Quantum {Monte Carlo} methods for constrained
systems",
journal = j-IJQC,
volume = "114",
number = "10",
pages = "611--625",
day = "15",
month = may,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24647",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Apr 19 08:00:55 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 Feb 2014",
}
@Article{Staykov:2014:EHG,
author = "Aleksandar Staykov and Junichiro Yamabe and Brian P.
Somerday",
title = "Effect of hydrogen gas impurities on the hydrogen
dissociation on iron surface",
journal = j-IJQC,
volume = "114",
number = "10",
pages = "626--635",
day = "15",
month = may,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24633",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Apr 19 08:00:55 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 Feb 2014",
}
@Article{Yoshikawa:2014:NRD,
author = "Takehiro Yoshikawa and Toshiyuki Takayanagi",
title = "Nonadiabatic relaxation dynamics of water anion
cluster and its isotope effects by ring-polymer
molecular dynamics simulation",
journal = j-IJQC,
volume = "114",
number = "10",
pages = "636--641",
day = "15",
month = may,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24642",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Apr 19 08:00:55 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 Feb 2014",
}
@Article{Jiang:2014:TSM,
author = "Haiyang Jiang and Yanwei Sun and Huiling Liu and Xuri
Huang",
title = "Theoretical study on mechanism of cinchona alkaloids
catalyzed asymmetric conjugate addition of dimethyl
malonate to $ \beta $-nitrostyrene",
journal = j-IJQC,
volume = "114",
number = "10",
pages = "642--651",
day = "15",
month = may,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24646",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Apr 19 08:00:55 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Feb 2014",
}
@Article{Attia:2014:TSR,
author = "Amr Ali Attia and Radu Silaghi-Dumitrescu",
title = "A theoretical study on the reaction pathways of
peroxynitrite formation and decay at nonheme iron
centers",
journal = j-IJQC,
volume = "114",
number = "10",
pages = "652--665",
day = "15",
month = may,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24650",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Apr 19 08:00:55 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 Feb 2014",
}
@Article{Izadyar:2014:QCA,
author = "Mohammad Izadyar and Mohammad Khavani",
title = "Quantum chemistry aspects of the solvent effects on
the ene reaction of
{1-Phenyl-1,3,4-triazolin-2,5-dione} and
$2$-methyl-$2$-butene",
journal = j-IJQC,
volume = "114",
number = "10",
pages = "666--674",
day = "15",
month = may,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24652",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Apr 19 08:00:55 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 Feb 2014",
}
@Article{Altun:2014:THC,
author = "Zikri Altun and Erdi A. Bleda and Carl Trindle and
Jason Wang",
title = "Thermochemistry of {N}-heterocyclic carbenes with
$5$-, $4$-, $3$-, and $2$-membered rings",
journal = j-IJQC,
volume = "114",
number = "10",
pages = "675--687",
day = "15",
month = may,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24654",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Apr 19 08:00:55 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Mar 2014",
}
@Article{Anonymous:2014:CIVj,
author = "Anonymous",
title = "Cover Image, Volume 114, Issue 11",
journal = j-IJQC,
volume = "114",
number = "11",
pages = "i--ii",
day = "5",
month = jun,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24683",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Apr 19 08:00:57 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Apr 2014",
}
@Article{Anonymous:2014:CIIk,
author = "Anonymous",
title = "Cover Image: Inside Cover, Volume 114, Issue 11",
journal = j-IJQC,
volume = "114",
number = "11",
pages = "iii--iv",
day = "5",
month = jun,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24684",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Apr 19 08:00:57 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Apr 2014",
}
@Article{Rossikhin:2014:ACD,
author = "Vladimir Rossikhin and Eugene Voronkov and Sergiy
Okovytyy and Tetiana Sergeieva and Karina Kapusta and
Jerzy Leszczynski",
title = "Accurate calculations of dynamic first
hyperpolarizability: {Construction} of physically
justified {Slater}-type basis sets",
journal = j-IJQC,
volume = "114",
number = "11",
pages = "689--695",
day = "5",
month = jun,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24617",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Apr 19 08:00:57 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Feb 2014",
}
@Article{Karafiloglou:2014:UES,
author = "Padeleimon Karafiloglou and Katerina Kyriakidou",
title = "Unpaired electrons, spin polarization, and bond orders
in radicals from the {2-RDM} in orbital spaces: {Basic}
notions and testing calculations",
journal = j-IJQC,
volume = "114",
number = "11",
pages = "696--707",
day = "5",
month = jun,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24620",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Apr 19 08:00:57 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Feb 2014",
}
@Article{Das:2014:GHI,
author = "Ranjita Das and Pratim Kumar Chattaraj",
title = "Guest--host interaction in an aza crown analog",
journal = j-IJQC,
volume = "114",
number = "11",
pages = "708--719",
day = "5",
month = jun,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24648",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Apr 19 08:00:57 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Feb 2014",
}
@Article{Gao:2014:PRB,
author = "Ying Gao and Hong-Liang Xu and Rong-Lin Zhong and
Shi-Ling Sun and Zhong-Min Su",
title = "Probing the relationship between spin contamination
and first hyperpolarizability: {Open}-shell
{M{\"o}bius} anion",
journal = j-IJQC,
volume = "114",
number = "11",
pages = "720--724",
day = "5",
month = jun,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24649",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Apr 19 08:00:57 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 Feb 2014",
}
@Article{Li:2014:DFT,
author = "Jun Li and Hongcun Bai and Nini Yuan and Yuhua Wu and
Yujia Ma and Ping Xue and Yongqiang Ji",
title = "Density functional theory studies of
{Si$_{36}$H$_{36}$} and {C$_{36}$H$_{36}$} nanocages",
journal = j-IJQC,
volume = "114",
number = "11",
pages = "725--730",
day = "5",
month = jun,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24655",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Apr 19 08:00:57 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 Feb 2014",
}
@Article{Chaieb:2014:ISS,
author = "Maha Chaieb and H{\'e}la Habli and Leila Mejrissi and
Brahim Oujia and Florent Xavier Gad{\'e}a",
title = "Ab initio spectroscopic study for the {NaRb} molecule
in ground and excited states",
journal = j-IJQC,
volume = "114",
number = "11",
pages = "731--747",
day = "5",
month = jun,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24664",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Apr 19 08:00:57 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Mar 2014",
}
@Article{Gao:2014:DPH,
author = "Shoubao Gao and Wei Wei and Bin Zheng and Yuzhi Song
and Qingtian Meng",
title = "Dynamical properties of {S($^3$P) + HD} reaction on {$
1^3 A \prime \prime $} state and their quantum
wavepacket calculation",
journal = j-IJQC,
volume = "114",
number = "11",
pages = "748--754",
day = "5",
month = jun,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24666",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Apr 19 08:00:57 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Mar 2014",
}
@Article{Anonymous:2014:CIVk,
author = "Anonymous",
title = "Cover Image, Volume 114, Issue 12",
journal = j-IJQC,
volume = "114",
number = "12",
pages = "i--ii",
day = "15",
month = jun,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24696",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Aug 27 06:08:18 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 May 2014",
}
@Article{Anonymous:2014:CIIl,
author = "Anonymous",
title = "Cover Image: Inside Cover, Volume 114, Issue 12",
journal = j-IJQC,
volume = "114",
number = "12",
pages = "iii--iv",
day = "15",
month = jun,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24697",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Aug 27 06:08:18 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 May 2014",
}
@Article{Magnani:2014:PSM,
author = "Nicola Magnani",
title = "Perspective: Spectroscopic and magnetic investigations
of actinide-based nanomagnets",
journal = j-IJQC,
volume = "114",
number = "12",
pages = "755--759",
day = "15",
month = jun,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24656",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Aug 27 06:08:18 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Mar 2014",
}
@Article{Li:2014:GPW,
author = "Peng Li and Wenxia Niu and Tao Gao and Hongyan Wang",
title = "Gas-phase water activation by {Th} atom: Reaction
mechanisms and topological analysis",
journal = j-IJQC,
volume = "114",
number = "12",
pages = "760--768",
day = "15",
month = jun,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24651",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Aug 27 06:08:18 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 Feb 2014",
}
@Article{Sun:2014:DSM,
author = "Chuanzhi Sun and Kui Wang and Haitao Sun and Nan Sun
and Dezhan Chen",
title = "A {DFT} study on a mutipathways, one product reaction:
Initially divergent radical reactions reconverge to
form a single product",
journal = j-IJQC,
volume = "114",
number = "12",
pages = "769--781",
day = "15",
month = jun,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24653",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Aug 27 06:08:18 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Mar 2014",
}
@Article{Laestadius:2014:HKT,
author = "Andre Laestadius and Michael Benedicks",
title = "{Hohenberg--Kohn} theorems in the presence of magnetic
field",
journal = j-IJQC,
volume = "114",
number = "12",
pages = "782--795",
day = "15",
month = jun,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24668",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Aug 27 06:08:18 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Apr 2014",
}
@Article{Paschoal:2014:NXX,
author = "Diego Paschoal and Marcello F. Costa and H{\'e}lio F.
{Dos Santos}",
title = "{NLO-X (X = I--III)}: New {Gaussian} basis sets for
prediction of linear and nonlinear electric
properties",
journal = j-IJQC,
volume = "114",
number = "12",
pages = "796--804",
day = "15",
month = jun,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24678",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Aug 27 06:08:18 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Apr 2014",
}
@Article{Li:2014:ADI,
author = "Hsueh-Chien Li and Jeng-Da Chai and Ming-Kang Tsai",
title = "Assessment of dispersion-improved exchange-correlation
functionals for the simulation of {CO$_2$} binding by
alcoholamines",
journal = j-IJQC,
volume = "114",
number = "12",
pages = "805--812",
day = "15",
month = jun,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24670",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Aug 27 06:08:18 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 Mar 2014",
}
@Article{Nikodem:2014:LBW,
author = "Astrid Nikodem and Alexei V. Matveev and Thomas M.
Soini and Notker R{\"o}sch",
title = "Load balancing by work-stealing in quantum chemistry
calculations: Application to hybrid density functional
methods",
journal = j-IJQC,
volume = "114",
number = "12",
pages = "813--822",
day = "15",
month = jun,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24677",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Aug 27 06:08:18 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Apr 2014",
}
@Article{Anonymous:2014:CIVl,
author = "Anonymous",
title = "Cover Image, Volume 114, Issue 13",
journal = j-IJQC,
volume = "114",
number = "13",
pages = "i--ii",
day = "5",
month = jul,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24701",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Aug 27 06:08:19 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 May 2014",
}
@Article{Anonymous:2014:CIIm,
author = "Anonymous",
title = "Cover Image: Inside Cover, Volume 114, Issue 13",
journal = j-IJQC,
volume = "114",
number = "13",
pages = "iii--iv",
day = "5",
month = jul,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24702",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Aug 27 06:08:19 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 May 2014",
}
@Article{Weymuth:2014:RIQ,
author = "Thomas Weymuth and Markus Reiher",
title = "Review: Inverse quantum chemistry: Concepts and
strategies for rational compound design",
journal = j-IJQC,
volume = "114",
number = "13",
pages = "823--837",
day = "5",
month = jul,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24687",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Aug 27 06:08:19 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 Apr 2014",
}
@Article{Weymuth:2014:GDM,
author = "Thomas Weymuth and Markus Reiher",
title = "Gradient-driven molecule construction: an inverse
approach applied to the design of small-molecule
fixating catalysts",
journal = j-IJQC,
volume = "114",
number = "13",
pages = "838--850",
day = "5",
month = jul,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24686",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Aug 27 06:08:19 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 Apr 2014",
}
@Article{Bertini:2014:TMC,
author = "Luca Bertini and Claudio Greco and Piercarlo Fantucci
and Luca {De Gioia}",
title = "{TDDFT} modeling of the {CO}-photolysis of {Fe$_2$
(S$_2$C$_3$H$_6$)(CO)$_6$}, a model of the
{[FeFe]}-hydrogenase catalytic site",
journal = j-IJQC,
volume = "114",
number = "13",
pages = "851--861",
day = "5",
month = jul,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24667",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Aug 27 06:08:19 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Mar 2014",
}
@Article{Guo:2014:DFT,
author = "Xiaokang Guo and Lihui Chen and Yanyan Zhu and Anqi
Zhang and Donghui Wei and Mingsheng Tang",
title = "A density functional theory study on {Lewis}
acid-catalyzed transesterification of $ \beta
$-oxodithioesters",
journal = j-IJQC,
volume = "114",
number = "13",
pages = "862--868",
day = "5",
month = jul,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24669",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Aug 27 06:08:19 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Mar 2014",
}
@Article{Sladek:2014:SEI,
author = "Vladimir Sladek and Kraiwan Punyain and Michal
Il{\v{c}}in and Vladim{\'\i}r Luke{\v{s}}",
title = "Substitution effect on the intermolecular halogen and
hydrogen bonds of the $ \sigma $-bonded fluorinated
pyridine$ \cdots ${XY/HX} complexes {(XY = F$_2$,
Cl$_2$, ClF; HX = HF, HCl)}",
journal = j-IJQC,
volume = "114",
number = "13",
pages = "869--878",
day = "5",
month = jul,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24679",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Aug 27 06:08:19 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Apr 2014",
}
@Article{Li:2014:DFS,
author = "Qingzheng Li and Houyuan Wang and Haiping Xia and
Shihao Wei and Jianhui Yang",
title = "Density functional study of hydrogen adsorption and
diffusion on {Ni}-loaded graphene and graphene oxide",
journal = j-IJQC,
volume = "114",
number = "13",
pages = "879--884",
day = "5",
month = jul,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24680",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Aug 27 06:08:19 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Apr 2014",
}
@Article{Mohan:2014:ABE,
author = "Neetha Mohan and Cherumuttathu H. Suresh",
title = "Accurate binding energies of hydrogen, halogen, and
dihydrogen bonded complexes and cation enhanced binding
strengths",
journal = j-IJQC,
volume = "114",
number = "13",
pages = "885--894",
day = "5",
month = jul,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24688",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Aug 27 06:08:19 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Apr 2014",
}
@Article{Anonymous:2014:CIVm,
author = "Anonymous",
title = "Cover Image, Volume 114, Issue 14",
journal = j-IJQC,
volume = "114",
number = "14",
pages = "i--ii",
day = "15",
month = jul,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24709",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Aug 27 06:08:21 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Jun 2014",
}
@Article{Anonymous:2014:CIIn,
author = "Anonymous",
title = "Cover Image: Inside Cover, Volume 114, Issue 14",
journal = j-IJQC,
volume = "114",
number = "14",
pages = "iii--iv",
day = "15",
month = jul,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24710",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Aug 27 06:08:21 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Jun 2014",
}
@Article{He:2014:DFT,
author = "Xiaobo He and Jinghui Lyu and Hu Zhou and Guilin
Zhuang and Xing Zhong and Jian-Guo Wang and Xiaonian
Li",
title = "Density functional theory study of $p$-chloroaniline
adsorption on {Pd} surfaces and clusters",
journal = j-IJQC,
volume = "114",
number = "14",
pages = "895--899",
day = "15",
month = jul,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24681",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Aug 27 06:08:21 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Apr 2014",
}
@Article{deWergifosse:2014:EMS,
author = "Marc de Wergifosse and Vincent Li{\'e}geois and
Beno{\^\i}t Champagne",
title = "Evaluation of the molecular static and dynamic first
hyperpolarizabilities",
journal = j-IJQC,
volume = "114",
number = "14",
pages = "900--910",
day = "15",
month = jul,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24685",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Aug 27 06:08:21 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Apr 2014",
}
@Article{Liu:2014:RDO,
author = "Haiying Liu and Genqin Li and Peng Zhao and Gang Chen
and Yuxiang Bu",
title = "Rational design of outer-expanded purine analogues as
building blocks of {DNA}-based nanowires with enhanced
electronic properties",
journal = j-IJQC,
volume = "114",
number = "14",
pages = "911--919",
day = "15",
month = jul,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24690",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Aug 27 06:08:21 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Apr 2014",
}
@Article{Yang:2014:EQT,
author = "Ciann-Dong Yang and Shih-Ming Huang",
title = "Electronic quantum trajectories in a quantum dot",
journal = j-IJQC,
volume = "114",
number = "14",
pages = "920--930",
day = "15",
month = jul,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24692",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Aug 27 06:08:21 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Apr 2014",
}
@Article{Miralrio:2014:ESS,
author = "Alan Miralrio and Luis Enrique Sansores",
title = "Electronic structure and stability of binary and
ternary aluminum-bismuth-nitrogen nanoclusters",
journal = j-IJQC,
volume = "114",
number = "14",
pages = "931--942",
day = "15",
month = jul,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24693",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Aug 27 06:08:21 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 May 2014",
}
@Article{Torabi:2014:IIG,
author = "Susan Torabi and Lukas Hammerschmidt and Elena
Voloshina and Beate Paulus",
title = "Ab initio investigation of ground-state properties of
group-12 fluorides",
journal = j-IJQC,
volume = "114",
number = "14",
pages = "943--951",
day = "15",
month = jul,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24695",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Aug 27 06:08:21 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Apr 2014",
}
@Article{Alcoba:2014:DHE,
author = "Diego R. Alcoba and Alicia Torre and Luis Lain and
Ofelia B. O{\~n}a and Josep M. Oliva",
title = "Determination of {Heisenberg} exchange coupling
constants in clusters with magnetic sites: a local spin
approach",
journal = j-IJQC,
volume = "114",
number = "14",
pages = "952--958",
day = "15",
month = jul,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24698",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Aug 27 06:08:21 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Apr 2014",
}
@Article{Anonymous:2014:CIVn,
author = "Anonymous",
title = "Cover Image, Volume 114, Issue 15",
journal = j-IJQC,
volume = "114",
number = "15",
pages = "i--ii",
day = "5",
month = aug,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24722",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Aug 27 06:08:22 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Jun 2014",
}
@Article{Anonymous:2014:CIIo,
author = "Anonymous",
title = "Cover Image: Inside Cover, Volume 114, Issue 15",
journal = j-IJQC,
volume = "114",
number = "15",
pages = "iii--iv",
day = "5",
month = aug,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24723",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Aug 27 06:08:22 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Jun 2014",
}
@Article{Brandas:2014:P,
author = "Erkki Br{\"a}ndas and {\'A}gnes Szabados and P{\'e}ter
Surj{\'a}n",
title = "Preface",
journal = j-IJQC,
volume = "114",
number = "15",
pages = "959--960",
day = "5",
month = aug,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24711",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Aug 27 06:08:22 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 May 2014",
}
@Article{Brandas:2014:ESG,
author = "Erkki Br{\"a}ndas",
title = "Editorial: The statement of goals of the
{International Society for Theoretical Chemical
Physics}",
journal = j-IJQC,
volume = "114",
number = "15",
pages = "961--962",
day = "5",
month = aug,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24712",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Aug 27 06:08:22 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 May 2014",
}
@Article{Nicolaides:2014:PQC,
author = "Cleanthes A. Nicolaides",
title = "Perspectives: Quantum chemistry and its ``ages''",
journal = j-IJQC,
volume = "114",
number = "15",
pages = "963--982",
day = "5",
month = aug,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24640",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Aug 27 06:08:22 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 Feb 2014",
}
@Article{Liu:2014:PRH,
author = "Wenjian Liu",
title = "Perspectives: Relativistic {Hamiltonians}",
journal = j-IJQC,
volume = "114",
number = "15",
pages = "983--986",
day = "5",
month = aug,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24600",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Aug 27 06:08:22 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Dec 2013",
}
@Article{Karlicky:2014:PCT,
author = "Franti{\v{s}}ek Karlick{\'y} and Michal Otyepka",
title = "Perspectives: Challenges in the theoretical
description of nanoparticle reactivity: Nano
zero-valent iron",
journal = j-IJQC,
volume = "114",
number = "15",
pages = "987--992",
day = "5",
month = aug,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24627",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Aug 27 06:08:22 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Feb 2014",
}
@Article{Filatov:2014:RCR,
author = "Michael Filatov and Wenli Zou and Dieter Cremer",
title = "Review: Calculation of response properties with the
normalized elimination of the small component method",
journal = j-IJQC,
volume = "114",
number = "15",
pages = "993--1005",
day = "5",
month = aug,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24578",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Aug 27 06:08:22 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Nov 2013",
}
@Article{Ma:2014:HSK,
author = "Haibo Ma",
title = "Hydration structure of {Na$^+$}, {K$^+$}, {F$^-$}, and
{Cl$^-$} in ambient and supercritical water: a quantum
mechanics\slash molecular mechanics study",
journal = j-IJQC,
volume = "114",
number = "15",
pages = "1006--1011",
day = "5",
month = aug,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24597",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Aug 27 06:08:22 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Dec 2013",
}
@Article{Osadchuk:2014:ICC,
author = "Irina Osadchuk and T{\~o}nis Pehk and Anne Paju and
Margus Lopp and Mario {\"O}eren and Toomas Tamm",
title = "Isomers and conformers of complexes of {Ti(O i
Pr)$_4$} with cyclopentane-1,2-dione: {NMR} study and
{DFT} calculations",
journal = j-IJQC,
volume = "114",
number = "15",
pages = "1012--1018",
day = "5",
month = aug,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24619",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Aug 27 06:08:22 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Feb 2014",
}
@Article{Zhekova:2014:PRM,
author = "Hristina R. Zhekova and Michael Seth and Tom Ziegler",
title = "A perspective on the relative merits of time-dependent
and time-independent density functional theory in
studies of the electron spectra due to transition metal
complexes. {An} illustration through applications to
copper tetrachloride and plastocyanin",
journal = j-IJQC,
volume = "114",
number = "15",
pages = "1019--1029",
day = "5",
month = aug,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24624",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Aug 27 06:08:22 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Feb 2014",
}
@Article{Anonymous:2014:CIIp,
author = "Anonymous",
title = "Cover Image: Inside Cover, Volume 114, Issue 16",
journal = j-IJQC,
volume = "114",
number = "16",
pages = "i--ii",
month = "????",
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24728",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Aug 27 06:08:24 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Jul 2014",
}
@Article{Anonymous:2014:CIIq,
author = "Anonymous",
title = "Cover Image: Inside Cover, Volume 114, Issue 16",
journal = j-IJQC,
volume = "114",
number = "16",
pages = "iii--iv",
month = "????",
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24729",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Aug 27 06:08:24 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Jul 2014",
}
@Article{Nemeth:2014:PMD,
author = "K{\'a}roly N{\'e}meth",
title = "Perspectives: Materials design by quantum-chemical and
other theoretical\slash computational means:
Applications to energy storage and photoemissive
materials",
journal = j-IJQC,
volume = "114",
number = "16",
pages = "1031--1035",
month = "????",
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24616",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Aug 27 06:08:24 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Feb 2014",
}
@Article{Masia:2014:PFM,
author = "Marco Masia and Elvira Gu{\`a}rdia and Paolo
Nicolini",
title = "Perspectives: The force matching approach to
multiscale simulations: {Merits}, shortcomings, and
future perspectives",
journal = j-IJQC,
volume = "114",
number = "16",
pages = "1036--1040",
month = "????",
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24621",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Aug 27 06:08:24 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Feb 2014",
}
@Article{Mayer:2014:PEA,
author = "Istv{\'a}n Mayer",
title = "Perspectives: Effective atomic orbitals: a tool for
understanding electronic structure of molecules",
journal = j-IJQC,
volume = "114",
number = "16",
pages = "1041--1047",
month = "????",
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24623",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Aug 27 06:08:24 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Feb 2014",
}
@Article{Jeszenszki:2014:PAB,
author = "P{\'e}ter Jeszenszki and P{\'e}ter R. Nagy and
Tam{\'a}s Zoboki and {\'A}gnes Szabados and P{\'e}ter
R. Surj{\'a}n",
title = "Perspectives of {APSG}-based multireference
perturbation theories",
journal = j-IJQC,
volume = "114",
number = "16",
pages = "1048--1052",
month = "????",
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24634",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Aug 27 06:08:24 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 Feb 2014",
}
@Article{Mazumdar:2014:RCP,
author = "Sumitendra Mazumdar and Rudolf Torsten Clay",
title = "Review: The chemical physics of unconventional
superconductivity",
journal = j-IJQC,
volume = "114",
number = "16",
pages = "1053--1059",
month = "????",
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24637",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Aug 27 06:08:24 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Feb 2014",
}
@Article{Kalescky:2014:CHD,
author = "Robert Kalescky and Elfi Kraka and Dieter Cremer",
title = "Are carbon---halogen double and triple bonds
possible?",
journal = j-IJQC,
volume = "114",
number = "16",
pages = "1060--1072",
month = "????",
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24626",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Aug 27 06:08:24 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 Feb 2014",
}
@Article{Silverstone:2014:CBE,
author = "Harris J. Silverstone",
title = "Convergence of the bipolar expansion for the {Coulomb}
potential",
journal = j-IJQC,
volume = "114",
number = "16",
pages = "1073--1078",
month = "????",
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24630",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Aug 27 06:08:24 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 Feb 2014",
}
@Article{Sheka:2014:UPC,
author = "Elena F. Sheka",
title = "The uniqueness of physical and chemical natures of
graphene: Their coherence and conflicts",
journal = j-IJQC,
volume = "114",
number = "16",
pages = "1079--1095",
month = "????",
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24673",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Aug 27 06:08:24 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Mar 2014",
}
@Article{Anonymous:2014:CIVo,
author = "Anonymous",
title = "Cover Image, Volume 114, Issue 17",
journal = j-IJQC,
volume = "114",
number = "17",
pages = "i--ii",
month = "????",
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24738",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Aug 27 06:08:26 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Jul 2014",
}
@Article{Anonymous:2014:CIIr,
author = "Anonymous",
title = "Cover Image: Inside Cover, Volume 114, Issue 17",
journal = j-IJQC,
volume = "114",
number = "17",
pages = "iii--iv",
month = "????",
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24739",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Aug 27 06:08:26 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Jul 2014",
}
@Article{Ruscic:2014:PUQ,
author = "Branko Ruscic",
title = "Perspectives: Uncertainty quantification in
thermochemistry, benchmarking electronic structure
computations, and {Active Thermochemical Tables}",
journal = j-IJQC,
volume = "114",
number = "17",
pages = "1097--1101",
month = "????",
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24605",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Aug 27 06:08:26 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 Jan 2014",
}
@Article{Hedegaard:2014:PPE,
author = "Erik D. Hedeg{\aa}rd and Hans J{\o}rgen Aa. Jensen and
Jacob Kongsted",
title = "Perspectives: Polarizable embedding based on
multiconfigurational methods: Current developments and
the road ahead",
journal = j-IJQC,
volume = "114",
number = "17",
pages = "1102--1107",
month = "????",
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24632",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Aug 27 06:08:26 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 Feb 2014",
}
@Article{Cheng:2014:RAE,
author = "Lan Cheng and Stella Stopkowicz and J{\"u}rgen Gauss",
title = "Review: Analytic energy derivatives in relativistic
quantum chemistry",
journal = j-IJQC,
volume = "114",
number = "17",
pages = "1108--1127",
month = "????",
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24636",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Aug 27 06:08:26 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 Feb 2014",
}
@Article{Baba:2014:DFS,
author = "Takeshi Baba and Toru Matsui and Katsumasa Kamiya and
Masayoshi Nakano and Yasuteru Shigeta",
title = "A density functional study on the {pK$_a$} of small
polyprotic molecules",
journal = j-IJQC,
volume = "114",
number = "17",
pages = "1128--1134",
month = "????",
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24631",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Aug 27 06:08:26 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 Feb 2014",
}
@Article{Csehi:2014:MSP,
author = "Andr{\'a}s Csehi and G{\'a}bor J. Hal{\'a}sz and
{\'A}gnes Vib{\'o}k",
title = "Molecular switch properties of $7$-hydroxyquinoline
compounds",
journal = j-IJQC,
volume = "114",
number = "17",
pages = "1135--1145",
month = "????",
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24639",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Aug 27 06:08:26 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 Feb 2014",
}
@Article{Oba:2014:TIP,
author = "Yuki Oba and Masanori Tachikawa",
title = "Theoretical investigation of a positron binding to an
aspartame molecule using the ab initio multicomponent
molecular orbital approach",
journal = j-IJQC,
volume = "114",
number = "17",
pages = "1146--1149",
month = "????",
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24641",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Aug 27 06:08:26 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 Feb 2014",
}
@Article{Hoggan:2014:QMC,
author = "Philip E. Hoggan and Ahmed Boufergu{\`e}ne",
title = "Quantum {Monte Carlo} for activated reactions at solid
surfaces: Time well spent on stretched bonds",
journal = j-IJQC,
volume = "114",
number = "17",
pages = "1150--1156",
month = "????",
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24676",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Aug 27 06:08:26 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Apr 2014",
}
@Article{Anonymous:2014:CIVp,
author = "Anonymous",
title = "Cover Image, Volume 114, Issue 18",
journal = j-IJQC,
volume = "114",
number = "18",
pages = "i--ii",
month = "????",
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24742",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Aug 27 06:08:28 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Aug 2014",
}
@Article{Anonymous:2014:CIIs,
author = "Anonymous",
title = "Cover Image: Inside Cover, Volume 114, Issue 18",
journal = j-IJQC,
volume = "114",
number = "18",
pages = "iii--iv",
month = "????",
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24743",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Aug 27 06:08:28 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Aug 2014",
}
@Article{Dobson:2014:PBP,
author = "John F. Dobson",
title = "Perspectives: Beyond pairwise additivity in {London}
dispersion interactions",
journal = j-IJQC,
volume = "114",
number = "18",
pages = "1157--1161",
month = "????",
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24635",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Aug 27 06:08:28 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 Feb 2014",
}
@Article{Zilberg:2014:PCR,
author = "Shmuel Zilberg",
title = "Perspectives: Chemical reaction with two different
elementary transition states",
journal = j-IJQC,
volume = "114",
number = "18",
pages = "1162--1168",
month = "????",
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24638",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Aug 27 06:08:28 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Mar 2014",
}
@Article{Piris:2014:PNO,
author = "Mario Piris and Jesus M. Ugalde",
title = "Perspective on natural orbital functional theory",
journal = j-IJQC,
volume = "114",
number = "18",
pages = "1169--1175",
month = "????",
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24663",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Aug 27 06:08:28 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Mar 2014",
}
@Article{Lindgren:2014:RDM,
author = "Ingvar Lindgren",
title = "Review: Development of many-body perturbation theory:
{How} to combine with quantum electrodynamics",
journal = j-IJQC,
volume = "114",
number = "18",
pages = "1176--1182",
month = "????",
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24629",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Aug 27 06:08:28 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 Feb 2014",
}
@Article{Nyman:2014:TRC,
author = "Gunnar Nyman",
title = "Tutorial Review: Computational methods of quantum
reaction dynamics",
journal = j-IJQC,
volume = "114",
number = "18",
pages = "1183--1198",
month = "????",
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24661",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Aug 27 06:08:28 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 Mar 2014",
}
@Article{Cornaton:2014:DHD,
author = "Yann Cornaton and Emmanuel Fromager",
title = "Double hybrid density-functional theory using the
coulomb-attenuating method",
journal = j-IJQC,
volume = "114",
number = "18",
pages = "1199--1211",
month = "????",
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24682",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Aug 27 06:08:28 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Apr 2014",
}
@Article{Bhattacharya:2014:ETD,
author = "Debarati Bhattacharya and Nayana Vaval and Sourav
Pal",
title = "Electronic transition dipole moment: a
semi-biorthogonal approach within valence universal
coupled cluster framework",
journal = j-IJQC,
volume = "114",
number = "18",
pages = "1212--1219",
month = "????",
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24691",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Aug 27 06:08:28 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Apr 2014",
}
@Article{Bhatt:2014:NRP,
author = "Jayesh S. Bhatt and Peter J. McDonald and David A.
Faux and Nicholas C. Howlett and Sergey V. Churakov",
title = "{NMR} relaxation parameters from molecular simulations
of hydrated inorganic nanopores",
journal = j-IJQC,
volume = "114",
number = "18",
pages = "1220--1228",
month = "????",
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24708",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Aug 27 06:08:28 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 May 2014",
}
@Article{Ladik:2014:QMB,
author = "J{\'a}nos J. Ladik and Attila Bende",
title = "Quantum molecular biological investigation of the
onset of cancer",
journal = j-IJQC,
volume = "114",
number = "18",
pages = "1229--1235",
month = "????",
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24713",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Aug 27 06:08:28 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 May 2014",
}
@Article{Anonymous:2014:CIVq,
author = "Anonymous",
title = "Cover Image, Volume 114, Issue 19",
journal = j-IJQC,
volume = "114",
number = "19",
pages = "i--ii",
month = "????",
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24747",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Aug 27 06:08:30 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Aug 2014",
}
@Article{Anonymous:2014:CIIt,
author = "Anonymous",
title = "Cover Image: Inside Cover, Volume 114, Issue 19",
journal = j-IJQC,
volume = "114",
number = "19",
pages = "iii--iv",
month = "????",
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24748",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Aug 27 06:08:30 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Aug 2014",
}
@Article{Hernandez-Laguna:2014:P,
author = "Alfonso Hern{\'a}ndez-Laguna and Claro Ignacio
Sainz-D{\'\i}az",
title = "Preface",
journal = j-IJQC,
volume = "114",
number = "19",
pages = "1237--1238",
month = "????",
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24737",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Aug 27 06:08:30 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Aug 2014",
}
@Article{Andres:2014:RUR,
author = "Juan Andr{\'e}s and Patricio Gonz{\'a}lez-Navarrete
and Vicent Sixte Safont",
title = "Reviews: Unraveling reaction mechanisms by means of
{Quantum Chemical Topology Analysis}",
journal = j-IJQC,
volume = "114",
number = "19",
pages = "1239--1252",
month = "????",
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24665",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Aug 27 06:08:30 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Mar 2014",
}
@Article{Sousa:2014:RET,
author = "S{\'e}rgio F. Sousa and Nuno M. F. S. A. Cerqueira and
Nat{\'e}rcia F. Br{\'a}s and Pedro A. Fernandes and
Maria J. Ramos",
title = "Reviews: Enzymatic ``tricks'': Carboxylate shift and
sulfur shift",
journal = j-IJQC,
volume = "114",
number = "19",
pages = "1253--1256",
month = "????",
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24689",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Aug 27 06:08:30 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Apr 2014",
}
@Article{Palin:2014:RCS,
author = "Erika J. Palin and Martin T. Dove and Simon A. T.
Redfern and Joaqu{\'\i}n Ortega-Castro and Claro
Ignacio Sainz-D{\'\i}az and Alfonso
Hern{\'a}ndez-Laguna",
title = "Reviews: Computer simulations of cations
order-disorder in 2:1 dioctahedral phyllosilicates
using cation-exchange potentials and {Monte Carlo}
methods",
journal = j-IJQC,
volume = "114",
number = "19",
pages = "1257--1286",
month = "????",
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24703",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Aug 27 06:08:30 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 May 2014",
}
@Article{Dovesi:2014:SNU,
author = "Roberto Dovesi and Roberto Orlando and Alessandro Erba
and Claudio M. Zicovich-Wilson and Bartolomeo Civalleri
and Silvia Casassa and Lorenzo Maschio and Matteo
Ferrabone and Marco {De La Pierre} and Philippe D'Arco
and Yves No{\"e}l and Mauro Caus{\`a} and Michel
R{\'e}rat and Bernard Kirtman",
title = "Software News \& Updates: {{\sc Crystal14}}: a program
for the ab initio investigation of crystalline solids",
journal = j-IJQC,
volume = "114",
number = "19",
pages = "1287--1317",
month = "????",
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24658",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Aug 27 06:08:30 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 Mar 2014",
}
@Article{Rodriguez-Cantano:2014:PIM,
author = "Roc{\'\i}o Rodr{\'\i}guez-Cantano and Tom{\'a}s
Gonz{\'a}lez-Lezana and Pablo Villarreal and David
L{\'o}pez-Dur{\'a}n and Franco A. Gianturco and Gerardo
Delgado-Barrio",
title = "Path integral {Monte Carlo} calculations of
calcium-doped {$^4$He} clusters",
journal = j-IJQC,
volume = "114",
number = "19",
pages = "1318--1326",
month = "????",
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24622",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Aug 27 06:08:30 MDT 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Feb 2014",
}
@Article{Anonymous:2014:CIVr,
author = "Anonymous",
title = "Cover Image, Volume 114, Issue 20",
journal = j-IJQC,
volume = "114",
number = "20",
pages = "i--ii",
day = "15",
month = oct,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24755",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Nov 29 05:38:07 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Sep 2014",
remark = "Highlights of QUITEL 2013.",
}
@Article{Anonymous:2014:CIIu,
author = "Anonymous",
title = "Cover Image: Inside Cover, Volume 114, Issue 20",
journal = j-IJQC,
volume = "114",
number = "20",
pages = "iii--iv",
day = "15",
month = oct,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24756",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Nov 29 05:38:07 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Sep 2014",
remark = "Highlights of QUITEL 2013.",
}
@Article{Varandas:2014:ROH,
author = "Ant{\'o}nio J. C. Varandas",
title = "Reviews: Odd-hydrogen: an account on electronic
structure, kinetics, and role of water in mediating
reactions with atmospheric ozone. {Just} a catalyst or
far beyond?",
journal = j-IJQC,
volume = "114",
number = "20",
pages = "1327--1349",
day = "15",
month = oct,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24580",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Nov 29 05:38:07 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 Nov 2013",
remark = "Highlights of QUITEL 2013.",
}
@Article{Casasnovas:2014:RTP,
author = "Rodrigo Casasnovas and Joaquin Ortega-Castro and Juan
Frau and Josefa Donoso and Francisco Mu{\~n}oz",
title = "Reviews: Theoretical {pK$_a$} calculations with
continuum model solvents, alternative protocols to
thermodynamic cycles",
journal = j-IJQC,
volume = "114",
number = "20",
pages = "1350--1363",
day = "15",
month = oct,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24699",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Nov 29 05:38:07 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 May 2014",
remark = "Highlights of QUITEL 2013.",
}
@Article{Lazzeretti:2014:TRI,
author = "Paolo Lazzeretti",
title = "Tutorial Reviews: Invariance of molecular response
properties under a coordinate translation",
journal = j-IJQC,
volume = "114",
number = "20",
pages = "1364--1392",
day = "15",
month = oct,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24662",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Nov 29 05:38:07 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Mar 2014",
remark = "Highlights of QUITEL 2013.",
}
@Article{Rico:2014:NCC,
author = "Jaime Fern{\'a}ndez Rico and Rafael L{\'o}pez and
Ignacio Ema and Guillermo Ram{\'\i}rez",
title = "Nuclear cusp conditions and their fulfillment in
molecular calculations with {Slater} basis sets",
journal = j-IJQC,
volume = "114",
number = "20",
pages = "1393--1400",
day = "15",
month = oct,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24657",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Nov 29 05:38:07 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Mar 2014",
remark = "Highlights of QUITEL 2013.",
}
@Article{Richter:2014:TLS,
author = "Falk Richter and Philippe Carbonniere and Claude
Pouchan",
title = "Toward linear scaling: Locality of potential energy
surface coupling in valence coordinates",
journal = j-IJQC,
volume = "114",
number = "20",
pages = "1401--1411",
day = "15",
month = oct,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24694",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Nov 29 05:38:07 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 Apr 2014",
remark = "Highlights of QUITEL 2013.",
}
@Article{Anonymous:2014:CIVs,
author = "Anonymous",
title = "Cover Image, Volume 114, Issue 21",
journal = j-IJQC,
volume = "114",
number = "21",
pages = "i--ii",
day = "5",
month = nov,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24787",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Nov 29 05:38:08 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Sep 2014",
}
@Article{Anonymous:2014:CIIv,
author = "Anonymous",
title = "Cover Image: Inside Cover, Volume 114, Issue 21",
journal = j-IJQC,
volume = "114",
number = "21",
pages = "iii--iv",
day = "5",
month = nov,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24788",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Nov 29 05:38:08 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Sep 2014",
}
@Article{Masiello:2014:PMT,
author = "David J. Masiello",
title = "Perspective: Multiscale theory and simulation of
plasmon-enhanced molecular optical processes",
journal = j-IJQC,
volume = "114",
number = "21",
pages = "1413--1420",
day = "5",
month = nov,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24705",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Nov 29 05:38:08 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 May 2014",
}
@Article{Das:2014:RCR,
author = "Ranjita Das and Jean-Louis Vigneresse and Pratim Kumar
Chattaraj",
title = "Review: Chemical reactivity through
structure-stability landscape",
journal = j-IJQC,
volume = "114",
number = "21",
pages = "1421--1429",
day = "5",
month = nov,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24706",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Nov 29 05:38:08 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 May 2014",
}
@Article{Salta:2014:CSR,
author = "Zoi Salta and Agnie M. Kosmas",
title = "Computational study of the reaction of the
methylsulfonyl radical, {CH$_3$S(O)$_2$}, with
{NO$_2$}",
journal = j-IJQC,
volume = "114",
number = "21",
pages = "1430--1437",
day = "5",
month = nov,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24700",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Nov 29 05:38:08 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 May 2014",
}
@Article{Gao:2014:HSP,
author = "Teng-Fei Gao and Hong Zhang",
title = "Hydrogen storage in porous structures of
adamantane-based nitrogen-heterocyclic ring with
diamond-like structure",
journal = j-IJQC,
volume = "114",
number = "21",
pages = "1438--1444",
day = "5",
month = nov,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24704",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Nov 29 05:38:08 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 May 2014",
}
@Article{Laestadius:2014:DFP,
author = "Andre Laestadius",
title = "Density functionals in the presence of magnetic
field",
journal = j-IJQC,
volume = "114",
number = "21",
pages = "1445--1456",
day = "5",
month = nov,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24707",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Nov 29 05:38:08 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 May 2014",
}
@Article{Cheng:2014:CTS,
author = "Ken-Fa Cheng and Min-Hsien Liu and Pang-Hsing Ho",
title = "Comparative theoretical synthesis of high-energy
density materials 2,4,6-trinitro-1,3,5-triazine",
journal = j-IJQC,
volume = "114",
number = "21",
pages = "1457--1465",
day = "5",
month = nov,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24714",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Nov 29 05:38:08 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 May 2014",
}
@Article{Kim:2014:DFM,
author = "Joonghan Kim and Jeongho Kim",
title = "Density functional and multiconfigurational ab initio
study of the ground and excited states of {Os$_2$}",
journal = j-IJQC,
volume = "114",
number = "21",
pages = "1466--1471",
day = "5",
month = nov,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24715",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Nov 29 05:38:08 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 May 2014",
}
@Article{Tasinato:2014:WSP,
author = "Nicola Tasinato",
title = "What are the spectroscopic properties of {HFC-32}?
{Answers} from {DFT}",
journal = j-IJQC,
volume = "114",
number = "21",
pages = "1472--1485",
day = "5",
month = nov,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24716",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Nov 29 05:38:08 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 May 2014",
}
@Article{Ishii:2014:BMM,
author = "Keisaku Ishii",
title = "Best molecular multiple quantum bit for the diatomic
molecular quantum computer using potassium nitride and
calcium nitride through vibrational progression",
journal = j-IJQC,
volume = "114",
number = "21",
pages = "1486--1494",
day = "5",
month = nov,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24736",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Nov 29 05:38:08 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Jul 2014",
}
@Article{Anonymous:2014:CIVt,
author = "Anonymous",
title = "Cover Image, Volume 114, Issue 22",
journal = j-IJQC,
volume = "114",
number = "22",
pages = "i--ii",
day = "15",
month = nov,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24797",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Nov 29 05:38:08 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 Oct 2014",
}
@Article{Anonymous:2014:CIIw,
author = "Anonymous",
title = "Cover Image: Inside Cover, Volume 114, Issue 22",
journal = j-IJQC,
volume = "114",
number = "22",
pages = "iii--iv",
day = "15",
month = nov,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24798",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Nov 29 05:38:08 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 Oct 2014",
}
@Article{Mostafanejad:2014:TRB,
author = "Mohammad Mostafanejad",
title = "Tutorial Reviews: Basics of the spin {Hamiltonian}
formalism",
journal = j-IJQC,
volume = "114",
number = "22",
pages = "1495--1512",
day = "15",
month = nov,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24721",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Nov 29 05:38:08 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Jun 2014",
}
@Article{Srivastava:2014:HOS,
author = "A. K. Srivastava and N. Misra",
title = "The highest oxidation state of {Au} revealed by
interactions with successive {Cl} ligands and
superhalogen properties of {AuCl$_n$} ($ n = $ 1--6)
species",
journal = j-IJQC,
volume = "114",
number = "22",
pages = "1513--1517",
day = "15",
month = nov,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24717",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Nov 29 05:38:08 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Jun 2014",
}
@Article{Kitamura:2014:DMT,
author = "H. Kitamura",
title = "Density-matrix theory of quantum dynamics under a
strong external field switched on nonadiabatically",
journal = j-IJQC,
volume = "114",
number = "22",
pages = "1518--1527",
day = "15",
month = nov,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24718",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Nov 29 05:38:08 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Jun 2014",
}
@Article{Trindade:2014:FGS,
author = "Marco A. S. Trindade",
title = "Factor groups, semidirect product and quantum
chemistry",
journal = j-IJQC,
volume = "114",
number = "22",
pages = "1528--1533",
day = "15",
month = nov,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24719",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Nov 29 05:38:08 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Jun 2014",
}
@Article{Rabone:2014:DII,
author = "Jeremy Rabone and Attila Kov{\'a}cs",
title = "A {DFT} investigation of the interactions of {Pd},
{Ag}, {Sn}, and {Cs} with silicon carbide",
journal = j-IJQC,
volume = "114",
number = "22",
pages = "1534--1545",
day = "15",
month = nov,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24720",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Nov 29 05:38:08 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Jun 2014",
}
@Article{Finzel:2014:ERD,
author = "Kati Finzel",
title = "{ELF} and its relatives --- a detailed study about the
robustness of the atomic shell structure in real
space",
journal = j-IJQC,
volume = "114",
number = "22",
pages = "1546--1558",
day = "15",
month = nov,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24724",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Nov 29 05:38:08 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Jun 2014",
}
@Article{Baishya:2014:CAA,
author = "Subhi Baishya and Ramesh C. Deka",
title = "Catalytic activities of {Au$_6$}, {Au$_6^-$}, and
{Au$_6^+$} clusters for {CO} oxidation: a density
functional study",
journal = j-IJQC,
volume = "114",
number = "22",
pages = "1559--1566",
day = "15",
month = nov,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24725",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Nov 29 05:38:08 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Jun 2014",
}
@Article{Anonymous:2014:CIVu,
author = "Anonymous",
title = "Cover Image, Volume 114, Issue 23",
journal = j-IJQC,
volume = "114",
number = "23",
pages = "i--ii",
day = "5",
month = dec,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24806",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Nov 29 05:38:08 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Oct 2014",
}
@Article{Anonymous:2014:CIIx,
author = "Anonymous",
title = "Cover Image: Inside Cover, Volume 114, Issue 23",
journal = j-IJQC,
volume = "114",
number = "23",
pages = "iii--iv",
day = "5",
month = dec,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24807",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Nov 29 05:38:08 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Oct 2014",
}
@Article{Ichikawa:2014:SSM,
author = "Kazuhide Ichikawa and Masahiro Fukuda and Akitomo
Tachibana",
title = "Study of simulation method of time evolution of atomic
and molecular systems by quantum electrodynamics",
journal = j-IJQC,
volume = "114",
number = "23",
pages = "1567--1580",
day = "5",
month = dec,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24726",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Nov 29 05:38:08 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 Jun 2014",
}
@Article{Garcia:2014:SBO,
author = "Victor Garc{\'\i}a and David Zorrilla and Manuel
Fern{\'a}ndez",
title = "Simplified box orbitals: a spatially restricted
alternative to the {Slater}-type orbitals",
journal = j-IJQC,
volume = "114",
number = "23",
pages = "1581--1593",
day = "5",
month = dec,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24727",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Nov 29 05:38:08 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 Jun 2014",
}
@Article{Zhang:2014:TSR,
author = "Xiang Zhang",
title = "Theoretical study on {S$_H$2} reaction of methyl
radical with three-membered ring",
journal = j-IJQC,
volume = "114",
number = "23",
pages = "1594--1601",
day = "5",
month = dec,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24730",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Nov 29 05:38:08 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Jul 2014",
}
@Article{Wei:2014:AWB,
author = "Gao-Feng Wei and Wen-Li Chen",
title = "Arbitrary $l$-wave bound states of the
{Schr{\"o}dinger} equation for the hyperbolical
molecular potential",
journal = j-IJQC,
volume = "114",
number = "23",
pages = "1602--1606",
day = "5",
month = dec,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24731",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Nov 29 05:38:08 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Jul 2014",
}
@Article{Lyakh:2014:SAT,
author = "Dmitry I. Lyakh",
title = "Scale-adaptive tensor algebra for local many-body
methods of electronic structure theory",
journal = j-IJQC,
volume = "114",
number = "23",
pages = "1607--1618",
day = "5",
month = dec,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24732",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Nov 29 05:38:08 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 Jul 2014",
}
@Article{Rani:2014:FPS,
author = "Babita Rani and Keya Dharamvir",
title = "A first principle study of adsorption of two proximate
nitrogen atoms on graphene",
journal = j-IJQC,
volume = "114",
number = "23",
pages = "1619--1629",
day = "5",
month = dec,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24741",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Nov 29 05:38:08 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 Jul 2014",
}
@Article{Dupont:2014:IMC,
author = "C{\'e}line Dupont and Xiaowen Wan and Mikhail Petukhov
and Peter Kr{\"u}ger",
title = "Interaction of {Mo(CO)$_6$} and its derivative
fragments with the {Cu(001)} surface: Influence on the
decomposition process",
journal = j-IJQC,
volume = "114",
number = "23",
pages = "1630--1635",
day = "5",
month = dec,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24744",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Nov 29 05:38:08 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Jul 2014",
}
@Article{Anonymous:2014:CIVv,
author = "Anonymous",
title = "Cover Image, Volume 114, Issue 24",
journal = j-IJQC,
volume = "114",
number = "24",
pages = "i--ii",
day = "15",
month = dec,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24809",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Nov 29 05:38:09 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 Oct 2014",
}
@Article{Anonymous:2014:CIIy,
author = "Anonymous",
title = "Cover Image: Inside Cover, Volume 114, Issue 24",
journal = j-IJQC,
volume = "114",
number = "24",
pages = "iii--iv",
day = "15",
month = dec,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24810",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Nov 29 05:38:09 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 Oct 2014",
}
@Article{Bhattacharjee:2014:DSR,
author = "Kanika Bhattacharjee and Pradeep Kumar Shukla",
title = "A {DFT} study of reactions of methyldiazonium ion with
{DNA\slash RNA} nucleosides: Investigating effect of
sugar moiety on methylation pattern of bases",
journal = j-IJQC,
volume = "114",
number = "24",
pages = "1637--1644",
day = "15",
month = dec,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24733",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Nov 29 05:38:09 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Jul 2014",
}
@Article{Baer:2014:TDM,
author = "Michael Baer",
title = "Time-dependent molecular fields created by the
interaction of an external electromagnetic field with a
molecular system",
journal = j-IJQC,
volume = "114",
number = "24",
pages = "1645--1659",
day = "15",
month = dec,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24734",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Nov 29 05:38:09 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Jul 2014",
}
@Article{Ganesan:2014:IDO,
author = "Timothy Ganesan",
title = "Investigation of dephasing in an open quantum system
under chaotic influence via a fractional {Kohn--Sham}
scheme",
journal = j-IJQC,
volume = "114",
number = "24",
pages = "1660--1669",
day = "15",
month = dec,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24735",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Nov 29 05:38:09 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Jul 2014",
}
@Article{Carmona:2014:ERL,
author = "Angeles Carmona and Andres M. Encinas and Margarida
Mitjana",
title = "Effective resistances for ladder-like chains",
journal = j-IJQC,
volume = "114",
number = "24",
pages = "1670--1677",
day = "15",
month = dec,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24740",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Nov 29 05:38:09 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 Jul 2014",
}
@Article{Lewis:2014:OER,
author = "Kristen Lewis and Kari Copeland and Glake Hill",
title = "One-electron redox properties of {DNA} nucleobases and
common tautomers",
journal = j-IJQC,
volume = "114",
number = "24",
pages = "1678--1684",
day = "15",
month = dec,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24745",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Nov 29 05:38:09 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Aug 2014",
}
@Article{Li:2014:TIA,
author = "Qiang Li and Sheng-Xian Xu and Jing-Lan Wang and
Hong-Ying Xia and Feng Zhao and Yi-Bo Wang",
title = "Theoretical insights into the absorption and emission
properties of blue luminescent copper({I}) complexes
based on the pyrazolyl--pyridine ligands",
journal = j-IJQC,
volume = "114",
number = "24",
pages = "1685--1691",
day = "15",
month = dec,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24746",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Nov 29 05:38:09 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Aug 2014",
}
@Article{Gao:2014:EBN,
author = "Ying Gao and Heng-Qing Wu and Rong-Lin Zhong and
Hong-Liang Xu and Shi-Ling Sun and Liang Zhao and
Zhong-Min Su",
title = "The effect of boron nitride nanotubes size on the
{HArF} interaction by {NBO} and {AIM} analysis",
journal = j-IJQC,
volume = "114",
number = "24",
pages = "1692--1696",
day = "15",
month = dec,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24749",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Nov 29 05:38:09 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Aug 2014",
}
@Article{Figueredo:2014:QTP,
author = "Fernando A. Figueredo and Julio R. Maza and Steven R.
Kirk and Samantha Jenkins",
title = "Quantum topology phase diagrams for the cis- and
trans-isomers of the cyclic contryphan-{Sm} peptide",
journal = j-IJQC,
volume = "114",
number = "24",
pages = "1697--1706",
day = "15",
month = dec,
year = "2014",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24784",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Nov 29 05:38:09 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Sep 2014",
}
@Article{Anonymous:2015:IIa,
author = "Anonymous",
title = "Issue information",
journal = j-IJQC,
volume = "115",
number = "1",
pages = "i--v",
day = "5",
month = jan,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24760",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Nov 29 05:38:09 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 Nov 2014",
}
@Article{Zhang:2015:CIH,
author = "Honghong Zhang and Xue Zhao and Dezhan Chen",
title = "A computational investigation of the hydrogenation of
imines catalyzed by rhodium thiolate complexes",
journal = j-IJQC,
volume = "115",
number = "1",
pages = "1--5",
day = "5",
month = jan,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24751",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Nov 29 05:38:09 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Aug 2014",
}
@Article{Niu:2015:GPA,
author = "Wenxia Niu and Hong Zhang and Peng Li and Tao Gao",
title = "Gas-phase ammonia activation by {Th}, {Th$^+$}, and
{Th$^{2+}$}: Reaction mechanisms, bonding analysis, and
rate constant calculations",
journal = j-IJQC,
volume = "115",
number = "1",
pages = "6--18",
day = "5",
month = jan,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24753",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Nov 29 05:38:09 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Sep 2014",
}
@Article{Lopez-Duran:2015:PES,
author = "David L{\'o}pez-Dur{\'a}n and N{\'e}stor Aguirre and
Gerardo Delgado-Barrio and Pablo Villarreal and Franco
Gianturco and Mar{\'\i}a de Lara-Castells",
title = "Potential energy surface and bound states of the
{(X$^4\Sigma$)KRb-K} complex",
journal = j-IJQC,
volume = "115",
number = "1",
pages = "19--27",
day = "5",
month = jan,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24759",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Nov 29 05:38:09 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Sep 2014",
}
@Article{Scheiner:2015:IBC,
author = "Steve Scheiner",
title = "The interplay between charge transfer,
rehybridization, and atomic charges in the internal
geometry of subunits in noncovalent interactions",
journal = j-IJQC,
volume = "115",
number = "1",
pages = "28--33",
day = "5",
month = jan,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24789",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Nov 29 05:38:09 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Sep 2014",
}
@Article{Dang:2015:DCP,
author = "Adamou Koko Dang and Conrad Bertrand Tabi and Henri
Paul Ekobena Fouda and Timoleon Crepin Kofan{\'e}",
title = "Discrete charge patterns in a {Holstein--SSH DNA}
lattice",
journal = j-IJQC,
volume = "115",
number = "1",
pages = "34--41",
day = "5",
month = jan,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24790",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Nov 29 05:38:09 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Sep 2014",
}
@Article{Tyminska:2015:MCB,
author = "Nina Tymi{\'n}ska and Marta W{\l}och and A. Timothy
Royappa",
title = "Mind the correct basis set: a case study for
predicting gas phase acidities of small compounds using
calculations from first principles",
journal = j-IJQC,
volume = "115",
number = "1",
pages = "42--49",
day = "5",
month = jan,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24792",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Nov 29 05:38:09 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Sep 2014",
}
@Article{Luo:2015:SEP,
author = "Chang-Geng Luo and Chao-Zheng He and Hua-Yang Li and
Gen-Quan Li and Shuai Zhang and Xu-Yan Liu",
title = "Structures and electronic properties of the small
rubidium-doped silicon {RbSi$_n$} ($ n = $ 1--12)
clusters",
journal = j-IJQC,
volume = "115",
number = "1",
pages = "50--58",
day = "5",
month = jan,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24796",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Nov 29 05:38:09 MST 2014",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 Sep 2014",
}
@Article{Anonymous:2015:CIVa,
author = "Anonymous",
title = "Cover Image, Volume 115, Issue 2",
journal = j-IJQC,
volume = "115",
number = "2",
pages = "i--ii",
day = "15",
month = jan,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24846",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Mar 6 16:22:54 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Dec 2014",
}
@Article{Anonymous:2015:CIIa,
author = "Anonymous",
title = "Cover Image: Inside Cover, Volume 115, Issue 2",
journal = j-IJQC,
volume = "115",
number = "2",
pages = "iii--iv",
day = "15",
month = jan,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24847",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Mar 6 16:22:54 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Dec 2014",
}
@Article{Anonymous:2015:IIb,
author = "Anonymous",
title = "Issue information",
journal = j-IJQC,
volume = "115",
number = "2",
pages = "v--viii",
day = "15",
month = jan,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24761",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Mar 6 16:22:54 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Dec 2014",
}
@Article{Sun:2015:TMS,
author = "Chuanzhi Sun and Mingshu Liu and Haitao Sun and Fang
Hang and Nan Sun and Dezhan Chen",
title = "Theoretical mechanism for selective catalysis of
ruthenium complex catalyzed hydroboration of terminal
alkynes to {Z}-vinylboronates",
journal = j-IJQC,
volume = "115",
number = "2",
pages = "59--67",
day = "15",
month = jan,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24791",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Mar 6 16:22:54 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Sep 2014",
}
@Article{Cheng:2015:TSD,
author = "Li Ping Cheng and Jing Li Wang and Ying Xin Sun",
title = "Theoretical study of the decomposition mechanism of a
series of group {III} triazides {X(N$_3$)$_3$ (X = B,
Al, Ga)}",
journal = j-IJQC,
volume = "115",
number = "2",
pages = "68--76",
day = "15",
month = jan,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24793",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Mar 6 16:22:54 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 Sep 2014",
}
@Article{Arruda:2015:MAB,
author = "Priscilla Mendes Arruda and Ant{\^o}nio Canal Neto and
Mauro Cesar Martins Campos and Henrique Raulino Coelho
da Cruz and F{\'a}bio Alves dos Santos",
title = "Molecule-adapted basis sets optimized with a quantum
{Monte Carlo} method",
journal = j-IJQC,
volume = "115",
number = "2",
pages = "77--83",
day = "15",
month = jan,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24752",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Mar 6 16:22:54 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Aug 2014",
}
@Article{Tan:2015:PCD,
author = "Bisheng Tan and Ming Huang and Xinping Long and
Jinshan Li and Xiaodong Yuan and Ruijuan Xu",
title = "From planes to cluster: the design of polynitrogen
molecules",
journal = j-IJQC,
volume = "115",
number = "2",
pages = "84--89",
day = "15",
month = jan,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24799",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Mar 6 16:22:54 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Oct 2014",
}
@Article{Weymuth:2015:SDT,
author = "Thomas Weymuth and Markus Reiher",
title = "Systematic dependence of transition-metal coordination
energies on density-functional parametrizations",
journal = j-IJQC,
volume = "115",
number = "2",
pages = "90--98",
day = "15",
month = jan,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24800",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Mar 6 16:22:54 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 Oct 2014",
}
@Article{Tian:2015:CBH,
author = "WenKai Tian and QingZhong Li",
title = "Competition between halogen bond and hydrogen bond in
complexes of superalkali {Li$_3$S} and halogenated
acetylene {XCCH (X = F, Cl, Br, and I)}",
journal = j-IJQC,
volume = "115",
number = "2",
pages = "99--105",
day = "15",
month = jan,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24802",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Mar 6 16:22:54 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 Oct 2014",
}
@Article{Anonymous:2015:CIVb,
author = "Anonymous",
title = "Cover Image, Volume 115, Issue 3",
journal = j-IJQC,
volume = "115",
number = "3",
pages = "i--ii",
day = "5",
month = feb,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24850",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Mar 6 16:22:57 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 Dec 2014",
}
@Article{Anonymous:2015:CIIb,
author = "Anonymous",
title = "Cover Image: Inside Cover, Volume 115, Issue 3",
journal = j-IJQC,
volume = "115",
number = "3",
pages = "iii--iv",
day = "5",
month = feb,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24851",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Mar 6 16:22:57 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 Dec 2014",
}
@Article{Anonymous:2015:IIc,
author = "Anonymous",
title = "Issue information",
journal = j-IJQC,
volume = "115",
number = "3",
pages = "v--viii",
day = "5",
month = feb,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24762",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Mar 6 16:22:57 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 Dec 2014",
}
@Article{Deglmann:2015:RAQ,
author = "Peter Deglmann and Ansgar Sch{\"a}fer and Christian
Lennartz",
title = "Review: Application of quantum calculations in the
chemical industry --- an overview",
journal = j-IJQC,
volume = "115",
number = "3",
pages = "107--136",
day = "5",
month = feb,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24811",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Mar 6 16:22:57 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 Nov 2014",
}
@Article{Putz:2015:PBG,
author = "Mihai V. Putz and Ottorino Ori",
title = "Predicting bondons by {Goldstone} mechanism with
chemical topological indices",
journal = j-IJQC,
volume = "115",
number = "3",
pages = "137--143",
day = "5",
month = feb,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24794",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Mar 6 16:22:57 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Oct 2014",
}
@Article{Khatua:2015:RDC,
author = "Munmun Khatua and Utpal Sarkar and Pratim Kumar
Chattaraj",
title = "Reactivity dynamics of a confined molecule in presence
of an external magnetic field",
journal = j-IJQC,
volume = "115",
number = "3",
pages = "144--157",
day = "5",
month = feb,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24801",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Mar 6 16:22:57 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "9 Oct 2014",
}
@Article{Pena:2015:BSS,
author = "Jos{\'e} Juan Pe{\~n}a and Jes{\'u}s
Garc{\'\i}a-Mart{\'\i}nez and Jesus Garc{\'\i}a-Ravelo
and Jesus Morales",
title = "Bound state solutions of {$D$}-dimensional
{Schr{\"o}dinger} equation with exponential-type
potentials",
journal = j-IJQC,
volume = "115",
number = "3",
pages = "158--164",
day = "5",
month = feb,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24803",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Mar 6 16:22:57 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Oct 2014",
}
@Article{Mohajeri:2015:INI,
author = "Afshan Mohajeri and Nafiseh Bitaab",
title = "Investigating the nature of intermolecular and
intramolecular bonds in noble gas containing
molecules",
journal = j-IJQC,
volume = "115",
number = "3",
pages = "165--171",
day = "5",
month = feb,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24804",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Mar 6 16:22:57 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Oct 2014",
}
@Article{Habli:2015:ICE,
author = "H{\'e}la Habli and Leila Mejrissi and Noureddine
Issaoui and Saud Jamil Yaghmour and Brahim Oujia and
Florent Xavier Gad{\'e}a",
title = "Ab initio calculation of the electronic structure of
the strontium hydride ion {(SrH$^+$)}",
journal = j-IJQC,
volume = "115",
number = "3",
pages = "172--186",
day = "5",
month = feb,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24813",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Mar 6 16:22:57 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Nov 2014",
}
@Article{Sathya:2015:SBV,
author = "Rajendran Sathya and Subbiah Thamotharan",
title = "In silico based virtual screening and mixed mode
{QM\slash MM} calculation identifies caffeine scaffold
for designing potential inhibitors for tyrosyl {tRNA}
synthetase of \bioname{Mycobacterium tuberculosis}",
journal = j-IJQC,
volume = "115",
number = "3",
pages = "187--195",
day = "5",
month = feb,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24814",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Mar 6 16:22:57 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 Nov 2014",
}
@Article{Anonymous:2015:CIVc,
author = "Anonymous",
title = "Cover Image, Volume 115, Issue 4",
journal = j-IJQC,
volume = "115",
number = "4",
pages = "i--ii",
day = "15",
month = feb,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24857",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Mar 6 16:22:59 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Jan 2015",
}
@Article{Anonymous:2015:CIIc,
author = "Anonymous",
title = "Cover Image: Inside Cover, Volume 115, Issue 4",
journal = j-IJQC,
volume = "115",
number = "4",
pages = "iii--iv",
day = "15",
month = feb,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24858",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Mar 6 16:22:59 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Jan 2015",
}
@Article{Anonymous:2015:IId,
author = "Anonymous",
title = "Issue information",
journal = j-IJQC,
volume = "115",
number = "4",
pages = "v--viii",
day = "15",
month = feb,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24763",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Mar 6 16:22:59 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Jan 2015",
}
@Article{Mulugeta:2015:SES,
author = "Yonas Mulugeta and Hagos Woldeghebriel",
title = "Size effect on the structural and electronic
properties of lead telluride clusters",
journal = j-IJQC,
volume = "115",
number = "4",
pages = "197--207",
day = "15",
month = feb,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24817",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Mar 6 16:22:59 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Nov 2014",
}
@Article{Wang:2015:QTP,
author = "Lifei Wang and Qin Zhang and Feng Xu and Xiao-Dong Cui
and Yujun Zheng",
title = "Quantum tunneling process for double well potential",
journal = j-IJQC,
volume = "115",
number = "4",
pages = "208--215",
day = "15",
month = feb,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24818",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Mar 6 16:22:59 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Nov 2014",
}
@Article{Liao:2015:TSS,
author = "Rongbao Liao and Lanlan Chai and Yun Zhu",
title = "A theoretical study on the stability difference of the
borane {BnHn2}- and carborane {C$_2$B$_{n - 2}$H$_n$}
($ 5 \leq n \leq 7$) clusters",
journal = j-IJQC,
volume = "115",
number = "4",
pages = "216--223",
day = "15",
month = feb,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24834",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Mar 6 16:22:59 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 Nov 2014",
}
@Article{Musavi:2015:RTN,
author = "Seyed Majid Musavi and Javad Amani and Parva Noruzi",
title = "Reaching for two new stable ambiphilic
quinoline-derived {$N$}-heterocyclic carbenes at {DFT}
level",
journal = j-IJQC,
volume = "115",
number = "4",
pages = "224--230",
day = "15",
month = feb,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24835",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Mar 6 16:22:59 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 Nov 2014",
}
@Article{Zhang:2015:QDR,
author = "Jing Zhang and Shoubao Gao and Yuzhi Song and Qingtian
Meng",
title = "The quantum dynamics of the reactions {N + H$_2$ (HD,
D$_2$)} and their vibrational excitation effect",
journal = j-IJQC,
volume = "115",
number = "4",
pages = "231--238",
day = "15",
month = feb,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24838",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Mar 6 16:22:59 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 Nov 2014",
}
@Article{Pomogaev:2015:SEP,
author = "Vladimir A. Pomogaev and Pavel V. Avramov and Alex A.
Kuzubov and Victor Ya. Artyukhov",
title = "Structure and electronic properties of hollow-caged
{C$_{60}$} fullerene-derived {(MN$_4$)$_n$C$_{6(10 -
n)}$ (M = Zn, Mg, Fe, $ n = 1$--$6$)} complexes",
journal = j-IJQC,
volume = "115",
number = "4",
pages = "239--244",
day = "15",
month = feb,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24840",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Mar 6 16:22:59 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 Nov 2014",
}
@Article{Anonymous:2015:CIVd,
author = "Anonymous",
title = "Cover Image, Volume 115, Issue 5",
journal = j-IJQC,
volume = "115",
number = "5",
pages = "i--ii",
day = "5",
month = mar,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24864",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Mar 6 16:23:02 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Jan 2015",
}
@Article{Anonymous:2015:CIId,
author = "Anonymous",
title = "Cover Image: Inside Cover, Volume 115, Issue 5",
journal = j-IJQC,
volume = "115",
number = "5",
pages = "iii--iv",
day = "5",
month = mar,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24865",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Mar 6 16:23:02 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Jan 2015",
}
@Article{Anonymous:2015:IIe,
author = "Anonymous",
title = "Issue information",
journal = j-IJQC,
volume = "115",
number = "5",
pages = "v--ix",
day = "5",
month = mar,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24764",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Mar 6 16:23:02 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Jan 2015",
}
@Article{Nakai:2015:SIA,
author = "Hiromi Nakai and Takao Tsuneda",
title = "Special Issue Article: Preface",
journal = j-IJQC,
volume = "115",
number = "5",
pages = "245--246",
day = "5",
month = mar,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24863",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Mar 6 16:23:02 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Jan 2015",
}
@Article{Kawai:2015:PRC,
author = "Shinnosuke Kawai",
title = "Perspectives: Reaction coordinates for elucidating
reaction dynamics with anharmonic couplings",
journal = j-IJQC,
volume = "115",
number = "5",
pages = "247--252",
day = "5",
month = mar,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24754",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Mar 6 16:23:02 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Aug 2014",
}
@Article{Seino:2015:PLS,
author = "Junji Seino and Hiromi Nakai",
title = "Perspectives: Large-scale two-component relativistic
quantum-chemical theory: Combination of the
infinite-order {Douglas--Kroll--Hess} method with the
local unitary transformation scheme and the
divide-and-conquer method",
journal = j-IJQC,
volume = "115",
number = "5",
pages = "253--257",
day = "5",
month = mar,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24758",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Mar 6 16:23:02 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Sep 2014",
}
@Article{Maeda:2015:RIR,
author = "Satoshi Maeda and Yu Harabuchi and Yuriko Ono and
Tetsuya Taketsugu and Keiji Morokuma",
title = "Reviews: Intrinsic reaction coordinate: Calculation,
bifurcation, and automated search",
journal = j-IJQC,
volume = "115",
number = "5",
pages = "258--269",
day = "5",
month = mar,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24757",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Mar 6 16:23:02 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Sep 2014",
}
@Article{Tsuneda:2015:RCR,
author = "Takao Tsuneda",
title = "Reviews: Chemical reaction analyses based on orbitals
and orbital energies",
journal = j-IJQC,
volume = "115",
number = "5",
pages = "270--282",
day = "5",
month = mar,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24805",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Mar 6 16:23:02 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Oct 2014",
}
@Article{Yanai:2015:RDM,
author = "Takeshi Yanai and Yuki Kurashige and Wataru Mizukami
and Jakub Chalupsk{\'y} and Tran Nguyen Lan and Masaaki
Saitow",
title = "Reviews: Density matrix renormalization group for ab
initio calculations and associated dynamic correlation
methods: a review of theory and applications",
journal = j-IJQC,
volume = "115",
number = "5",
pages = "283--299",
day = "5",
month = mar,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24808",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Mar 6 16:23:02 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Oct 2014",
}
@Article{Shigeta:2015:RQC,
author = "Yasuteru Shigeta and Ryuhei Harada and Megumi Kayanuma
and Mitsuo Shoji",
title = "Reviews: Quantal cumulant dynamics for real-time
simulations of quantum many-body systems",
journal = j-IJQC,
volume = "115",
number = "5",
pages = "300--308",
day = "5",
month = mar,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24820",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Mar 6 16:23:02 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 Nov 2014",
}
@Article{Ikabata:2015:TRL,
author = "Yasuhiro Ikabata and Hiromi Nakai",
title = "Tutorial Review: Local response dispersion method: a
density-dependent dispersion correction for density
functional theory",
journal = j-IJQC,
volume = "115",
number = "5",
pages = "309--324",
day = "5",
month = mar,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24786",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Mar 6 16:23:02 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Sep 2014",
}
@Article{Miyashita:2015:SNU,
author = "Naoyuki Miyashita and Suyong Re and Yuji Sugita",
title = "Software News and Updates: {REIN}: {Replica-exchange
INterface} for simulating protein dynamics and
function",
journal = j-IJQC,
volume = "115",
number = "5",
pages = "325--332",
day = "5",
month = mar,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24785",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Mar 6 16:23:02 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Sep 2014",
}
@Article{Ohnishi:2015:SNU,
author = "Yu-ya Ohnishi and Kazuya Ishimura and Seiichiro
Ten-no",
title = "Software News and Updates: Massively parallel
{MP2-F12} calculations on the {K} computer",
journal = j-IJQC,
volume = "115",
number = "5",
pages = "333--341",
day = "5",
month = mar,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24819",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Mar 6 16:23:02 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Nov 2014",
}
@Article{Yoshii:2015:SNU,
author = "Noriyuki Yoshii and Yoshimichi Andoh and Kazushi
Fujimoto and Hidekazu Kojima and Atsushi Yamada and
Susumu Okazaki",
title = "Software News and Updates: {MODYLAS}: a highly
parallelized general-purpose molecular dynamics
simulation program",
journal = j-IJQC,
volume = "115",
number = "5",
pages = "342--348",
day = "5",
month = mar,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24841",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Mar 6 16:23:02 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Dec 2014",
}
@Article{Nakajima:2015:SNU,
author = "Takahito Nakajima and Michio Katouda and Muneaki
Kamiya and Yutaka Nakatsuka",
title = "Software News and Updates: {NTChem}: a
high-performance software package for quantum molecular
simulation",
journal = j-IJQC,
volume = "115",
number = "5",
pages = "349--359",
day = "5",
month = mar,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24860",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Mar 6 16:23:02 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Dec 2014",
}
@Article{Anonymous:2015:CIVe,
author = "Anonymous",
title = "Cover Image, Volume 115, Issue 6",
journal = j-IJQC,
volume = "115",
number = "6",
pages = "i--ii",
day = "15",
month = mar,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24874",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Mar 6 16:23:05 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Jan 2015",
}
@Article{Anonymous:2015:CIIe,
author = "Anonymous",
title = "Cover Image: Inside Cover, Volume 115, Issue 6",
journal = j-IJQC,
volume = "115",
number = "6",
pages = "iii--iv",
day = "15",
month = mar,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24875",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Mar 6 16:23:05 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Jan 2015",
}
@Article{Anonymous:2015:IIf,
author = "Anonymous",
title = "Issue information",
journal = j-IJQC,
volume = "115",
number = "6",
pages = "v--viii",
day = "15",
month = mar,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24765",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Mar 6 16:23:05 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Jan 2015",
}
@Article{Lu:2015:TIP,
author = "Nan Lu and Huatian Wang",
title = "A theoretical investigation on palladium-catalyzed
one-pot coupling of aryl iodides, alkynes, and amines
through {C N} bond cleavage for the synthesis of indole
derivatives",
journal = j-IJQC,
volume = "115",
number = "6",
pages = "361--368",
day = "15",
month = mar,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24842",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Mar 6 16:23:05 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Dec 2014",
}
@Article{Daud:2015:QCE,
author = "Mohammad Noh Daud and Huizhong Lu and Szczepan
Chelkowski and Andre D. Bandrauk",
title = "Quantum control of electron-proton symmetry breaking
in dissociative ionization of {H$_2$} by intense laser
pulses",
journal = j-IJQC,
volume = "115",
number = "6",
pages = "369--380",
day = "15",
month = mar,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24845",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Mar 6 16:23:05 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Dec 2014",
}
@Article{Khavani:2015:CSS,
author = "Mohammad Khavani and Mohammad Izadyar",
title = "A comprehensive study of the solvent effects on the
cycloaddition reaction of diethyl azodicarboxylate and
ethyl vinyl ether: Efficient implementation of {QM} and
{TD-DFT} study",
journal = j-IJQC,
volume = "115",
number = "6",
pages = "381--388",
day = "15",
month = mar,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24853",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Mar 6 16:23:05 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Dec 2014",
}
@Article{Vega-Hissi:2015:MII,
author = "Esteban Gabriel Vega-Hissi and Rodrigo Tosso and
Ricardo Daniel Enriz and Lucas Joel Gutierrez",
title = "Molecular insight into the interaction mechanisms of
amino-{2H}-imidazole derivatives with {BACE1} protease:
A {QM\slash MM} and {QTAIM} study",
journal = j-IJQC,
volume = "115",
number = "6",
pages = "389--397",
day = "15",
month = mar,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24854",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Mar 6 16:23:05 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Dec 2014",
}
@Article{Tian:2015:DFS,
author = "Changke Tian and Aiping Fu and Chengyan Zhao and
Hongliang Li and Zonghua Wang and Yunbo Duan",
title = "Density functional study of organocatalytic
{Mannich}-type reactions: Insight into reverse
diastereoselectivities arising from catalysts with
different scaffolds",
journal = j-IJQC,
volume = "115",
number = "6",
pages = "398--405",
day = "15",
month = mar,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24859",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Mar 6 16:23:05 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Jan 2015",
}
@Article{Kong:2015:EPM,
author = "Long-Juan Kong and Guang-Hua Liu and Yu Zhang and Ling
Qiang",
title = "Electronic properties and $ 1 / 3 $ magnetization
plateau of the {$ S = 1 / 2 $} magnetism {Cu$_3$
(P$_2$O$_6$OH)$_2$}",
journal = j-IJQC,
volume = "115",
number = "6",
pages = "406--412",
day = "15",
month = mar,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24861",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Mar 6 16:23:05 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 Dec 2014",
}
@Article{Anonymous:2015:CIVf,
author = "Anonymous",
title = "Cover Image, Volume 115, Issue 7",
journal = j-IJQC,
volume = "115",
number = "7",
pages = "i--ii",
day = "5",
month = apr,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24884",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Mar 6 16:23:07 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Feb 2015",
}
@Article{Anonymous:2015:IIg,
author = "Anonymous",
title = "Issue information",
journal = j-IJQC,
volume = "115",
number = "7",
pages = "iii--vi",
day = "5",
month = apr,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24766",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Mar 6 16:23:07 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Feb 2015",
}
@Article{Pathak:2015:SHP,
author = "Arup Kumar Pathak",
title = "Stepwise hydration of phosphate anion: a microscopic
theory connecting domain of instability and stability",
journal = j-IJQC,
volume = "115",
number = "7",
pages = "413--418",
day = "5",
month = apr,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24816",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Mar 6 16:23:07 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Nov 2014",
}
@Article{Chou:2015:TDR,
author = "Chia-Chun Chou",
title = "Two-dimensional reactive scattering with transmitted
quantum trajectories",
journal = j-IJQC,
volume = "115",
number = "7",
pages = "419--425",
day = "5",
month = apr,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24828",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Mar 6 16:23:07 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 Nov 2014",
}
@Article{Goswami:2015:UBP,
author = "Tamal Goswami and Satadal Paul and Subhajit Mandal and
Anirban Misra and Anakuthil Anoop and Pratim K.
Chattaraj",
title = "Unique bonding pattern and resulting bond stretch
isomerism in {Be$_3^{2-}$}",
journal = j-IJQC,
volume = "115",
number = "7",
pages = "426--433",
day = "5",
month = apr,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24866",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Mar 6 16:23:07 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Jan 2015",
}
@Article{Jiao:2015:ALC,
author = "Li Guang Jiao and Yew Kam Ho",
title = "Application of {L{\"o}wdin}'s canonical
orthogonalization method to the {Slater}-type orbital
configuration-interaction basis set",
journal = j-IJQC,
volume = "115",
number = "7",
pages = "434--441",
day = "5",
month = apr,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24867",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Mar 6 16:23:07 MST 2015",
bibsource = "https://www.math.utah.edu/pub/bibnet/authors/l/lowdin-per-olov.bib;
https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 Jan 2015",
}
@Article{Casanova:2015:TIP,
author = "David Casanova",
title = "Theoretical investigations of the perylene electronic
structure: Monomer, dimers, and excimers",
journal = j-IJQC,
volume = "115",
number = "7",
pages = "442--452",
day = "5",
month = apr,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24869",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Mar 6 16:23:07 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 Jan 2015",
}
@Article{Varadwaj:2015:FTH,
author = "Arpita Varadwaj and Pradeep R. Varadwaj and Bih-Yaw
Jin",
title = "Fluorines in tetrafluoromethane as halogen bond
donors: Revisiting address the nature of the fluorine's
$ \sigma_{\rm hole} $",
journal = j-IJQC,
volume = "115",
number = "7",
pages = "453--470",
day = "5",
month = apr,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24877",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Mar 6 16:23:07 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Feb 2015",
}
@Article{Anonymous:2015:CIVg,
author = "Anonymous",
title = "Cover Image, Volume 115, Issue 8",
journal = j-IJQC,
volume = "115",
number = "8",
pages = "i--ii",
day = "15",
month = apr,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24885",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Mar 6 16:23:10 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Mar 2015",
}
@Article{Anonymous:2015:IIh,
author = "Anonymous",
title = "Issue information",
journal = j-IJQC,
volume = "115",
number = "8",
pages = "iii--vi",
day = "15",
month = apr,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24767",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Mar 6 16:23:10 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Mar 2015",
}
@Article{Nurazar:2015:SCD,
author = "Roghaye Nurazar and Zahra Fallah Ebrahimi and Mehdi D.
Esrafili and Esmail Vessally",
title = "Sensing and catalytic decomposition of hydrogen
peroxide by silicon carbide nanotubes: a {DFT} study",
journal = j-IJQC,
volume = "115",
number = "8",
pages = "471--476",
day = "15",
month = apr,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24870",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Mar 6 16:23:10 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 Feb 2015",
}
@Article{Markova:2015:HSM,
author = "Nadezhda Markova and Ljupco Pejov and Venelin Enchev",
title = "A {Hybrid} statistical mechanics --- quantum chemical
model for proton transfer in $5$-azauracil and
$6$-azauracil in water solution",
journal = j-IJQC,
volume = "115",
number = "8",
pages = "477--485",
day = "15",
month = apr,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24871",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Mar 6 16:23:10 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Jan 2015",
}
@Article{Suwannakham:2015:PDT,
author = "Parichart Suwannakham and Sermsiri Chaiwongwattana and
Kritsana Sagarik",
title = "Proton dissociation and transfer in hydrated
phosphoric acid clusters",
journal = j-IJQC,
volume = "115",
number = "8",
pages = "486--501",
day = "15",
month = apr,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24873",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Mar 6 16:23:10 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Feb 2015",
}
@Article{Lu:2015:CBI,
author = "Lilin Lu",
title = "Can {B3LYP} be improved by optimization of the
proportions of exchange and correlation functionals?",
journal = j-IJQC,
volume = "115",
number = "8",
pages = "502--509",
day = "15",
month = apr,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24876",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Mar 6 16:23:10 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 Feb 2015",
}
@Article{Islampour:2015:EST,
author = "Reza Islampour and Mahsasadat Miralinaghi",
title = "An extensive study of transformation of the diatomics
{Hamiltonian} operator from laboratory- to body-fixed
frame",
journal = j-IJQC,
volume = "115",
number = "8",
pages = "510--522",
day = "15",
month = apr,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24881",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Mar 6 16:23:10 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 Feb 2015",
}
@Article{Aguilera-Granja:2015:SMV,
author = "Faustino Aguilera-Granja and Jes{\'u}s Carrete and
Andr{\'e}s Vega and Luis J. Gallego",
title = "Structural, magnetic, and vibrational properties of
stoichiometric clusters of {CrN}",
journal = j-IJQC,
volume = "115",
number = "8",
pages = "523--528",
day = "15",
month = apr,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24883",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Mar 6 16:23:10 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 Feb 2015",
}
@Article{Aydogdu:2015:BSS,
author = "Oktay Aydo{\u{g}}du and Hilmi Yanar",
title = "Bound and scattering states for a hyperbolic-type
potential in view of a new developed approximation",
journal = j-IJQC,
volume = "115",
number = "8",
pages = "529--534",
day = "15",
month = apr,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24886",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Mar 6 16:23:10 MST 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 Feb 2015",
}
@Article{Anonymous:2015:CIVh,
author = "Anonymous",
title = "Cover Image, Volume 115, Issue 9",
journal = j-IJQC,
volume = "115",
number = "9",
pages = "i--ii",
day = "5",
month = may,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24906",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Apr 9 06:28:29 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Mar 2015",
}
@Article{Anonymous:2015:CIVi,
author = "Anonymous",
title = "Cover Image, Volume 115, Issue 9",
journal = j-IJQC,
volume = "115",
number = "9",
pages = "iii--iv",
day = "5",
month = may,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24907",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Apr 9 06:28:29 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Mar 2015",
}
@Article{Anonymous:2015:IIi,
author = "Anonymous",
title = "Issue information",
journal = j-IJQC,
volume = "115",
number = "9",
pages = "v--viii",
day = "5",
month = may,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24768",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Apr 9 06:28:29 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Mar 2015",
}
@Article{Zeng:2015:PPG,
author = "Tao Zeng and Hui Li and Pierre-Nicholas Roy",
title = "Perspectives: Potential generation and path-integral
{Monte Carlo} in study of microscopic superfluidity",
journal = j-IJQC,
volume = "115",
number = "9",
pages = "535--540",
day = "5",
month = may,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24815",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Apr 9 06:28:29 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Nov 2014",
}
@Article{Liu:2015:PUM,
author = "Cheng-Wen Liu and Yi Qin Gao",
title = "Perspectives: Understanding the microsolvation of
salts in molecular clusters",
journal = j-IJQC,
volume = "115",
number = "9",
pages = "541--544",
day = "5",
month = may,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24827",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Apr 9 06:28:29 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Dec 2014",
}
@Article{Wang:2015:PPF,
author = "Xingyong Wang and Tianying Yan and Jing Ma",
title = "Perspectives: Polarizable force fields based on
physical models and quantum chemical calculations",
journal = j-IJQC,
volume = "115",
number = "9",
pages = "545--549",
day = "5",
month = may,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24829",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Apr 9 06:28:29 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Nov 2014",
}
@Article{Liang:2015:RGT,
author = "Wanzhen Liang and Huili Ma and Hang Zang and
Chuanxiang Ye",
title = "Reviews: Generalized time-dependent approaches to
vibrationally resolved electronic and {Raman} spectra:
Theory and applications",
journal = j-IJQC,
volume = "115",
number = "9",
pages = "550--563",
day = "5",
month = may,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24824",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Apr 9 06:28:29 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 Nov 2014",
}
@Article{Zhang:2015:RML,
author = "Ruiting Zhang and Zhijun Pan and Wei Zhuang",
title = "Reviews: Modeling the low frequency vibrational
spectroscopy of ionic solutions",
journal = j-IJQC,
volume = "115",
number = "9",
pages = "564--569",
day = "5",
month = may,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24826",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Apr 9 06:28:29 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 Nov 2014",
}
@Article{Zhang:2015:REB,
author = "Rui-Qin Zhang and Wen-Jie Fan",
title = "Reviews: Economical basis sets and their uses in ab
initio calculations",
journal = j-IJQC,
volume = "115",
number = "9",
pages = "570--577",
day = "5",
month = may,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24830",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Apr 9 06:28:29 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Dec 2014",
}
@Article{Han:2015:RTD,
author = "Lu Han and Yaling Ke and Xinxin Zhong and Yi Zhao",
title = "Reviews: Time-dependent wavepacket diffusion method
and its applications in organic semiconductors",
journal = j-IJQC,
volume = "115",
number = "9",
pages = "578--588",
day = "5",
month = may,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24833",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Apr 9 06:28:29 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Dec 2014",
}
@Article{Anonymous:2015:CIVj,
author = "Anonymous",
title = "Cover Image, Volume 115, Issue 10",
journal = j-IJQC,
volume = "115",
number = "10",
pages = "i--ii",
day = "15",
month = may,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24908",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Apr 9 06:28:30 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Apr 2015",
}
@Article{Anonymous:2015:CIVk,
author = "Anonymous",
title = "Cover Image, Volume 115, Issue 10",
journal = j-IJQC,
volume = "115",
number = "10",
pages = "iii--iv",
day = "15",
month = may,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24909",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Apr 9 06:28:30 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Apr 2015",
}
@Article{Anonymous:2015:IIj,
author = "Anonymous",
title = "Issue information",
journal = j-IJQC,
volume = "115",
number = "10",
pages = "v--viii",
day = "15",
month = may,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24769",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Apr 9 06:28:30 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Apr 2015",
}
@Article{Su:2015:PTC,
author = "Neil Qiang Su and Xin Xu",
title = "Perspectives: Toward the construction of
parameter-free doubly hybrid density functionals",
journal = j-IJQC,
volume = "115",
number = "10",
pages = "589--595",
day = "15",
month = may,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24849",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Apr 9 06:28:30 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Dec 2014",
}
@Article{Hu:2015:RSS,
author = "Xixi Hu and Changjian Xie and Daiqian Xie",
title = "Reviews: State-to-state reaction dynamics for the
reactions of atom {N} with radicals",
journal = j-IJQC,
volume = "115",
number = "10",
pages = "596--606",
day = "15",
month = may,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24839",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Apr 9 06:28:30 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Dec 2014",
}
@Article{Yao:2015:RBC,
author = "Xiaojing Yao and Xiuyun Zhang and Jinlan Wang",
title = "Reviews: The bonding characteristics and electronic
and magnetic properties of organometallic sandwich
clusters and nanowires",
journal = j-IJQC,
volume = "115",
number = "10",
pages = "607--617",
day = "15",
month = may,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24843",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Apr 9 06:28:30 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Jan 2015",
}
@Article{Mao:2015:RTI,
author = "Yu Mao and Hai-Feng Wang and P. Hu",
title = "Reviews: Theoretical investigation of {NH$_3$-SCR}
processes over zeolites: a review",
journal = j-IJQC,
volume = "115",
number = "10",
pages = "618--630",
day = "15",
month = may,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24844",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Apr 9 06:28:30 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Dec 2014",
}
@Article{Liu:2015:TRE,
author = "Wenjian Liu",
title = "Tutorial Reviews: Effective quantum electrodynamics
{Hamiltonians}: a tutorial review",
journal = j-IJQC,
volume = "115",
number = "10",
pages = "631--640",
day = "15",
month = may,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24852",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Apr 9 06:28:30 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
note = "See erratum \cite{Liu:2016:EEQ}.",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Dec 2014",
}
@Article{Li:2015:SNU,
author = "Wei Li and Chihong Chen and Dongbo Zhao and Shuhua
Li",
title = "Software News \& Updates: {LSQC}: Low scaling quantum
chemistry program",
journal = j-IJQC,
volume = "115",
number = "10",
pages = "641--646",
day = "15",
month = may,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24831",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Apr 9 06:28:30 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 Nov 2014",
}
@Article{Qin:2015:SNU,
author = "Xinming Qin and Honghui Shang and Hongjun Xiang and
Zhenyu Li and Jinlong Yang",
title = "Software News \& Updates: {HONPAS}: a linear scaling
open-source solution for large system simulations",
journal = j-IJQC,
volume = "115",
number = "10",
pages = "647--655",
day = "15",
month = may,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24837",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Apr 9 06:28:30 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Dec 2014",
}
@Article{Anonymous:2015:CIVl,
author = "Anonymous",
title = "Cover Image, Volume 115, Issue 11",
journal = j-IJQC,
volume = "115",
number = "11",
pages = "i--ii",
day = "5",
month = jun,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24923",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed May 13 18:40:32 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Apr 2015",
}
@Article{Anonymous:2015:IIk,
author = "Anonymous",
title = "Issue information",
journal = j-IJQC,
volume = "115",
number = "11",
pages = "iii--vii",
day = "5",
month = jun,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24770",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed May 13 18:40:32 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Apr 2015",
}
@Article{Liu:2015:RRA,
author = "Jian Liu",
title = "Reviews: Recent advances in the linearized
semiclassical initial value representation\slash
classical {Wigner} model for the thermal correlation
function",
journal = j-IJQC,
volume = "115",
number = "11",
pages = "657--670",
day = "5",
month = jun,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24872",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed May 13 18:40:32 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 Feb 2015",
}
@Article{Yu:2015:RTI,
author = "Guangtao Yu and Xuri Huang and Shaochen Li and Wei
Chen",
title = "Reviews: Theoretical insights and design of intriguing
nonlinear optical species involving the excess
electron",
journal = j-IJQC,
volume = "115",
number = "11",
pages = "671--679",
day = "5",
month = jun,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24878",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed May 13 18:40:32 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 Feb 2015",
}
@Article{Li:2015:RTS,
author = "Junfeng Li and Xugeng Guo and Yuan Zhao and Zexing
Cao",
title = "Reviews: Theoretical studies on excited states of
biorelated systems from gas phase to aqueous solution",
journal = j-IJQC,
volume = "115",
number = "11",
pages = "680--688",
day = "5",
month = jun,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24879",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed May 13 18:40:32 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Feb 2015",
}
@Article{Sun:2015:RDP,
author = "Zhigang Sun and Dong H. Zhang",
title = "Reviews: Development of the potential energy surface
and current stage of the quantum dynamics studies of
the {F + H$_2$ \slash HD} reaction",
journal = j-IJQC,
volume = "115",
number = "11",
pages = "689--699",
day = "5",
month = jun,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24895",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed May 13 18:40:32 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Mar 2015",
}
@Article{Li:2015:ROC,
author = "Xiang-Yuan Li",
title = "Reviews: an overview of continuum models for
nonequilibrium solvation: Popular theories and new
challenge",
journal = j-IJQC,
volume = "115",
number = "11",
pages = "700--721",
day = "5",
month = jun,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24901",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed May 13 18:40:32 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Apr 2015",
}
@Article{Jiang:2015:RFP,
author = "Hong Jiang",
title = "Reviews: First-principles approaches for strongly
correlated materials: a theoretical chemistry
perspective",
journal = j-IJQC,
volume = "115",
number = "11",
pages = "722--730",
day = "5",
month = jun,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24905",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed May 13 18:40:32 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Mar 2015",
}
@Article{Chen:2015:SNU,
author = "Zhenhua Chen and Fuming Ying and Xun Chen and Jinshuai
Song and Peifeng Su and Lingchun Song and Yirong Mo and
Qianer Zhang and Wei Wu",
title = "Software News \& Updates: {XMVB 2.0}: a new version of
{Xiamen} valence bond program",
journal = j-IJQC,
volume = "115",
number = "11",
pages = "731--737",
day = "5",
month = jun,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24855",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed May 13 18:40:32 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Dec 2014",
}
@Article{Zhang:2015:SNU,
author = "Pei-Yu Zhang and Ke-Li Han",
title = "Software News \& Updates: {GQSD}: the program for the
graphic processing units accelerated quantum scattering
dynamics",
journal = j-IJQC,
volume = "115",
number = "11",
pages = "738--743",
day = "5",
month = jun,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24880",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed May 13 18:40:32 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Mar 2015",
}
@Article{Liu:2015:CRC,
author = "Wenjian Liu and Weihai Fang",
title = "Concluding Remarks: Concluding remarks",
journal = j-IJQC,
volume = "115",
number = "11",
pages = "744--744",
day = "5",
month = jun,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24896",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed May 13 18:40:32 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Apr 2015",
}
@Article{Anonymous:2015:CIVm,
author = "Anonymous",
title = "Cover Image, Volume 115, Issue 12",
journal = j-IJQC,
volume = "115",
number = "12",
pages = "i--ii",
day = "15",
month = jun,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24936",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed May 13 18:40:35 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 May 2015",
}
@Article{Anonymous:2015:IIl,
author = "Anonymous",
title = "Issue information",
journal = j-IJQC,
volume = "115",
number = "12",
pages = "iii--vi",
day = "15",
month = jun,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24771",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed May 13 18:40:35 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 May 2015",
}
@Article{Srikanth:2015:MDC,
author = "Malladi Srikanth and Garikapati Narahari Sastry and
Yarasi Soujanya",
title = "Molecular design of corrole-based {D-$ \pi $-A}
sensitizers for dye-sensitized solar cell
applications",
journal = j-IJQC,
volume = "115",
number = "12",
pages = "745--752",
day = "15",
month = jun,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24888",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed May 13 18:40:35 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Mar 2015",
}
@Article{Dutta:2015:EAD,
author = "Achintya Kumar Dutta and Turbasu Sengupta and Nayana
Vaval and Sourav Pal",
title = "Electron attachment to {DNA} and {RNA} nucleobases: an
{EOMCC} investigation",
journal = j-IJQC,
volume = "115",
number = "12",
pages = "753--764",
day = "15",
month = jun,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24892",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed May 13 18:40:35 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Mar 2015",
}
@Article{daSilvadosSantos:2015:QCH,
author = "Carlos {da Silva dos Santos} and Elso Drigo Filho and
Regina Maria Ricotta",
title = "Quantum confinement in hydrogen bond",
journal = j-IJQC,
volume = "115",
number = "12",
pages = "765--770",
day = "15",
month = jun,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24894",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed May 13 18:40:35 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
note = "See comment \cite{Heger:2015:LEC} and reply
\cite{daSilvadosSantos:2015:LER}.",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Mar 2015",
}
@Article{Magoulas:2015:SPG,
author = "Ilias Magoulas and Aristotle Papakondylis and
Aristides Mavridis",
title = "Structural parameters of the ground states of the
quasi-stable diatomic anions {CO$^-$}, {BF$^-$}, and
{BCl$^-$} as obtained by conventional {Ab Initio}
methods",
journal = j-IJQC,
volume = "115",
number = "12",
pages = "771--778",
day = "15",
month = jun,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24899",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed May 13 18:40:35 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Mar 2015",
}
@Article{Zhao:2015:MCC,
author = "Li-Juan Zhao and Dong-Lai Wang",
title = "Monometallic cyanide cluster fullerene {YCN@C$_{78}$}:
a theoretical prediction",
journal = j-IJQC,
volume = "115",
number = "12",
pages = "779--784",
day = "15",
month = jun,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24903",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed May 13 18:40:35 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Mar 2015",
}
@Article{Mondal:2015:EMA,
author = "Saptarsi Mondal and Avula Uday Teja and Prashant
Chandra Singh",
title = "Effect of microhydration on the atmospherically
important metastable carbonyl sulfide anion: Structure,
energetic, and infrared study",
journal = j-IJQC,
volume = "115",
number = "12",
pages = "785--795",
day = "15",
month = jun,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24902",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed May 13 18:40:35 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Mar 2015",
}
@Article{Blanquart:2015:ESC,
author = "Guillaume Blanquart",
title = "Effects of spin contamination on estimating bond
dissociation energies of polycyclic aromatic
hydrocarbons",
journal = j-IJQC,
volume = "115",
number = "12",
pages = "796--801",
day = "15",
month = jun,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24904",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed May 13 18:40:35 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Mar 2015",
}
@Article{Anonymous:2015:CIVn,
author = "Anonymous",
title = "Cover Image, Volume 115, Issue 13",
journal = j-IJQC,
volume = "115",
number = "13",
pages = "i--ii",
day = "5",
month = jul,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24940",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Jul 25 20:49:04 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 May 2015",
}
@Article{Anonymous:2015:IIm,
author = "Anonymous",
title = "Issue information",
journal = j-IJQC,
volume = "115",
number = "13",
pages = "iii--vi",
day = "5",
month = jul,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24772",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Jul 25 20:49:04 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 May 2015",
}
@Article{Chu:2015:RVC,
author = "Tianshu Chu and Dongyue Liang and Jinmei Xu and Shunle
Dong",
title = "Review: The validities of centrifugal sudden
approximations in chemical reaction dynamics",
journal = j-IJQC,
volume = "115",
number = "13",
pages = "803--816",
day = "5",
month = jul,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24913",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Jul 25 20:49:04 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Apr 2015",
}
@Article{Wang:2015:CBE,
author = "Bo Wang and Li Wang and Xing Dai and Yang Gao and
Wanrun Jiang and Jie Han and Zhigang Wang and Rui-Qin
Zhang",
title = "Correlation between electron delocalization and
structural planarization in small water rings",
journal = j-IJQC,
volume = "115",
number = "13",
pages = "817--819",
day = "5",
month = jul,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24897",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Jul 25 20:49:04 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 Mar 2015",
}
@Article{Bhattacharya:2015:PBD,
author = "Barnali Bhattacharya and Ngangbam Bedamani Singh and
Utpal Sarkar",
title = "Pristine and {BN} doped graphyne derivatives for {UV}
light protection",
journal = j-IJQC,
volume = "115",
number = "13",
pages = "820--829",
day = "5",
month = jul,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24910",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Jul 25 20:49:04 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Apr 2015",
}
@Article{Lin:2015:SSD,
author = "Yen-Chang Lin and Chih-Yuan Lin and Yew Kam Ho",
title = "Spectral\slash structural data of helium atoms with
exponential-cosine-screened {Coulomb} potentials",
journal = j-IJQC,
volume = "115",
number = "13",
pages = "830--836",
day = "5",
month = jul,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24911",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Jul 25 20:49:04 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Apr 2015",
}
@Article{Begum:2015:TIN,
author = "Pakiza Begum and Pranjal Gogoi and Bhupesh Kumar
Mishra and Ramesh Chandra Deka",
title = "Theoretical insight of nitric oxide adsorption on
neutral and charged {Pd}$_n$ ($ n = 1$--$5$) clusters",
journal = j-IJQC,
volume = "115",
number = "13",
pages = "837--845",
day = "5",
month = jul,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24914",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Jul 25 20:49:04 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Apr 2015",
}
@Article{Vovusha:2015:ESS,
author = "Hakkim Vovusha and Debapriya Banerjee and Nassima
Oumata and Biplab Sanyal and Suparna Sanyal",
title = "Electronic structure and spectroscopic properties of
$6$-aminophenanthridine and its derivatives: Insights
from density functional theory",
journal = j-IJQC,
volume = "115",
number = "13",
pages = "846--852",
day = "5",
month = jul,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24915",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Jul 25 20:49:04 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Apr 2015",
}
@Article{Ren:2015:DSD,
author = "Jun Ren and Jinzhou Yang and Wei Wang and Hailong Guo
and Zhijun Zuo and Jianying Lin and Zhong Li",
title = "A {DFT} study of {DMC} formation on {Rh}-doped
{Cu\slash AC} surfaces",
journal = j-IJQC,
volume = "115",
number = "13",
pages = "853--858",
day = "5",
month = jul,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24920",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Jul 25 20:49:04 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Apr 2015",
}
@Article{Anonymous:2015:CIVo,
author = "Anonymous",
title = "Cover Image, Volume 115, Issue 14",
journal = j-IJQC,
volume = "115",
number = "14",
pages = "i--ii",
day = "15",
month = jul,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24947",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Jul 25 20:49:04 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Jun 2015",
}
@Article{Anonymous:2015:IIn,
author = "Anonymous",
title = "Issue information",
journal = j-IJQC,
volume = "115",
number = "14",
pages = "iii--vi",
day = "15",
month = jul,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24773",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Jul 25 20:49:04 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Jun 2015",
}
@Article{Kryachko:2015:VFF,
author = "Eugene S. Kryachko and Tymofii Yu. Nikolaienko",
title = "Virtual {Festschrift} Foreword: {He$_2$ @C$_{60}$}:
Thoughts of the concept of a molecule and of the
concept of a bond in quantum chemistry",
journal = j-IJQC,
volume = "115",
number = "14",
pages = "859--867",
day = "15",
month = jul,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24916",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Jul 25 20:49:04 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Jun 2015",
}
@Article{Bodoor:2015:NSP,
author = "Khaled Bodoor and Jacek Kobus and John Morrison",
title = "A numerical solution of the pair equation of a model
two-electron diatomic system",
journal = j-IJQC,
volume = "115",
number = "14",
pages = "868--874",
day = "15",
month = jul,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24921",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Jul 25 20:49:04 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Apr 2015",
}
@Article{Jenkins:2015:QTR,
author = "Samantha Jenkins and Chen-Xia Xiao and Tianlv Xu and
Dulin Yin and Steven R. Kirk and Gregory A. Chass",
title = "Quantum topological resolution of catalyst
proficiency",
journal = j-IJQC,
volume = "115",
number = "14",
pages = "875--883",
day = "15",
month = jul,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24922",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Jul 25 20:49:04 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Apr 2015",
}
@Article{Wang:2015:OFH,
author = "Yanhua Wang and Jianying Tong and Weihong Wu and
Zhijian Xu and Yunxiang Lu",
title = "Organic fluorines as halogen bond donors: Theoretical
study and crystallographic evidence",
journal = j-IJQC,
volume = "115",
number = "14",
pages = "884--890",
day = "15",
month = jul,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24925",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Jul 25 20:49:04 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Apr 2015",
}
@Article{Sun:2015:SIE,
author = "Guo-Hua Sun and Shi-Hai Dong and Kristina D. Launey
and Tomas Dytrych and Jerry P. Draayer",
title = "{Shannon} information entropy for a hyperbolic
double-well potential",
journal = j-IJQC,
volume = "115",
number = "14",
pages = "891--899",
day = "15",
month = jul,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24928",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Jul 25 20:49:04 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Apr 2015",
}
@Article{Caputo:2015:TPO,
author = "Maria C. Caputo and Stefano Pelloni and Paolo
Lazzeretti",
title = "Theoretical prediction of the optical rotation of
chiral molecules in ordered media: a computational
study of ({R$_a$})-1,3-dimethylallene,
({2R})-$2$-methyloxirane, and
({2R})-{$N$}-methyloxaziridine",
journal = j-IJQC,
volume = "115",
number = "14",
pages = "900--906",
day = "15",
month = jul,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24930",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Jul 25 20:49:04 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Apr 2015",
}
@Article{Yurovsky:2015:ESW,
author = "Vladimir A. Yurovsky",
title = "Erratum: {On} spin wavefunctions and {Young}
orthogonal matrices",
journal = j-IJQC,
volume = "115",
number = "14",
pages = "907--907",
day = "15",
month = jul,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24893",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Jul 25 20:49:04 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
note = "See \cite{Yurovsky:2013:SWY}.",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Mar 2015",
}
@Article{Anonymous:2015:CIVp,
author = "Anonymous",
title = "Cover Image, Volume 115, Issue 15",
journal = j-IJQC,
volume = "115",
number = "15",
pages = "i--ii",
day = "5",
month = aug,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24966",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Jul 25 20:49:04 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Jun 2015",
}
@Article{Anonymous:2015:IIo,
author = "Anonymous",
title = "Issue information",
journal = j-IJQC,
volume = "115",
number = "15",
pages = "iii--vi",
day = "5",
month = aug,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24774",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Jul 25 20:49:04 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Jun 2015",
}
@Article{Chatzidimitriou-Dreismann:2015:RQC,
author = "C. A. Chatzidimitriou-Dreismann",
title = "Review: Quantumness of correlations and {Maxwell}'s
demon in molecular excitations created by neutron
scattering",
journal = j-IJQC,
volume = "115",
number = "15",
pages = "909--929",
day = "5",
month = aug,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24935",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Jul 25 20:49:04 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 May 2015",
}
@Article{Avery:2015:REM,
author = "John Scales Avery and James Emil Avery",
title = "Rapid evaluation of molecular integrals with {ETOs}",
journal = j-IJQC,
volume = "115",
number = "15",
pages = "930--936",
day = "5",
month = aug,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24924",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Jul 25 20:49:04 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 May 2015",
remark = "Dedicated to Professor Erkki Br{\"a}ndas on the
occasion of his 75th birthday.",
}
@Article{Roy:2015:SCC,
author = "Amlan K. Roy",
title = "Spherical confinement of {Coulombic} systems inside an
impenetrable box: {H} atom and the {Hulth{\'e}n}
potential",
journal = j-IJQC,
volume = "115",
number = "15",
pages = "937--947",
day = "5",
month = aug,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24929",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Jul 25 20:49:04 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 May 2015",
}
@Article{Piccardo:2015:GVP,
author = "Matteo Piccardo and Julien Bloino and Vincenzo
Barone",
title = "Generalized vibrational perturbation theory for
rotovibrational energies of linear, symmetric and
asymmetric tops: Theory, approximations, and automated
approaches to deal with medium-to-large molecular
systems",
journal = j-IJQC,
volume = "115",
number = "15",
pages = "948--982",
day = "5",
month = aug,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24931",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Jul 25 20:49:04 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Jun 2015",
}
@Article{Ren:2015:ICS,
author = "Jie Ren and Fu-Quan Bai and Hong-Xing Zhang",
title = "The induced current strengths and aromatic pathways of
heteroporphyrins and their antiaromatic derivatives",
journal = j-IJQC,
volume = "115",
number = "15",
pages = "983--988",
day = "5",
month = aug,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24932",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Jul 25 20:49:04 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Apr 2015",
}
@Article{Scarborough:2015:ASB,
author = "David L. A. Scarborough and Rika Kobayashi and
Christopher D. Thompson and Ekaterina I. Izgorodina",
title = "Active space and basis set effects in {CASPT2} models
of the 1,3-butadiene-ethene cycloaddition and the
1,3-butadiene dimerization",
journal = j-IJQC,
volume = "115",
number = "15",
pages = "989--1001",
day = "5",
month = aug,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24933",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Jul 25 20:49:04 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Apr 2015",
}
@Article{Anonymous:2015:CIVq,
author = "Anonymous",
title = "Cover Image, Volume 115, Issue 16",
journal = j-IJQC,
volume = "115",
number = "16",
pages = "i--ii",
day = "15",
month = aug,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24972",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Jul 25 20:49:05 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Jul 2015",
}
@Article{Anonymous:2015:CIVr,
author = "Anonymous",
title = "Cover Image, Volume 115, Issue 16",
journal = j-IJQC,
volume = "115",
number = "16",
pages = "iii--iv",
day = "15",
month = aug,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24973",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Jul 25 20:49:05 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Jul 2015",
}
@Article{Anonymous:2015:CIVs,
author = "Anonymous",
title = "Cover Image, Volume 115, Issue 16",
journal = j-IJQC,
volume = "115",
number = "16",
pages = "v--vi",
day = "15",
month = aug,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24974",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Jul 25 20:49:05 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Jul 2015",
}
@Article{Anonymous:2015:IIp,
author = "Anonymous",
title = "Issue information",
journal = j-IJQC,
volume = "115",
number = "16",
pages = "vii--xii",
day = "15",
month = aug,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24775",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Jul 25 20:49:05 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Jul 2015",
}
@Article{Rupp:2015:PSI,
author = "Matthias Rupp",
title = "Preface: Special issue on machine learning and quantum
mechanics",
journal = j-IJQC,
volume = "115",
number = "16",
pages = "1003--1004",
day = "15",
month = aug,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24955",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Jul 25 20:49:05 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 Jun 2015",
}
@Article{Popelier:2015:PQC,
author = "Paul L. A. Popelier",
title = "Perspective: {QCTFF}: On the construction of a novel
protein force field",
journal = j-IJQC,
volume = "115",
number = "16",
pages = "1005--1011",
day = "15",
month = aug,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24900",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Jul 25 20:49:05 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Mar 2015",
}
@Article{Manzhos:2015:RNN,
author = "Sergei Manzhos and Richard Dawes and Tucker
Carrington",
title = "Reviews: Neural network-based approaches for building
high dimensional and quantum dynamics-friendly
potential energy surfaces",
journal = j-IJQC,
volume = "115",
number = "16",
pages = "1012--1020",
day = "15",
month = aug,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24795",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Jul 25 20:49:05 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Oct 2014",
}
@Article{Wu:2015:RXF,
author = "Jianming Wu and Yuwei Zhou and Xin Xu",
title = "Reviews: The {X1} family of methods that combines
{B3LYP} with neural network corrections for an accurate
yet efficient prediction of thermochemistry",
journal = j-IJQC,
volume = "115",
number = "16",
pages = "1021--1031",
day = "15",
month = aug,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24919",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Jul 25 20:49:05 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Apr 2015",
}
@Article{Behler:2015:TRC,
author = "J{\"o}rg Behler",
title = "Tutorial Reviews: Constructing high-dimensional neural
network potentials: a tutorial review",
journal = j-IJQC,
volume = "115",
number = "16",
pages = "1032--1050",
day = "15",
month = aug,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24890",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Jul 25 20:49:05 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Mar 2015",
}
@Article{Bartok:2015:TRG,
author = "Albert P. Bart{\'o}k and G{\'a}bor Cs{\'a}nyi",
title = "Tutorial Reviews: {Gaussian} approximation potentials:
a brief tutorial introduction",
journal = j-IJQC,
volume = "115",
number = "16",
pages = "1051--1057",
day = "15",
month = aug,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24927",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Jul 25 20:49:05 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
note = "See erratum \cite{Bartok:2016:EGA}.",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 Apr 2015",
}
@Article{Rupp:2015:TRM,
author = "Matthias Rupp",
title = "Tutorial Reviews: Machine learning for quantum
mechanics in a nutshell",
journal = j-IJQC,
volume = "115",
number = "16",
pages = "1058--1073",
day = "15",
month = aug,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24954",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Jul 25 20:49:05 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Jul 2015",
}
@Article{Botu:2015:AML,
author = "Venkatesh Botu and Rampi Ramprasad",
title = "Adaptive machine learning framework to accelerate ab
initio molecular dynamics",
journal = j-IJQC,
volume = "115",
number = "16",
pages = "1074--1083",
day = "15",
month = aug,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24836",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Jul 25 20:49:05 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Dec 2014",
}
@Article{vonLilienfeld:2015:FSA,
author = "O. Anatole von Lilienfeld and Raghunathan Ramakrishnan
and Matthias Rupp and Aaron Knoll",
title = "{Fourier} series of atomic radial distribution
functions: a molecular fingerprint for machine learning
models of quantum chemical properties",
journal = j-IJQC,
volume = "115",
number = "16",
pages = "1084--1093",
day = "15",
month = aug,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24912",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Jul 25 20:49:05 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Apr 2015",
}
@Article{Faber:2015:CSR,
author = "Felix Faber and Alexander Lindmaa and O. Anatole von
Lilienfeld and Rickard Armiento",
title = "Crystal structure representations for machine learning
models of formation energies",
journal = j-IJQC,
volume = "115",
number = "16",
pages = "1094--1101",
day = "15",
month = aug,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24917",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Jul 25 20:49:05 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Apr 2015",
}
@Article{Snyder:2015:NGD,
author = "John C. Snyder and Matthias Rupp and Klaus-Robert
M{\"u}ller and Kieron Burke",
title = "Nonlinear gradient denoising: Finding accurate extrema
from inaccurate functional derivatives",
journal = j-IJQC,
volume = "115",
number = "16",
pages = "1102--1114",
day = "15",
month = aug,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24937",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Jul 25 20:49:05 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 May 2015",
}
@Article{Vu:2015:UKR,
author = "Kevin Vu and John C. Snyder and Li Li and Matthias
Rupp and Brandon F. Chen and Tarek Khelif and
Klaus-Robert M{\"u}ller and Kieron Burke",
title = "Understanding kernel ridge regression: Common
behaviors from simple functions to density
functionals",
journal = j-IJQC,
volume = "115",
number = "16",
pages = "1115--1128",
day = "15",
month = aug,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24939",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Jul 25 20:49:05 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 May 2015",
}
@Article{Caccin:2015:FML,
author = "Marco Caccin and Zhenwei Li and James R. Kermode and
Alessandro {De Vita}",
title = "A framework for machine-learning-augmented multiscale
atomistic simulations on parallel supercomputers",
journal = j-IJQC,
volume = "115",
number = "16",
pages = "1129--1139",
day = "15",
month = aug,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24952",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Jul 25 20:49:05 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Jun 2015",
}
@Article{Anonymous:2015:CIVt,
author = "Anonymous",
title = "Cover Image, Volume 115, Issue 17",
journal = j-IJQC,
volume = "115",
number = "17",
pages = "i--ii",
day = "5",
month = sep,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24979",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Jul 25 20:49:05 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Jul 2015",
}
@Article{Anonymous:2015:IIq,
author = "Anonymous",
title = "Issue information",
journal = j-IJQC,
volume = "115",
number = "17",
pages = "iii--vi",
day = "5",
month = sep,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24776",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Jul 25 20:49:05 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Jul 2015",
}
@Article{Kim:2015:PPE,
author = "Heejin Kim and Yousung Jung",
title = "Perspective: a perspective on the electronic structure
calculations for properties of battery electrode
materials",
journal = j-IJQC,
volume = "115",
number = "17",
pages = "1141--1146",
day = "5",
month = sep,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24948",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Jul 25 20:49:05 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Jun 2015",
}
@Article{Du:2015:TAI,
author = "Shuangli Du and Bingqiang Wang and Jian Zhang and
Caiyun Zhang",
title = "Tuning anion-$ \pi $ interaction via halogen
substituent effects in cyanuric acids and its
derivatives",
journal = j-IJQC,
volume = "115",
number = "17",
pages = "1147--1152",
day = "5",
month = sep,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24938",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Jul 25 20:49:05 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 May 2015",
}
@Article{Esrafili:2015:ASD,
author = "Mehdi D. Esrafili and Roghaye Nurazar and Esmail
Vessally",
title = "Application of {Si}-doped graphene as a metal-free
catalyst for decomposition of formic acid: a
theoretical study",
journal = j-IJQC,
volume = "115",
number = "17",
pages = "1153--1160",
day = "5",
month = sep,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24942",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Jul 25 20:49:05 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 May 2015",
}
@Article{Sagarik:2015:DPE,
author = "Kritsana Sagarik and Pannipa Panajapo and Mayuree
Phonyiem and Jittima Thisuwan",
title = "Dynamics of proton exchange in a model phosphonic
acid-functionalized polymer",
journal = j-IJQC,
volume = "115",
number = "17",
pages = "1161--1174",
day = "5",
month = sep,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24944",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Jul 25 20:49:05 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Jun 2015",
}
@Article{Auvinen:2015:UTS,
author = "Sami Auvinen and Matti Lahti and Matti Alatalo",
title = "Unoccupied titanium $ 3 d $ states due to subcluster
formation in stoichiometric {TiO$_2$} nanoparticles",
journal = j-IJQC,
volume = "115",
number = "17",
pages = "1175--1180",
day = "5",
month = sep,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24945",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Jul 25 20:49:05 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 Jun 2015",
}
@Article{Bian:2015:TSA,
author = "He Bian and Shiguo Zhang and Huiming Zhang",
title = "Theoretical study on the atmospheric reaction of
{CH$_3$ O$_2$} with {OH}",
journal = j-IJQC,
volume = "115",
number = "17",
pages = "1181--1186",
day = "5",
month = sep,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24946",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Jul 25 20:49:05 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "1 Jun 2015",
}
@Article{Sun:2015:TSD,
author = "Shengmin Sun and Kun Zhang and Yang Lu and Ping Liu
and Hui Zhang",
title = "Theoretical study on the degradation mechanism of
methamidophos and chloramine phosphorus with {OH}
radicals",
journal = j-IJQC,
volume = "115",
number = "17",
pages = "1187--1193",
day = "5",
month = sep,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24949",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Jul 25 20:49:05 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Jun 2015",
}
@Article{Anonymous:2015:CIVu,
author = "Anonymous",
title = "Cover Image, Volume 115, Issue 18",
journal = j-IJQC,
volume = "115",
number = "18",
pages = "i--ii",
day = "15",
month = sep,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24983",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 16 06:19:33 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Jul 2015",
}
@Article{Anonymous:2015:IIr,
author = "Anonymous",
title = "Issue information",
journal = j-IJQC,
volume = "115",
number = "18",
pages = "iii--vii",
day = "15",
month = sep,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24777",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 16 06:19:33 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Jul 2015",
}
@Article{Mennucci:2015:EFF,
author = "Benedetta Mennucci and Odile Eisenstein and Heike
Fliegl and Kathrin H. Hopmann and Trygve Helgaker and
Kenneth Ruud",
title = "Editorial: {FemEx} --- female excellence in
theoretical and computational chemistry",
journal = j-IJQC,
volume = "115",
number = "18",
pages = "1195--1196",
day = "15",
month = sep,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24961",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 16 06:19:33 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Jul 2015",
}
@Article{Blomberg:2015:PHQ,
author = "Margareta R. A. Blomberg",
title = "Perspectives: How quantum chemistry can solve
fundamental problems in bioenergetics",
journal = j-IJQC,
volume = "115",
number = "18",
pages = "1197--1201",
day = "15",
month = sep,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24868",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 16 06:19:33 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 Jan 2015",
}
@Article{Mennucci:2015:PMA,
author = "Benedetta Mennucci",
title = "Perspectives: Modeling absorption and fluorescence
solvatochromism with {QM\slash Classical} approaches",
journal = j-IJQC,
volume = "115",
number = "18",
pages = "1202--1208",
day = "15",
month = sep,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24889",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 16 06:19:33 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Feb 2015",
}
@Article{Makri:2015:PQC,
author = "Nancy Makri",
title = "Perspectives: Quantum-classical path integral: a
rigorous approach to condensed phase dynamics",
journal = j-IJQC,
volume = "115",
number = "18",
pages = "1209--1214",
day = "15",
month = sep,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24975",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 16 06:19:33 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Jul 2015",
}
@Article{Mai:2015:RGM,
author = "Sebastian Mai and Philipp Marquetand and Leticia
Gonz{\'a}lez",
title = "Reviews: a general method to describe intersystem
crossing dynamics in trajectory surface hopping",
journal = j-IJQC,
volume = "115",
number = "18",
pages = "1215--1231",
day = "15",
month = sep,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24891",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 16 06:19:33 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Mar 2015",
}
@Article{Hopmann:2015:RQC,
author = "Kathrin H. Hopmann",
title = "Reviews: Quantum chemical studies of asymmetric
reactions: Historical aspects and recent examples",
journal = j-IJQC,
volume = "115",
number = "18",
pages = "1232--1249",
day = "15",
month = sep,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24882",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 16 06:19:33 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Feb 2015",
}
@Article{Aschauer:2015:ISS,
author = "Ulrich Johannes Aschauer and Antonio Tilocca and
Annabella Selloni",
title = "Ab initio simulations of the structure of thin water
layers on defective anatase {TiO$_2$} (101) surfaces",
journal = j-IJQC,
volume = "115",
number = "18",
pages = "1250--1257",
day = "15",
month = sep,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24918",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 16 06:19:33 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Apr 2015",
}
@Article{Lazzari-Dean:2015:ERD,
author = "Julia Lazzari-Dean and Anna I. Krylov and Ksenia B.
Bravaya",
title = "The effects of resonance delocalization and the extent
of $ \pi $ system on ionization energies of model
fluorescent proteins chromophores",
journal = j-IJQC,
volume = "115",
number = "18",
pages = "1258--1264",
day = "15",
month = sep,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24825",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 16 06:19:33 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Dec 2014",
}
@Article{Petraglia:2015:FCD,
author = "Riccardo Petraglia and Stephan N. Steinmann and
Clemence Corminboeuf",
title = "A fast charge-dependent atom-pairwise dispersion
correction for {DFTB3}",
journal = j-IJQC,
volume = "115",
number = "18",
pages = "1265--1272",
day = "15",
month = sep,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24887",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 16 06:19:33 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Feb 2015",
}
@Article{Sen:2015:EFH,
author = "Anik Sen and Pavlin D. Mitev and Anders Eriksson and
Kersti Hermansson",
title = "From electric fields to {H$_2$O} dipoles and {OH}
dynamics --- towards a data-base of crystalline water
molecules from {DFT} calculations",
journal = j-IJQC,
volume = "115",
number = "18",
pages = "??--??",
day = "15",
month = sep,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24990",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 16 06:19:33 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
note = "This article will be published in an upcoming issue of
the \booktitle{International Journal of Quantum
Chemistry}.",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "1 Aug 2015",
}
@Article{Anonymous:2015:CIVv,
author = "Anonymous",
title = "Cover Image, Volume 115, Issue 19",
journal = j-IJQC,
volume = "115",
number = "19",
pages = "i--ii",
day = "5",
month = oct,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24984",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 16 06:19:33 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Aug 2015",
}
@Article{Anonymous:2015:CIVw,
author = "Anonymous",
title = "Cover Image, Volume 115, Issue 19",
journal = j-IJQC,
volume = "115",
number = "19",
pages = "iii--iv",
day = "5",
month = oct,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24985",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 16 06:19:33 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Aug 2015",
}
@Article{Anonymous:2015:IIs,
author = "Anonymous",
title = "Issue information",
journal = j-IJQC,
volume = "115",
number = "19",
pages = "v--x",
day = "5",
month = oct,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24778",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 16 06:19:33 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Aug 2015",
}
@Article{Reiher:2015:PSI,
author = "Markus Reiher",
title = "Preface: Special issue on quantum information in
chemistry",
journal = j-IJQC,
volume = "115",
number = "19",
pages = "1273--1273",
day = "5",
month = oct,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24980",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 16 06:19:33 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Aug 2015",
}
@Article{Nalewajski:2015:PPC,
author = "Roman F. Nalewajski",
title = "Perspectives: Phase\slash current information
descriptors and equilibrium states in molecules",
journal = j-IJQC,
volume = "115",
number = "19",
pages = "1274--1288",
day = "5",
month = oct,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24750",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 16 06:19:33 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Sep 2014",
}
@Article{Boguslawski:2015:POE,
author = "Katharina Boguslawski and Pawe{\l} Tecmer",
title = "Perspectives: Orbital entanglement in quantum
chemistry",
journal = j-IJQC,
volume = "115",
number = "19",
pages = "1289--1295",
day = "5",
month = oct,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24832",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 16 06:19:33 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
note = "See erratum \cite{Boguslawski:2017:EOE}.",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Dec 2014",
}
@Article{Trout:2015:RMS,
author = "Colin J. Trout and Kenneth R. Brown",
title = "Reviews: Magic state distillation and gate compilation
in quantum algorithms for quantum chemistry",
journal = j-IJQC,
volume = "115",
number = "19",
pages = "1296--1304",
day = "5",
month = oct,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24856",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 16 06:19:33 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 Jan 2015",
}
@Article{Chakraborty:2015:RSO,
author = "Romit Chakraborty and David A. Mazziotti",
title = "Reviews: Structure of the one-electron reduced density
matrix from the generalized {Pauli} exclusion
principle",
journal = j-IJQC,
volume = "115",
number = "19",
pages = "1305--1310",
day = "5",
month = oct,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24934",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 16 06:19:33 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 May 2015",
}
@Article{Sjoqvist:2015:RGP,
author = "Erik Sj{\"o}qvist",
title = "Reviews: Geometric phases in quantum information",
journal = j-IJQC,
volume = "115",
number = "19",
pages = "1311--1326",
day = "5",
month = oct,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24941",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 16 06:19:33 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 May 2015",
}
@Article{Zhang:2015:RRP,
author = "Yiteng Zhang and Gennady P. Berman and Sabre Kais",
title = "Reviews: The radical pair mechanism and the avian
chemical compass: {Quantum} coherence and
entanglement",
journal = j-IJQC,
volume = "115",
number = "19",
pages = "1327--1341",
day = "5",
month = oct,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24943",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 16 06:19:33 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Jun 2015",
}
@Article{Szalay:2015:TRT,
author = "Szil{\'a}rd Szalay and Max Pfeffer and Valentin Murg
and Gergely Barcza and Frank Verstraete and Reinhold
Schneider and {\"O}rs Legeza",
title = "Tutorial Reviews: Tensor product methods and
entanglement optimization for ab initio quantum
chemistry",
journal = j-IJQC,
volume = "115",
number = "19",
pages = "1342--1391",
day = "5",
month = oct,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24898",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 16 06:19:33 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 May 2015",
}
@Article{Nagy:2015:FSI,
author = "{\'A}gnes Nagy",
title = "{Fisher} and {Shannon} information in orbital-free
density functional theory",
journal = j-IJQC,
volume = "115",
number = "19",
pages = "1392--1395",
day = "5",
month = oct,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24812",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 16 06:19:33 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Nov 2014",
}
@Article{Site:2015:SEM,
author = "Luigi Delle Site",
title = "{Shannon} entropy and many-electron correlations:
{Theoretical} concepts, numerical results, and
{Collins} conjecture",
journal = j-IJQC,
volume = "115",
number = "19",
pages = "1396--1404",
day = "5",
month = oct,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24823",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 16 06:19:33 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 Nov 2014",
}
@Article{Zhai:2015:DES,
author = "Liangjun Zhai and Yujun Zheng",
title = "Dynamical entanglement of stretching--stretching and
stretching--bending vibrations in {SO$_2$}",
journal = j-IJQC,
volume = "115",
number = "19",
pages = "1405--1411",
day = "5",
month = oct,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24848",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 16 06:19:33 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Dec 2014",
}
@Article{Karlsson:2015:ECC,
author = "Erik B. Karlsson",
title = "Entanglement creation in {Compton} scattering of
neutrons on protons and its possible energetic
consequences",
journal = j-IJQC,
volume = "115",
number = "19",
pages = "1412--1416",
day = "5",
month = oct,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24862",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 16 06:19:33 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Jan 2015",
}
@Article{Esquivel:2015:QIS,
author = "Rodolfo O. Esquivel and Moyocoyani
Molina-Esp{\'\i}ritu and A. R. Plastino and Jesus S.
Dehesa",
title = "Quantum information from selected elementary chemical
reactions: Maximum entangled transition state",
journal = j-IJQC,
volume = "115",
number = "19",
pages = "1417--1430",
day = "5",
month = oct,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24926",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 16 06:19:33 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 Apr 2015",
}
@Article{Tranter:2015:BKT,
author = "Andrew Tranter and Sarah Sofia and Jake Seeley and
Michael Kaicher and Jarrod McClean and Ryan Babbush and
Peter V. Coveney and Florian Mintert and Frank Wilhelm
and Peter J. Love",
title = "The {Bravyi--Kitaev} transformation: Properties and
applications",
journal = j-IJQC,
volume = "115",
number = "19",
pages = "1431--1441",
day = "5",
month = oct,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24969",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 16 06:19:33 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "1 Jul 2015",
}
@Article{Anonymous:2015:CIVx,
author = "Anonymous",
title = "Cover Image, Volume 115, Issue 20",
journal = j-IJQC,
volume = "115",
number = "20",
pages = "i--ii",
day = "15",
month = oct,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25001",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 16 06:19:33 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Sep 2015",
}
@Article{Anonymous:2015:IIt,
author = "Anonymous",
title = "Issue information",
journal = j-IJQC,
volume = "115",
number = "20",
pages = "iii--vii",
day = "15",
month = oct,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24779",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 16 06:19:33 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Sep 2015",
}
@Article{Dunne:2015:RHT,
author = "Lawrence J. Dunne",
title = "Review: High-temperature superconductivity and
long-range order in strongly correlated electronic
systems",
journal = j-IJQC,
volume = "115",
number = "20",
pages = "1443--1458",
day = "15",
month = oct,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24959",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 16 06:19:33 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "1 Jul 2015",
}
@Article{Dutta:2015:DSH,
author = "Biswa Jyoti Dutta and Pradip Kr. Bhattacharyya",
title = "{DFT} studies on hydrogen-bonding, stacking, and {X
H\dottedbond $\pi$}-bonded systems in presence of
external electric field",
journal = j-IJQC,
volume = "115",
number = "20",
pages = "1459--1466",
day = "15",
month = oct,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24950",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 16 06:19:33 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Jun 2015",
}
@Article{Yang:2015:DTS,
author = "Xiao-Zhu Yang and Ting-Ting Zhang and Jia Wei and
Jian-Feng Jia and Hai-Shun Wu",
title = "{DFT\slash TDDFT} studies of the ancillary ligand
effects on structures and photophysical properties of
rhenium {(I)} tricarbonyl complexes with the
imidazo[4,5-f]-1,10-phenanthroline ligand",
journal = j-IJQC,
volume = "115",
number = "20",
pages = "1467--1474",
day = "15",
month = oct,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24951",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 16 06:19:33 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Jun 2015",
}
@Article{Hizhnyi:2015:CSB,
author = "Yuriy Hizhnyi and Sergii G. Nedilko and Viktor
Borysiuk and Viktor A. Gubanov",
title = "Computational studies of boron- and nitrogen-doped
single-walled carbon nanotubes as potential sensor
materials of hydrogen halide molecules {HX (X = F, Cl,
Br)}",
journal = j-IJQC,
volume = "115",
number = "20",
pages = "1475--1482",
day = "15",
month = oct,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24953",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 16 06:19:33 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 Jun 2015",
}
@Article{Yang:2015:TMB,
author = "Zhao-Di Yang and Hui Zhang and Hong Zhao and Baozhong
Han",
title = "Trap mechanism based on frontier molecular orbitals of
additives in polyethylene insulators: a theoretical
study and molecular design strategy",
journal = j-IJQC,
volume = "115",
number = "20",
pages = "1483--1489",
day = "15",
month = oct,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24956",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 16 06:19:33 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Jun 2015",
}
@Article{Tapia:2015:QMP,
author = "Orlando Tapia",
title = "Quantum-matter photonic framework perspective of
chemical processes: Entanglement shifts in {HCN\slash
CNH} isomerization",
journal = j-IJQC,
volume = "115",
number = "20",
pages = "1490--1500",
day = "15",
month = oct,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24962",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 16 06:19:33 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Jun 2015",
}
@Article{Mandal:2015:TDN,
author = "Subhajit Mandal and Sudip Pan and Dibakar Deb and
Santanab Giri and Soma Duley and Slavko Radenkovi{\'c}
and David L. Cooper and Patrick Bultinck and Anakuthil
Anoop and Manish Bhattacharjee and Pratim K.
Chattaraj",
title = "Three-dimensional networks containing rectangular
{Sr$_4$} and {Ba$_4$} units: Synthesis, structure,
bonding, and potential application for {Ne} gas
separation",
journal = j-IJQC,
volume = "115",
number = "20",
pages = "1501--1510",
day = "15",
month = oct,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24970",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 16 06:19:33 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Sep 2015",
}
@Article{Heger:2015:LEC,
author = "Matthias Heger and Martin A. Suhm",
title = "Letter to the {Editor}: Comment on: {``Quantum
Confinement in Hydrogen Bond'' by Carlos da Silva dos
Santos, Elso Drigo Filho, and Regina Maria Ricotta,
Int. J. Quantum Chem. 2015, {\bf 115}, 765--770}",
journal = j-IJQC,
volume = "115",
number = "20",
pages = "1510--1511",
day = "15",
month = oct,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24958",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 16 06:19:33 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
note = "See \cite{daSilvadosSantos:2015:QCH} and reply
\cite{daSilvadosSantos:2015:LER}.",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Jun 2015",
}
@Article{daSilvadosSantos:2015:LER,
author = "Carlos {da Silva dos Santos} and Elso D. Filho and
Regina M. Ricotta",
title = "Letter to the {Editor}: Reply to the Comment on:
{``Quantum Confinement in Hydrogen Bond'' by Carlos da
Silva dos Santos, Elso Drigo Filho, and Regina Maria
Ricotta, Int. J. Quantum Chem. 2015, {\bf 115},
765--770}",
journal = j-IJQC,
volume = "115",
number = "20",
pages = "1512--1513",
day = "15",
month = oct,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24960",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 16 06:19:33 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
note = "See \cite{Heger:2015:LEC}.",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 Jun 2015",
}
@Article{Anonymous:2015:CIVy,
author = "Anonymous",
title = "Cover Image, Volume 115, Issue 21",
journal = j-IJQC,
volume = "115",
number = "21",
pages = "i--ii",
day = "5",
month = nov,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25017",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 16 06:19:34 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Sep 2015",
}
@Article{Anonymous:2015:IIu,
author = "Anonymous",
title = "Issue information",
journal = j-IJQC,
volume = "115",
number = "21",
pages = "iii--vi",
day = "5",
month = nov,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24780",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 16 06:19:34 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Sep 2015",
}
@Article{Venkataramanan:2015:CSI,
author = "Natarajan Sathiyamoorthy Venkataramanan and
Ambigapathy Suvitha and Hiroshi Mizuseki and Yoshiyuki
Kawazoe",
title = "Computational study on the interactions of mustard gas
with cucurbituril macrocycles",
journal = j-IJQC,
volume = "115",
number = "21",
pages = "1515--1525",
day = "5",
month = nov,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24964",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 16 06:19:34 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 Jun 2015",
}
@Article{Iqbal:2015:PHN,
author = "Azmat Iqbal and Afaq Ahmad and Raja J. Amjad",
title = "Photodetachment of hydrogen negative ion near
inelastic surfaces: Arbitrary laser polarization
direction",
journal = j-IJQC,
volume = "115",
number = "21",
pages = "1526--1532",
day = "5",
month = nov,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24965",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 16 06:19:34 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 Jun 2015",
}
@Article{Yamabe:2015:DSH,
author = "Shinichi Yamabe and Shoko Yamazaki and Shigeyoshi
Sakaki",
title = "A {DFT} study of hydride transfers to the carbonyl
oxygen of {DDQ}",
journal = j-IJQC,
volume = "115",
number = "21",
pages = "1533--1542",
day = "5",
month = nov,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24967",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 16 06:19:34 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 Jun 2015",
}
@Article{Yahya:2015:PMI,
author = "W. A. Yahya and K. J. Oyewumi and K. D. Sen",
title = "Position and momentum information-theoretic measures
of the pseudoharmonic potential",
journal = j-IJQC,
volume = "115",
number = "21",
pages = "1543--1552",
day = "5",
month = nov,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24971",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 16 06:19:34 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Jul 2015",
}
@Article{Li:2015:SNO,
author = "Weiqi Li and Xin Zhou and Qiang Wang and Zhuang Xiong
and Wei Quan Tian",
title = "Structural, nonlinear optical, and vibration
properties of the {C$_{40}$H$_{10}$} buckybowl modified
with nitrogen atoms",
journal = j-IJQC,
volume = "115",
number = "21",
pages = "1553--1560",
day = "5",
month = nov,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24976",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 16 06:19:34 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Jul 2015",
}
@Article{Bhattacharya:2015:PNO,
author = "Debojit Bhattacharya and Suranjan Shil and Anirban
Misra and Laimutis Bytautas and Douglas J. Klein",
title = "Photomagnetic and nonlinear optical properties in
cis-trans green fluoroprotein chromophore coupled
Bis-imino nitroxide diradicals",
journal = j-IJQC,
volume = "115",
number = "21",
pages = "1561--1572",
day = "5",
month = nov,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24981",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 16 06:19:34 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Jul 2015",
}
@Article{Anonymous:2015:CIVz,
author = "Anonymous",
title = "Cover Image, Volume 115, Issue 22",
journal = j-IJQC,
volume = "115",
number = "22",
pages = "i--ii",
day = "15",
month = nov,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25021",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Oct 19 17:42:58 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 Sep 2015",
}
@Article{Anonymous:2015:IIv,
author = "Anonymous",
title = "Issue information",
journal = j-IJQC,
volume = "115",
number = "22",
pages = "iii--vi",
day = "15",
month = nov,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24781",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Oct 19 17:42:58 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 Sep 2015",
}
@Article{Kar:2015:DPT,
author = "Sabyasachi Kar and Yu-Shu Wang and Wei-Qi Li and
Xiu-Dong Sun",
title = "Dynamic polarizability of two-electron ions under
{Debye} screening",
journal = j-IJQC,
volume = "115",
number = "22",
pages = "1573--1579",
day = "15",
month = nov,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24977",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Oct 19 17:42:58 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Jul 2015",
}
@Article{Esrafili:2015:DRH,
author = "Mehdi D. Esrafili and Fariba Mohammadian-Sabet and
Mohammad Mehdi Baneshi",
title = "The dual role of halogen, chalcogen, and pnictogen
atoms as {Lewis} acid and base: Triangular
{XBr:SHX:PH$_2$ X} complexes {(X = F, Cl, Br,
CN, NC, OH, NH$_2$, and OCH$_3$)}",
journal = j-IJQC,
volume = "115",
number = "22",
pages = "1580--1586",
day = "15",
month = nov,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24987",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Oct 19 17:42:58 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Aug 2015",
}
@Article{Kitamura:2015:SHE,
author = "Hikaru Kitamura",
title = "Spherical-harmonics expansion method for
density-matrix simulations of quantum electron dynamics
in continuum states",
journal = j-IJQC,
volume = "115",
number = "22",
pages = "1587--1596",
day = "15",
month = nov,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24988",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Oct 19 17:42:58 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Aug 2015",
}
@Article{Liu:2015:FPC,
author = "Shixue Liu and Takayoshi Ishimoto and Michihisa
Koyama",
title = "First-principles calculation of {OH$^-$ \slash OH}
adsorption on gold nanoparticles",
journal = j-IJQC,
volume = "115",
number = "22",
pages = "1597--1605",
day = "15",
month = nov,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24989",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Oct 19 17:42:58 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Aug 2015",
}
@Article{Wang:2015:CST,
author = "Cuihong Wang and Yue Jiang and Guangwu Yang",
title = "Comprehensive study of threonine adsorption on carbon
nanotube: a dispersion complemented density functional
theory-based treatment",
journal = j-IJQC,
volume = "115",
number = "22",
pages = "1606--1612",
day = "15",
month = nov,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24991",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Oct 19 17:42:58 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Aug 2015",
}
@Article{Nochebuena:2015:VWI,
author = "Jorge Nochebuena and Ana Ram{\'\i}rez and Joel Ireta",
title = "On the {van der Waals} interactions and the stability
of polypeptide chains in helical conformations",
journal = j-IJQC,
volume = "115",
number = "22",
pages = "1613--1620",
day = "15",
month = nov,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24993",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Oct 19 17:42:58 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 Aug 2015",
}
@Article{Xu:2015:TII,
author = "Chang Xu and Longjiu Cheng and Jinlong Yang",
title = "Theoretical investigation on icosahedral
{C$_{60}$(FeCp)$_{12}$}: a hybrid of {C$_{60}$} and
ferrocene",
journal = j-IJQC,
volume = "115",
number = "22",
pages = "1621--1628",
day = "15",
month = nov,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24995",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Oct 19 17:42:58 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Aug 2015",
}
@Article{Anonymous:2015:CIVaa,
author = "Anonymous",
title = "Cover Image, Volume 115, Issue 23",
journal = j-IJQC,
volume = "115",
number = "23",
pages = "i--ii",
day = "5",
month = dec,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25025",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Oct 19 17:42:59 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 Oct 2015",
}
@Article{Anonymous:2015:CIVab,
author = "Anonymous",
title = "Cover Image, Volume 115, Issue 23",
journal = j-IJQC,
volume = "115",
number = "23",
pages = "iii--iv",
day = "5",
month = dec,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25023",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Oct 19 17:42:59 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 Oct 2015",
}
@Article{Anonymous:2015:IIw,
author = "Anonymous",
title = "Issue information",
journal = j-IJQC,
volume = "115",
number = "23",
pages = "v--viii",
day = "5",
month = dec,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24782",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Oct 19 17:42:59 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 Oct 2015",
}
@Article{Finzel:2015:SAP,
author = "Kati Finzel",
title = "A simple approximation for the {Pauli} potential
yielding self-consistent electron densities exhibiting
proper atomic shell structure",
journal = j-IJQC,
volume = "115",
number = "23",
pages = "1629--1634",
day = "5",
month = dec,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24986",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Oct 19 17:42:59 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 Aug 2015",
}
@Article{Quapp:2015:ESP,
author = "Wolfgang Quapp and Josep Maria Bofill",
title = "Embedding of the saddle point of index two on the
{PES} of the ring opening of cyclobutene",
journal = j-IJQC,
volume = "115",
number = "23",
pages = "1635--1649",
day = "5",
month = dec,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24996",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Oct 19 17:42:59 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 Aug 2015",
}
@Article{Fortenberry:2015:OCU,
author = "Ryan C. Fortenberry and Russell Thackston",
title = "Optimal cloud use of quartic force fields: the first
purely commercial cloud computing based study for
rovibrational analysis of {SiCH$^-$}",
journal = j-IJQC,
volume = "115",
number = "23",
pages = "1650--1657",
day = "5",
month = dec,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24997",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Oct 19 17:42:59 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 Aug 2015",
}
@Article{Zhang:2015:ORR,
author = "Xiang Zhang",
title = "Origins of regioselectivity in radical arylation of
aniline: a computational study",
journal = j-IJQC,
volume = "115",
number = "23",
pages = "1658--1667",
day = "5",
month = dec,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25003",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Oct 19 17:42:59 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 Sep 2015",
}
@Article{Denis:2015:BPV,
author = "Pablo A. Denis and Federico Iribarne",
title = "Buckycatcher polymer versus fullerene-buckycatcher
complex: {Which} is stronger?",
journal = j-IJQC,
volume = "115",
number = "23",
pages = "1668--1672",
day = "5",
month = dec,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25004",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Oct 19 17:42:59 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 Sep 2015",
}
@Article{Azadi:2015:RVB,
author = "Sam Azadi and Ranber Singh and Thoms D. K{\"u}hne",
title = "Resonating valence bond quantum {Monte Carlo}:
Application to the ozone molecule",
journal = j-IJQC,
volume = "115",
number = "23",
pages = "1673--1677",
day = "5",
month = dec,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25005",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Oct 19 17:42:59 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Sep 2015",
}
@Article{Jenkins:2015:BST,
author = "Samantha Jenkins and Julio R. Maza and Tianlv Xu and
Dong Jiajun and Steven R. Kirk",
title = "Biphenyl: a stress tensor and vector-based perspective
explored within the quantum theory of atoms in
molecules",
journal = j-IJQC,
volume = "115",
number = "23",
pages = "1678--1690",
day = "5",
month = dec,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25006",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Oct 19 17:42:59 MDT 2015",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 Sep 2015",
}
@Article{Anonymous:2015:CIVac,
author = "Anonymous",
title = "Cover Image, Volume 115, Issue 24",
journal = j-IJQC,
volume = "115",
number = "24",
pages = "i--ii",
day = "15",
month = dec,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25036",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Feb 8 11:13:09 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 Oct 2015",
}
@Article{Anonymous:2015:IIx,
author = "Anonymous",
title = "Issue information",
journal = j-IJQC,
volume = "115",
number = "24",
pages = "iii--vi",
day = "15",
month = dec,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24783",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Feb 8 11:13:09 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 Oct 2015",
}
@Article{Jorgensen:2015:GCV,
author = "Flemming J{\o}rgensen",
title = "Geometry of the canonical {Van Vleck} transformation",
journal = j-IJQC,
volume = "115",
number = "24",
pages = "1691--1708",
day = "15",
month = dec,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24992",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Feb 8 11:13:09 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Sep 2015",
}
@Article{Rybakov:2015:CZF,
author = "Andrey A. Rybakov and Ilya A. Bryukhanov and Alexander
V. Larin and Georgy M. Zhidomirov",
title = "Carbonates in zeolites: Formation, properties,
reactivity",
journal = j-IJQC,
volume = "115",
number = "24",
pages = "1709--1717",
day = "15",
month = dec,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24994",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Feb 8 11:13:09 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 Sep 2015",
}
@Article{Determan:2015:SPT,
author = "John J. Determan and Salvador Moncho and Edward N.
Brothers and Benjamin G. Janesko",
title = "Simulating periodic trends in the structure and
catalytic activity of coinage metal nanoribbons",
journal = j-IJQC,
volume = "115",
number = "24",
pages = "1718--1725",
day = "15",
month = dec,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24998",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Feb 8 11:13:09 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 Aug 2015",
}
@Article{Bielinska-Waz:2015:SMG,
author = "Dorota Bieli{\'n}ska-W{\k{a}}{\.z}",
title = "Statistical method of generating envelopes of the
electronic hot bands",
journal = j-IJQC,
volume = "115",
number = "24",
pages = "1726--1732",
day = "15",
month = dec,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25007",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Feb 8 11:13:09 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Sep 2015",
}
@Article{Kar:2015:FAN,
author = "Susmita Kar and Ramon Carb{\'o}-Dorca and Pratim K.
Chattaraj",
title = "{Fermi} accelerator: a new insight from quantum theory
of motion",
journal = j-IJQC,
volume = "115",
number = "24",
pages = "1733--1738",
day = "15",
month = dec,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25009",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Feb 8 11:13:09 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 Sep 2015",
}
@Article{Ahubelem:2015:FBC,
author = "Nwakamma Ahubelem and Kalpit Shah and Behdad
Moghtaderi and Alister J. Page",
title = "Formation of benzofuran and chlorobenzofuran from
1,3-dichloropropene: a quantum chemical investigation",
journal = j-IJQC,
volume = "115",
number = "24",
pages = "1739--1745",
day = "15",
month = dec,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25010",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Feb 8 11:13:09 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Sep 2015",
}
@Article{Yang:2015:SZP,
author = "Gang Yang and Chang Zhu and Lijun Zhou",
title = "Stabilization of zwitterionic proline by {DMSO}",
journal = j-IJQC,
volume = "115",
number = "24",
pages = "1746--1752",
day = "15",
month = dec,
year = "2015",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25012",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Feb 8 11:13:09 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 Sep 2015",
}
@Article{Anonymous:2016:CIVa,
author = "Anonymous",
title = "Cover Image, Volume 116, Issue 1",
journal = j-IJQC,
volume = "116",
number = "1",
pages = "i--i",
day = "5",
month = jan,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25042",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Feb 8 11:13:09 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 Nov 2015",
}
@Article{Anonymous:2016:IIa,
author = "Anonymous",
title = "Issue information",
journal = j-IJQC,
volume = "116",
number = "1",
pages = "ii--vi",
day = "5",
month = jan,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25058",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Feb 8 11:13:09 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 Nov 2015",
}
@Article{Xu:2016:QTE,
author = "Feng Xu and Lei Zhang and Liyun Jiang and Lifu Bao and
Hao Meng",
title = "Quantum tunneling effect in entanglement dynamics",
journal = j-IJQC,
volume = "116",
number = "1",
pages = "7--12",
day = "5",
month = jan,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25013",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Feb 8 11:13:09 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Oct 2015",
}
@Article{Ramirez-Montes:2016:TPE,
author = "Luz Ram{\'\i}rez-Montes and William
L{\'o}pez-P{\'e}rez and Alvaro Gonz{\'a}lez-Garc{\'\i}a
and Rafael Gonz{\'a}lez-Hern{\'a}ndez",
title = "Theoretical prediction of the electronic and
thermodynamic properties of {YN--ZrN} solid solutions",
journal = j-IJQC,
volume = "116",
number = "1",
pages = "13--20",
day = "5",
month = jan,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25014",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Feb 8 11:13:09 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Sep 2015",
}
@Article{Jorge:2016:CBO,
author = "Francisco E. Jorge and Amanda Z. de Oliveira and
Thiago P. Silva",
title = "{CAM--B3LYP} optical rotations at different
wavelengths: Comparison with {CCSD} results",
journal = j-IJQC,
volume = "116",
number = "1",
pages = "21--26",
day = "5",
month = jan,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25015",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Feb 8 11:13:09 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Sep 2015",
}
@Article{Dimic:2016:CPC,
author = "Du{\v{s}}an Dimi{\'c} and Milena Petkovi{\'c}",
title = "Control of a photoswitching chelator by metal ions:
{DFT}, {NBO}, and {QTAIM} analysis",
journal = j-IJQC,
volume = "116",
number = "1",
pages = "27--34",
day = "5",
month = jan,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25018",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Feb 8 11:13:09 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 Sep 2015",
}
@Article{Ozkaya:2016:CTF,
author = "Sibel Ozkaya and Gokcen Birlik Demirel",
title = "Chemisorption of thiol-functionalized metallocene
molecules on {Si(111)--Ag$ \sqrt {3} \times \sqrt {3}
$} surface: a density functional theory study",
journal = j-IJQC,
volume = "116",
number = "1",
pages = "35--41",
day = "5",
month = jan,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25020",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Feb 8 11:13:09 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Sep 2015",
}
@Article{Zhu:2016:RMZ,
author = "Bao-Lin Zhu and Xian-Yong Pang and Gui-Chang Wang",
title = "Reaction mechanism and {Z}-selectivity for chelated
{Ru}-catalyzed {AROCM} of endic anhydride and propene:
{A DFT} study",
journal = j-IJQC,
volume = "116",
number = "1",
pages = "35--41",
day = "5",
month = jan,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25033",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Feb 8 11:13:09 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 Nov 2015",
}
@Article{OReilly:2016:DHA,
author = "Robert J. O'Reilly and Amir Karton",
title = "A dataset of highly accurate homolytic {N\singlebond
Br} bond dissociation energies obtained by means of
{W2} theory",
journal = j-IJQC,
volume = "116",
number = "1",
pages = "52--60",
day = "5",
month = jan,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25024",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Feb 8 11:13:09 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Oct 2015",
}
@Article{Anonymous:2016:CIVb,
author = "Anonymous",
title = "Cover Image, Volume 116, Issue 2",
journal = j-IJQC,
volume = "116",
number = "2",
pages = "i--i",
day = "15",
month = jan,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25052",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Feb 8 11:13:10 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 Dec 2015",
}
@Article{Anonymous:2016:IIb,
author = "Anonymous",
title = "Issue information",
journal = j-IJQC,
volume = "116",
number = "2",
pages = "61--66",
day = "15",
month = jan,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25053",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Feb 8 11:13:10 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 Dec 2015",
}
@Article{Sen:2016:HBE,
author = "Anik Sen and Pavlin D. Mitev and Anders Eriksson and
Kersti Hermansson",
title = "{H}-bond and electric field correlations for water in
highly hydrated crystals",
journal = j-IJQC,
volume = "116",
number = "2",
pages = "67--80",
day = "15",
month = jan,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25022",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Feb 8 11:13:10 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 Dec 2015",
}
@Article{Ikot:2016:SSM,
author = "Akpan N. Ikot and Eno J. Ibanga and Hassan
Hassanabadi",
title = "Scattering state of the multiparameter potential with
an improved approximation for the centrifugal term in
{$D$}-dimensions",
journal = j-IJQC,
volume = "116",
number = "2",
pages = "81--87",
day = "15",
month = jan,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25026",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Feb 8 11:13:10 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Oct 2015",
}
@Article{Ding:2016:MDS,
author = "Xiong Ding and Rui-Jun Gou and Fu-De Ren and Fa Liu
and Shu-Hai Zhang and Hong-Fei Gao",
title = "Molecular dynamics simulation and density functional
theory insight into the cocrystal explosive of
hexaazaisowurtzitane\slash nitroguanidine",
journal = j-IJQC,
volume = "116",
number = "2",
pages = "88--96",
day = "15",
month = jan,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25027",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Feb 8 11:13:10 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Oct 2015",
}
@Article{Ding:2016:CLI,
author = "Wenhui Ding and Xueling Lei and Chuying Ouyang",
title = "Coordination of lithium ion with ethylene carbonate
electrolyte solvent: a computational study",
journal = j-IJQC,
volume = "116",
number = "2",
pages = "97--102",
day = "15",
month = jan,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25028",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Feb 8 11:13:10 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Oct 2015",
}
@Article{Fominykh:2016:CAD,
author = "Olga D. Fominykh and Anastasiya V. Sharipova and
Marina Yu. Balakina",
title = "The choice of appropriate density functional for the
calculation of static first hyperpolarizability of
azochromophores and stacking dimers",
journal = j-IJQC,
volume = "116",
number = "2",
pages = "103--112",
day = "15",
month = jan,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25029",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Feb 8 11:13:10 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Oct 2015",
}
@Article{Balaban:2016:ECA,
author = "Alexandru T. Balaban and Debojit Bhattacharya and
Douglas J. Klein and Yenni P. Ortiz",
title = "Energies for cyclic and acyclic aggregations of
adamantane and diamantane units sharing vertices,
edges, or six-membered rings",
journal = j-IJQC,
volume = "116",
number = "2",
pages = "113--122",
day = "15",
month = jan,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25031",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Feb 8 11:13:10 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Oct 2015",
}
@Article{Tachikawa:2016:DIM,
author = "Hiroto Tachikawa and Hiroshi Kawabata",
title = "Direct ab-initio molecular dynamics study on the
radiation effects on catalytic triad composed of
{Ser-His-Glu} residues",
journal = j-IJQC,
volume = "116",
number = "2",
pages = "123--129",
day = "15",
month = jan,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25032",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Feb 8 11:13:10 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Oct 2015",
}
@Article{Anonymous:2016:CIVc,
author = "Anonymous",
title = "Cover Image, Volume 116, Issue 3",
journal = j-IJQC,
volume = "116",
number = "3",
pages = "i--i",
day = "5",
month = feb,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25069",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Feb 8 11:13:10 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 Dec 2015",
}
@Article{Anonymous:2016:IIc,
author = "Anonymous",
title = "Issue information",
journal = j-IJQC,
volume = "116",
number = "3",
pages = "131--136",
day = "5",
month = feb,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25070",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Feb 8 11:13:10 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 Dec 2015",
}
@Article{Tchougreeff:2016:RSS,
author = "Andrei L. Tchougr{\'e}eff",
title = "Reviews: Several stories from theoretical chemistry
with some {Russian} flavor and implications for
theorems of chemistry, vagueness of its concepts,
fuzziness of its definitions, iconicity of its
language, and peculiarities of its nomenclature",
journal = j-IJQC,
volume = "116",
number = "3",
pages = "137--160",
day = "5",
month = feb,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25050",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Feb 8 11:13:10 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 Dec 2015",
}
@Article{Shchegoleva:2016:RPE,
author = "Lyudmila N. Shchegoleva and Irina V. Beregovaya",
title = "Reviews: Potential energy surface as a key to
understanding the structure and properties of
short-living radical ions of cyclic organic molecules",
journal = j-IJQC,
volume = "116",
number = "3",
pages = "161--173",
day = "5",
month = feb,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24999",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Feb 8 11:13:10 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 Aug 2015",
}
@Article{Dyachkov:2016:RLA,
author = "Pavel N. D'yachkov",
title = "Reviews: Linear augmented cylindrical wave method for
nanotubes electronic structure",
journal = j-IJQC,
volume = "116",
number = "3",
pages = "174--188",
day = "5",
month = feb,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25000",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Feb 8 11:13:10 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Sep 2015",
}
@Article{Nazmutdinov:2016:RME,
author = "Renat R. Nazmutdinov and Michael D. Bronshtein and
Tamara T. Zinkicheva and Dmitrii V. Glukhov",
title = "Reviews: Modeling of electron transfer across
electrochemical interfaces: State-of-the art and
challenges for quantum and computational chemistry",
journal = j-IJQC,
volume = "116",
number = "3",
pages = "189--201",
day = "5",
month = feb,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25035",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Feb 8 11:13:10 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 Nov 2015",
}
@Article{Dolin:2016:RPQ,
author = "S. P. Dolin and T. Yu. Mikhailova and N. N.
Breslavskaya and A. A. Levin",
title = "Reviews: On the possibility of quantum-chemical
cluster approach to the description of structural phase
transition in {H}-bonded materials on the example of
{KDP}",
journal = j-IJQC,
volume = "116",
number = "3",
pages = "202--210",
day = "5",
month = feb,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25037",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Feb 8 11:13:10 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Oct 2015",
}
@Article{Abarenkov:2016:TRW,
author = "I. V. Abarenkov and M. A. Boyko",
title = "Tutorial Reviews: Wave-function-based embedding
potential for ion-covalent crystals",
journal = j-IJQC,
volume = "116",
number = "3",
pages = "211--236",
day = "5",
month = feb,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25041",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Feb 8 11:13:10 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 Nov 2015",
}
@Article{Astakhov:2016:PIA,
author = "Andrey A. Astakhov and Adam I. Stash and Vladimir G.
Tsirelson",
title = "Perspective: Improving approximate determination of
the noninteracting electronic kinetic energy density
from electron density",
journal = j-IJQC,
volume = "116",
number = "3",
pages = "237--246",
day = "5",
month = feb,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24957",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Feb 8 11:13:10 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Jun 2015",
}
@Article{Zakharov:2016:EEC,
author = "A. Yu. Zakharov",
title = "Exact equation for classical many-body systems:
Passage from dynamics to equilibrium",
journal = j-IJQC,
volume = "116",
number = "3",
pages = "247--251",
day = "5",
month = feb,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25008",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Feb 8 11:13:10 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 Sep 2015",
}
@Article{Anonymous:2016:CIVd,
author = "Anonymous",
title = "Cover Image, Volume 116, Issue 4",
journal = j-IJQC,
volume = "116",
number = "4",
pages = "i--i",
day = "15",
month = feb,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25078",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Feb 8 11:13:10 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Jan 2016",
}
@Article{Anonymous:2016:IId,
author = "Anonymous",
title = "Issue information",
journal = j-IJQC,
volume = "116",
number = "4",
pages = "253--257",
day = "15",
month = feb,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25079",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Feb 8 11:13:10 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Jan 2016",
}
@Article{Minyaev:2016:PSD,
author = "Ruslan M. Minyaev and Andrey G. Starikov and Vladimir
I. Minkin",
title = "Perspectives: Supermolecular design: From molecules to
solid states",
journal = j-IJQC,
volume = "116",
number = "4",
pages = "259--264",
day = "15",
month = feb,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25019",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Feb 8 11:13:10 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 Sep 2015",
}
@Article{Tokmachev:2016:PPG,
author = "Andrey M. Tokmachev",
title = "Perspectives: Perspectives of geminal methods for
large molecular systems",
journal = j-IJQC,
volume = "116",
number = "4",
pages = "265--269",
day = "15",
month = feb,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24963",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Feb 8 11:13:10 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 Jun 2015",
}
@Article{Bulusheva:2016:RMB,
author = "L. G. Bulusheva and O. V. Sedelnikova and A. V.
Okotrub",
title = "Reviews: Many-body effects in optical response of
graphene-based structures",
journal = j-IJQC,
volume = "116",
number = "4",
pages = "270--281",
day = "15",
month = feb,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25046",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Feb 8 11:13:10 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Nov 2015",
}
@Article{Tchougreeff:2016:REH,
author = "Andrei L. Tchougr{\'e}eff and Alexander V. Soudackov
and Jan van Leusen and Paul K{\"o}gerler and
Klaus-Dieter Becker and Richard Dronskowski",
title = "Reviews: Effective {Hamiltonian} crystal field:
Present status and applications to iron compounds",
journal = j-IJQC,
volume = "116",
number = "4",
pages = "282--294",
day = "15",
month = feb,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25016",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Feb 8 11:13:10 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 Oct 2015",
}
@Article{Golubeva:2016:RQC,
author = "Elena N. Golubeva and Oleg I. Gromov and Georgy M.
Zhidomirov and Ekaterina M. Zubanova",
title = "Reviews: Quantum chemistry of organocuprates as
intermediates of catalytic and photochemical
reactions",
journal = j-IJQC,
volume = "116",
number = "4",
pages = "295--300",
day = "15",
month = feb,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24982",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Feb 8 11:13:10 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Jul 2015",
}
@Article{Mosyagin:2016:RGR,
author = "Nikolai S. Mosyagin and Andrei V. Zaitsevskii and
Leonid V. Skripnikov and Anatoly V. Titov",
title = "Reviews: Generalized relativistic effective core
potentials for actinides",
journal = j-IJQC,
volume = "116",
number = "4",
pages = "301--315",
day = "15",
month = feb,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24978",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Feb 8 11:13:10 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 Aug 2015",
}
@Article{Dyachkov:2016:ISD,
author = "Pavel D'yachkov and Dmitry Makaev",
title = "Ab initio spin-dependent band structures of carbon
nanotubes",
journal = j-IJQC,
volume = "116",
number = "4",
pages = "316--324",
day = "15",
month = feb,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25030",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Feb 8 11:13:10 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 Oct 2015",
}
@Article{Osmushko:2016:ADM,
author = "Ivan S. Osmushko and Vitaliy I. Vovna and Sergey A.
Tikhonov and Yuriy V. Chizhov and Irina V. Krauklis",
title = "Application of {DFT} for the modeling of the valence
region photoelectron spectra of boron and $d$-element
complexes and macromolecules",
journal = j-IJQC,
volume = "116",
number = "4",
pages = "325--332",
day = "15",
month = feb,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25011",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Feb 8 11:13:10 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Sep 2015",
}
@Article{Anonymous:2016:CIVe,
author = "Anonymous",
title = "Cover Image, Volume 116, Issue 5",
journal = j-IJQC,
volume = "116",
number = "5",
pages = "i--i",
day = "5",
month = mar,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25085",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Feb 8 11:13:11 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 Jan 2016",
}
@Article{Anonymous:2016:IIe,
author = "Anonymous",
title = "Issue information",
journal = j-IJQC,
volume = "116",
number = "5",
pages = "333--337",
day = "5",
month = mar,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25086",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Feb 8 11:13:11 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 Jan 2016",
}
@Article{Siddiqui:2016:IIB,
author = "Shamoon Ahmad Siddiqui and Ali Al-Hajry and M. S.
Al-Assiri",
title = "Ab initio investigation of 2,{2$ \prime
$}-bis(4-trifluoromethylphenyl)-5,5{$ \prime
$}-bithiazole for the design of efficient organic
field-effect transistors",
journal = j-IJQC,
volume = "116",
number = "5",
pages = "339--345",
day = "5",
month = mar,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25034",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Feb 8 11:13:11 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Oct 2015",
}
@Article{Soltani:2016:EMP,
author = "Abdelhamid Soltani and Abdel-Ghani Boudjahem and
Mohammed Bettahar",
title = "Electronic and magnetic properties of small {Rh$_n$Ca}
($ n = 1$--$9$) clusters: a {DFT} study",
journal = j-IJQC,
volume = "116",
number = "5",
pages = "346--356",
day = "5",
month = mar,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25038",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Feb 8 11:13:11 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Nov 2015",
}
@Article{Zhang:2016:SNU,
author = "Jing Zhang and Andrew L. Weisman and Patrick Saitta
and Richard A. Friesner",
title = "Software News \& Updates: Efficient simulation of
large materials clusters using the {Jaguar} quantum
chemistry program: Parallelization and wavefunction
initialization",
journal = j-IJQC,
volume = "116",
number = "5",
pages = "357--368",
day = "5",
month = mar,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25043",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Feb 8 11:13:11 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 Dec 2015",
}
@Article{Bushnell:2016:ISD,
author = "Eric A. C. Bushnell and Russell J. Boyd",
title = "Identifying similarities and differences between
analogous bisdithiolene and bisdiselenolene complexes:
a computational study",
journal = j-IJQC,
volume = "116",
number = "5",
pages = "369--376",
day = "5",
month = mar,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25044",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Feb 8 11:13:11 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Nov 2015",
}
@Article{Sadhukhan:2016:DEM,
author = "M. Sadhukhan and Amlan K. Roy and P. K. Panigrahi and
B. M. Deb",
title = "Dynamics of electronic motion in hydrogen atom under
parallel strong oscillating magnetic field and intense
laser fields",
journal = j-IJQC,
volume = "116",
number = "5",
pages = "377--387",
day = "5",
month = mar,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25045",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Feb 8 11:13:11 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Nov 2015",
}
@Article{Ding:2016:PEO,
author = "Kaining Ding and Lili Wen and Lintao Xu and Huadeng Wu
and Yiguang Ye and Yongfan Zhang",
title = "Predicting the electronic and optical properties of
{IB} metals doped monoclinic {BiVO$_4$}: First
principle calculations",
journal = j-IJQC,
volume = "116",
number = "5",
pages = "388--395",
day = "5",
month = mar,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25051",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Feb 8 11:13:11 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 Dec 2015",
}
@Article{Ma:2016:EPP,
author = "Nana Ma and Shujun Li and Likai Yan and Wenyong Wang
and Yongqing Qiu and Guisheng Zhang",
title = "Electronic properties of polyoxometalate derivatives
{[(C$_2$B$_9$H$_{11}$) M'M$_5$O$_{18}$]$^{n-}$ (M' =
Ti$^{IV}$, Mo$^{VI}$, W$^{VI}$; M = Mo$^{VI}$,
W$^{VI}$)}: Protonation, Electronic Spectra, and Redox
Properties",
journal = j-IJQC,
volume = "116",
number = "5",
pages = "396--404",
day = "5",
month = mar,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25054",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Feb 8 11:13:11 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Dec 2015",
}
@Article{Anonymous:2016:CIVf,
author = "Anonymous",
title = "Cover Image, Volume 116, Issue 6",
journal = j-IJQC,
volume = "116",
number = "6",
pages = "i--i",
day = "15",
month = mar,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25098",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Feb 8 11:13:11 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 Jan 2016",
}
@Article{Anonymous:2016:IIf,
author = "Anonymous",
title = "Issue information",
journal = j-IJQC,
volume = "116",
number = "6",
pages = "405--409",
day = "15",
month = mar,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25099",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Feb 8 11:13:11 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 Jan 2016",
}
@Article{Samanta:2016:QMS,
author = "Pabitra Narayan Samanta and Kalyan Kumar Das",
title = "{QM\slash MM} study of the interaction between zigzag
{SnC} nanotube and small toxic gas molecules",
journal = j-IJQC,
volume = "116",
number = "6",
pages = "411--420",
day = "15",
month = mar,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25055",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Feb 8 11:13:11 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 Dec 2015",
}
@Article{Zhao:2016:DFC,
author = "Run-Ning Zhao and Rui Chen and Fan Gu and Yan-Hong
Yuan and Ju-Guang Han",
title = "A density functional computational investigation on
electronic properties of the stable irregular boron
fullerenes with 20--56 atoms",
journal = j-IJQC,
volume = "116",
number = "6",
pages = "421--427",
day = "15",
month = mar,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25056",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Feb 8 11:13:11 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Dec 2015",
}
@Article{Yang:2016:SQP,
author = "Ciann-Dong Yang and Chia-Hung Wei",
title = "Synthesizing quantum probability by a single chaotic
complex-valued trajectory",
journal = j-IJQC,
volume = "116",
number = "6",
pages = "428--437",
day = "15",
month = mar,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25059",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Feb 8 11:13:11 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Dec 2015",
}
@Article{Gao:2016:TSM,
author = "Xu Gao and Li-Juan Zhao and Dong-Lai Wang",
title = "Theoretical study on monometallic cyanide cluster
fullerenes {YCN@C$_{72}$}",
journal = j-IJQC,
volume = "116",
number = "6",
pages = "438--443",
day = "15",
month = mar,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25062",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Feb 8 11:13:11 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Dec 2015",
}
@Article{Sahin:2016:CCI,
author = "Sevgi {\c{S}}ahin and Erdi A. Bleda and Zikri Altun
and Carl Trindle",
title = "Computational characterization of isomeric
{C$_4$H$_2$O} systems: Thermochemistry, vibrational
frequencies, and optical spectra for butatrienone,
ethynyl ketene, butadiynol, and triafulvenone",
journal = j-IJQC,
volume = "116",
number = "6",
pages = "444--451",
day = "15",
month = mar,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25063",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Feb 8 11:13:11 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Dec 2015",
}
@Article{Daud:2016:FDQ,
author = "Mohammad Noh Daud",
title = "Full-dimensional quantum molecular dynamics
calculations of the rovibrationally mediated {X 1A$
\prime $ 2 1A$^{\prime \prime }$} transition of nitrous
oxide",
journal = j-IJQC,
volume = "116",
number = "6",
pages = "452--468",
day = "15",
month = mar,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25065",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Feb 8 11:13:11 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Jan 2016",
}
@Article{Theophilou:2016:SEP,
author = "Andreas K. Theophilou and Vitaly N. Glushkov",
title = "Subspace effective potential theory for configuration
interaction",
journal = j-IJQC,
volume = "116",
number = "6",
pages = "469--475",
day = "15",
month = mar,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25067",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Feb 8 11:13:11 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Jan 2016",
}
@Article{He:2016:GCR,
author = "Ping-An He and Suning Xu and Qi Dai and Yuhua Yao",
title = "A generalization of {CGR} representation for analyzing
and comparing protein sequences",
journal = j-IJQC,
volume = "116",
number = "6",
pages = "476--482",
day = "15",
month = mar,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25068",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Feb 8 11:13:11 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Jan 2016",
}
@Article{Anonymous:2016:CIVg,
author = "Anonymous",
title = "Cover Image, Volume 116, Issue 7",
journal = j-IJQC,
volume = "116",
number = "7",
pages = "i--i",
day = "5",
month = apr,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25110",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Mar 8 07:20:45 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 Feb 2016",
}
@Article{Anonymous:2016:IIg,
author = "Anonymous",
title = "Issue information",
journal = j-IJQC,
volume = "116",
number = "7",
pages = "483--488",
day = "5",
month = apr,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25111",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Mar 8 07:20:45 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 Feb 2016",
}
@Article{Diniakhmetova:2016:QCM,
author = "Diana Radikovna Diniakhmetova and Anna Konstantinovna
Friesen and Sergey Viktorovich Kolesov",
title = "Quantum chemical modeling of the addition reactions of
$1$-$n$-phenylpropyl radicals to {C$_{60}$} fullerene",
journal = j-IJQC,
volume = "116",
number = "7",
pages = "489--496",
day = "5",
month = apr,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25071",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Mar 8 07:20:45 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Jan 2016",
}
@Article{daSilva:2016:ECE,
note = "See \cite{Cruz:2016:LEC,daSilva:2016:LER}.",
author = "Josimar Fernando da Silva and Fabr{\'\i}cio Ramos
Silva and Elso Drigo Filho",
title = "The effect of confinement on the electronic energy and
polarizability of a hydrogen molecular ion",
journal = j-IJQC,
volume = "116",
number = "7",
pages = "497--503",
day = "5",
month = apr,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25084",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Mar 8 07:20:45 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Jan 2016",
}
@Article{Nozaki:2016:TSA,
author = "Hiroo Nozaki and Kazuhide Ichikawa and Akitomo
Tachibana",
title = "Theoretical study of atoms by the electronic kinetic
energy density and stress tensor density",
journal = j-IJQC,
volume = "116",
number = "7",
pages = "504--514",
day = "5",
month = apr,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25073",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Mar 8 07:20:45 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Jan 2016",
}
@Article{Zhang:2016:DFT,
author = "Guohua Zhang and Yun Chen and Weiyu Xie and Fang Liu
and Chuntian Chen",
title = "Density functional theory study on the possibility of
{Si-}, {Ge-}, and {Sn}-doped carbon nanotubes as
efficient support materials for platinum",
journal = j-IJQC,
volume = "116",
number = "7",
pages = "515--523",
day = "5",
month = apr,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25074",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Mar 8 07:20:45 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Jan 2016",
}
@Article{Srivastava:2016:SBL,
author = "Ambrish Kumar Srivastava and Neeraj Misra",
title = "Structures and basicity of {Li$_N$OH} ({$ N =
1$}--{$5$}) species",
journal = j-IJQC,
volume = "116",
number = "7",
pages = "524--528",
day = "5",
month = apr,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25075",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Mar 8 07:20:45 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Jan 2016",
}
@Article{Esrafili:2016:HCC,
author = "Mehdi D. Esrafili and Fariba Mohammadian-Sabet",
title = "Homonuclear chalcogen-chalcogen bond interactions in
complexes pairing {YO$_3$} and {YHX} molecules {(Y = S,
Se; X = H, Cl, Br, CCH, NC, OH, OCH$_3$)}: Influence of
substitution and cooperativity",
journal = j-IJQC,
volume = "116",
number = "7",
pages = "529--536",
day = "5",
month = apr,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25076",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Mar 8 07:20:45 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Jan 2016",
}
@Article{Pandey:2016:TIR,
author = "Krishna K. Pandey",
title = "Theoretical insights into the relative bonding of
normal and abnormal {$N$}-heterocyclic carbenes in
{[PdCl$_2$ (NHC$^R$)$_2$]} and {[PdCl$_2$
(NHC$^R$)(aNHC$^R$)] (R = H, Ph, Mes)}",
journal = j-IJQC,
volume = "116",
number = "7",
pages = "537--546",
day = "5",
month = apr,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25077",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Mar 8 07:20:45 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Jan 2016",
}
@Article{Paranthaman:2016:RMO,
author = "Selvarengan Paranthaman and Jiwon Moon and Kiryong
Hong and Jeongho Kim and Dong Eon Kim and Joonghan Kim
and Tae Kyu Kim",
title = "Reactivity of molecular oxygen with aluminum clusters:
Density functional and Ab Initio molecular dynamics
simulation study",
journal = j-IJQC,
volume = "116",
number = "7",
pages = "547--554",
day = "5",
month = apr,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25080",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Mar 8 07:20:45 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Jan 2016",
}
@Article{Anonymous:2016:CIVh,
author = "Anonymous",
title = "Cover Image, Volume 116, Issue 8",
journal = j-IJQC,
volume = "116",
number = "8",
pages = "i--i",
day = "15",
month = apr,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25126",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Mar 8 07:20:45 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Mar 2016",
}
@Article{Anonymous:2016:CIVi,
author = "Anonymous",
title = "Cover Image, Volume 116, Issue 8",
journal = j-IJQC,
volume = "116",
number = "8",
pages = "ii--ii",
day = "15",
month = apr,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25129",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Mar 8 07:20:45 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Mar 2016",
}
@Article{Anonymous:2016:IIh,
author = "Anonymous",
title = "Issue information",
journal = j-IJQC,
volume = "116",
number = "8",
pages = "555--560",
day = "15",
month = apr,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25127",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Mar 8 07:20:45 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Mar 2016",
}
@Article{Lee:2016:ETC,
author = "Jin Yong Lee and Yousung Jung",
title = "Editorial: Theoretical chemistry in {Korea}:
{Professor Yoon Sup Lee} and the early stages of
theoretical chemistry in {Korea}",
journal = j-IJQC,
volume = "116",
number = "8",
pages = "561--562",
day = "15",
month = apr,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25112",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Mar 8 07:20:45 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Mar 2016",
}
@Article{Kim:2016:PPD,
author = "Jaehoon Kim and Yousung Jung",
title = "Perspectives: a perspective on the density matrix
purification for linear scaling electronic structure
calculations",
journal = j-IJQC,
volume = "116",
number = "8",
pages = "563--568",
day = "15",
month = apr,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25048",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Mar 8 07:20:45 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
note = "See corrigendum \cite{Kim:2016:CPD}.",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 Dec 2015",
}
@Article{Poloni:2016:PTG,
author = "Roberta Poloni and Jihan Kim",
title = "Perspectives: Thermodynamics of gas adsorption in
{MOFs} using Ab Initio calculations",
journal = j-IJQC,
volume = "116",
number = "8",
pages = "569--572",
day = "15",
month = apr,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25057",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Mar 8 07:20:45 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Dec 2015",
}
@Article{Rhee:2016:PIM,
author = "Young Min Rhee and Jae Woo Park",
title = "Perspectives: Interpolation for molecular dynamics
simulations: from ions in gas phase to proteins in
solution",
journal = j-IJQC,
volume = "116",
number = "8",
pages = "573--577",
day = "15",
month = apr,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25064",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Mar 8 07:20:45 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Dec 2015",
}
@Article{Cho:2016:RQC,
author = "Daeheum Cho and Kyoung Chul Ko and Jin Yong Lee",
title = "Reviews: Quantum chemical approaches for controlling
and evaluating intramolecular magnetic interactions in
organic diradicals",
journal = j-IJQC,
volume = "116",
number = "8",
pages = "578--597",
day = "15",
month = apr,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25060",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Mar 8 07:20:45 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Dec 2015",
}
@Article{Kim:2016:RRD,
author = "Minho Kim and Won June Kim and Eok Kyun Lee and
S{\'e}bastien Leb{\`e}gue and Hyungjun Kim",
title = "Reviews: Recent development of atom-pairwise {van der
Waals} corrections for density functional theory: From
molecules to solids",
journal = j-IJQC,
volume = "116",
number = "8",
pages = "598--607",
day = "15",
month = apr,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25061",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Mar 8 07:20:45 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Dec 2015",
}
@Article{Chang:2016:RME,
author = "Bo Y. Chang and Ignacio R. Sola and Seokmin Shin",
title = "Reviews: Molecular events in the light of strong
fields: a light-induced potential scenario",
journal = j-IJQC,
volume = "116",
number = "8",
pages = "608--621",
day = "15",
month = apr,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25066",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Mar 8 07:20:45 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Jan 2016",
}
@Article{Tehrani:2016:RFM,
author = "Zahra Aliakbar Tehrani and Kwang S. Kim",
title = "Reviews: Functional molecules and materials by $ \pi
$-interaction based quantum theoretical design",
journal = j-IJQC,
volume = "116",
number = "8",
pages = "622--633",
day = "15",
month = apr,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25109",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Mar 8 07:20:45 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Feb 2016",
}
@Article{Baeck:2016:TRB,
author = "Kyoung Koo Baeck",
title = "Tutorial Reviews: Basics of the time-dependent
wave-packet propagation for photodissociations of
polyatomic systems",
journal = j-IJQC,
volume = "116",
number = "8",
pages = "634--643",
day = "15",
month = apr,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25088",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Mar 8 07:20:45 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 Jan 2016",
}
@Article{Kang:2016:SNU,
author = "Sungwoo Kang and Seongok Ryu and Sunghwan Choi and
Jaewook Kim and Kwangwoo Hong and Woo Youn Kim",
title = "Software News \& Updates: Update to {ACE-molecule}:
Projector augmented wave method on {Lagrange}-sinc
basis set",
journal = j-IJQC,
volume = "116",
number = "8",
pages = "644--650",
day = "15",
month = apr,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25106",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Mar 8 07:20:45 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Mar 2016",
}
@Article{Kim:2016:TUE,
author = "Dongwook Kim",
title = "A theoretical understanding of the energy difference
between singlet and triplet states of oligoacene
molecules",
journal = j-IJQC,
volume = "116",
number = "8",
pages = "651--655",
day = "15",
month = apr,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25047",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Mar 8 07:20:45 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Nov 2015",
}
@Article{Anonymous:2016:CIVj,
author = "Anonymous",
title = "Cover Image, Volume 116, Issue 9",
journal = j-IJQC,
volume = "116",
number = "9",
pages = "i--i",
day = "5",
month = may,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25135",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Jun 3 06:53:29 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Anonymous:2016:IIi,
author = "Anonymous",
title = "Issue information",
journal = j-IJQC,
volume = "116",
number = "9",
pages = "657--662",
day = "5",
month = may,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25136",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Jun 3 06:53:29 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Melendez:2016:TSG,
author = "Francisco J. Melendez and J. Sergio Durand-Niconoff
and Miguel A. Dom{\'\i}nguez-Ortiz and Oscar
Garc{\'\i}a-Barradas and Norma A. Caballero and Enrique
Gonz{\'a}lez",
title = "Theoretical study of global and local reactivities of
coumarin and its hydroxylated derivatives",
journal = j-IJQC,
volume = "116",
number = "9",
pages = "663--669",
day = "5",
month = may,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25072",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Jun 3 06:53:29 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Sutradhar:2016:TSI,
author = "Dipankar Sutradhar and Asit K. Chandra and
Th{\'e}r{\`e}se Zeegers-Huyskens",
title = "Theoretical study of the interaction of fluorinated
dimethyl ethers and the {ClF} and {HF} molecules.
{Comparison} between halogen and hydrogen bonds",
journal = j-IJQC,
volume = "116",
number = "9",
pages = "670--680",
day = "5",
month = may,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25083",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Jun 3 06:53:29 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Eifler:2016:CDH,
author = "Jay Eifler and Rudi Podgornik and Nicole F. Steinmetz
and Roger H. French and V. Adrian Parsegian and Wai-Yim
Ching",
title = "Charge distribution and hydrogen bonding of a collagen
$ \alpha_2 $-chain in vacuum, hydrated, neutral, and
charged structural models",
journal = j-IJQC,
volume = "116",
number = "9",
pages = "681--691",
day = "5",
month = may,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25089",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Jun 3 06:53:29 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Zhao:2016:RMM,
author = "Junfeng Zhao and Xiaoli Sun and Xuri Huang and Jilai
Li",
title = "Reaction mechanisms of methanol oxidation by
{Fe$^{IV}$O} biomimetic complex",
journal = j-IJQC,
volume = "116",
number = "9",
pages = "692--701",
day = "5",
month = may,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25090",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Jun 3 06:53:29 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Sutay:2016:PHS,
author = "Berkay S{\"u}tay and Mine Yurtsever and Ersin
Yurtsever",
title = "A post-{HF} study on the halogen bonding interaction
of pyrene with diatomic halogen molecules",
journal = j-IJQC,
volume = "116",
number = "9",
pages = "702--709",
day = "5",
month = may,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25091",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Jun 3 06:53:29 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Liu:2016:PDF,
author = "Fang Liu and Likai Du and Dongju Zhang and Jun Gao",
title = "Performance of density functional theory on the
anisotropic halogen\dottedbond halogen interactions and
potential energy surface: Problems and possible
solutions",
journal = j-IJQC,
volume = "116",
number = "9",
pages = "710--717",
day = "5",
month = may,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25093",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Jun 3 06:53:29 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Penotti:2016:CRS,
author = "Fabio E. Penotti and David L. Cooper",
title = "Combining rival $ \pi $-space descriptions of {O$_3$}
and of {SO$_2$}",
journal = j-IJQC,
volume = "116",
number = "9",
pages = "718--730",
day = "5",
month = may,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25094",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Jun 3 06:53:29 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Anonymous:2016:CIVk,
author = "Anonymous",
title = "Cover Image, Volume 116, Issue 10",
journal = j-IJQC,
volume = "116",
number = "10",
pages = "i--i",
day = "15",
month = may,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25141",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Jun 3 06:53:30 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Anonymous:2016:IIj,
author = "Anonymous",
title = "Issue information",
journal = j-IJQC,
volume = "116",
number = "10",
pages = "731--736",
day = "15",
month = may,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25142",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Jun 3 06:53:30 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Anonymous:2016:CIVl,
author = "Anonymous",
title = "Cover Image, Volume 116, Issue 10",
journal = j-IJQC,
volume = "116",
number = "10",
pages = "i--i",
day = "15",
month = may,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25141",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 2 09:34:00 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Anonymous:2016:IIk,
author = "Anonymous",
title = "Issue information",
journal = j-IJQC,
volume = "116",
number = "10",
pages = "731--736",
day = "15",
month = may,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25142",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 2 09:34:00 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Levine:2016:ESI,
author = "Benjamin G. Levine and Sergey A. Varganov",
title = "Editorial: Special issue on excited states in complex
systems",
journal = j-IJQC,
volume = "116",
number = "10",
pages = "737--738",
day = "15",
month = may,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25130",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 2 09:34:00 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Provorse:2016:TRE,
author = "Makenzie R. Provorse and Christine M. Isborn",
title = "Tutorial Reviews: Electron dynamics with real-time
time-dependent density functional theory",
journal = j-IJQC,
volume = "116",
number = "10",
pages = "739--749",
day = "15",
month = may,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25096",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 2 09:34:00 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Lykhin:2016:TRN,
author = "Aleksandr O. Lykhin and Danil S. Kaliakin and Gwen E.
dePolo and Alexander A. Kuzubov and Sergey A.
Varganov",
title = "Tutorial Reviews: Nonadiabatic transition state
theory: {Application} to intersystem crossings in the
active sites of metal-sulfur proteins",
journal = j-IJQC,
volume = "116",
number = "10",
pages = "750--761",
day = "15",
month = may,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25124",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 2 09:34:00 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Barbatti:2016:EDI,
author = "Mario Barbatti and Kakali Sen",
title = "Effects of different initial condition samplings on
photodynamics and spectrum of pyrrole",
journal = j-IJQC,
volume = "116",
number = "10",
pages = "762--771",
day = "15",
month = may,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25049",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 2 09:34:00 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Elliott:2016:DMP,
author = "Peter Elliott and Neepa T. Maitra",
title = "Density-matrix propagation driven by semiclassical
correlation",
journal = j-IJQC,
volume = "116",
number = "10",
pages = "772--783",
day = "15",
month = may,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25087",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 2 09:34:00 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Chakraborty:2016:RGP,
author = "Romit Chakraborty and David A. Mazziotti",
title = "Role of the generalized {Pauli} constraints in the
quantum chemistry of excited states",
journal = j-IJQC,
volume = "116",
number = "10",
pages = "784--790",
day = "15",
month = may,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25120",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 2 09:34:00 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{South:2016:DEE,
author = "Christopher South and George Schoendorff and Angela K.
Wilson",
title = "Dissociation energy and electronic structure of the
low valent lanthanide compound {NdF$^+$}",
journal = j-IJQC,
volume = "116",
number = "10",
pages = "791--794",
day = "15",
month = may,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25128",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 2 09:34:00 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Anonymous:2016:CIVm,
author = "Anonymous",
title = "Cover Image, Volume 116, Issue 11",
journal = j-IJQC,
volume = "116",
number = "11",
pages = "i--i",
day = "5",
month = jun,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25148",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 2 09:34:00 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Anonymous:2016:IIl,
author = "Anonymous",
title = "Issue information",
journal = j-IJQC,
volume = "116",
number = "11",
pages = "795--800",
day = "5",
month = jun,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25125",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 2 09:34:00 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Nagy:2016:EAD,
author = "{\'A}. Nagy",
title = "Editorial: Advances in {DFT}",
journal = j-IJQC,
volume = "116",
number = "11",
pages = "801--801",
day = "5",
month = jun,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25138",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 2 09:34:00 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Levy:2016:PMT,
author = "Mel Levy",
title = "Perspective: Mathematical thoughts in {DFT}",
journal = j-IJQC,
volume = "116",
number = "11",
pages = "802--804",
day = "5",
month = jun,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25133",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 2 09:34:00 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Piris:2016:RCI,
author = "M. Piris and N. H. March",
title = "Review: Chemical and ionization potentials: Relation
via the {Pauli} potential and {NOF} theory",
journal = j-IJQC,
volume = "116",
number = "11",
pages = "805--818",
day = "5",
month = jun,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25039",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 2 09:34:00 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Li:2016:TRU,
author = "Li Li and John C. Snyder and Isabelle M. Pelaschier
and Jessica Huang and Uma-Naresh Niranjan and Paul
Duncan and Matthias Rupp and Klaus-Robert M{\"u}ller
and Kieron Burke",
title = "Tutorial Reviews: Understanding machine-learned
density functionals",
journal = j-IJQC,
volume = "116",
number = "11",
pages = "819--833",
day = "5",
month = jun,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25040",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 2 09:34:00 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Mattsson:2016:TRD,
author = "Ann E. Mattsson and John M. Wills",
title = "Tutorial Reviews: Density functional theory for $d$-
and $f$-electron materials and compounds",
journal = j-IJQC,
volume = "116",
number = "11",
pages = "834--846",
day = "5",
month = jun,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25097",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 2 09:34:00 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Perdew:2016:TRS,
author = "John P. Perdew and Jianwei Sun and Richard M. Martin
and Bernard Delley",
title = "Tutorial Reviews: Semilocal density functionals and
constraint satisfaction",
journal = j-IJQC,
volume = "116",
number = "11",
pages = "847--851",
day = "5",
month = jun,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25100",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 2 09:34:00 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Cuevas-Saavedra:2016:AOZ,
author = "Rogelio Cuevas-Saavedra and David C. Thompson and Paul
W. Ayers",
title = "Alternative {Ornstein--Zernike} models from the
homogeneous electron liquid for density functional
theory calculations",
journal = j-IJQC,
volume = "116",
number = "11",
pages = "852--861",
day = "5",
month = jun,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25081",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 2 09:34:00 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Nagy:2016:EED,
author = "{\'A}gnes Nagy",
title = "{Euler} equation for descriptors of the spherically
symmetric {Coulomb} systems",
journal = j-IJQC,
volume = "116",
number = "11",
pages = "862--866",
day = "5",
month = jun,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25082",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 2 09:34:00 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Engel:2016:RSC,
author = "Eberhard Engel",
title = "Relevance of semi-core-valence interaction for exact
exchange calculations for group {IVA}, {IIIA--VA}, and
{IIB--VIA} semiconductors",
journal = j-IJQC,
volume = "116",
number = "11",
pages = "867--879",
day = "5",
month = jun,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25092",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 2 09:34:00 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Pastorczak:2016:RME,
author = "Ewa Pastorczak and Katarzyna Pernal",
title = "A road to a multiconfigurational ensemble density
functional theory without ghost interactions",
journal = j-IJQC,
volume = "116",
number = "11",
pages = "880--889",
day = "5",
month = jun,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25107",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 2 09:34:00 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Anonymous:2016:CIVn,
author = "Anonymous",
title = "Cover Image, Volume 116, Issue 12",
journal = j-IJQC,
volume = "116",
number = "12",
pages = "i--i",
day = "15",
month = jun,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25157",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 2 09:34:01 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Anonymous:2016:CIVo,
author = "Anonymous",
title = "Cover Image, Volume 116, Issue 12",
journal = j-IJQC,
volume = "116",
number = "12",
pages = "ii--ii",
day = "15",
month = jun,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25159",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 2 09:34:01 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Anonymous:2016:IIm,
author = "Anonymous",
title = "Issue information",
journal = j-IJQC,
volume = "116",
number = "12",
pages = "891--896",
day = "15",
month = jun,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25158",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 2 09:34:01 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Abdelmonem:2016:DSI,
author = "Mohamed S. Abdelmonem and Afaf Abdel-Hady and Ibraheem
Nasser",
title = "Dealing with the shifted and inverted {Tietz--Hua}
oscillator potential using the {$J$}-matrix method",
journal = j-IJQC,
volume = "116",
number = "12",
pages = "897--907",
day = "15",
month = jun,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.24968",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 2 09:34:01 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Li:2016:FPS,
author = "Rui Li and Haibo Li and Jifeng Liu",
title = "First principles study of {O$_2$} dissociation on
{Pt(111)} surface: Stepwise mechanism",
journal = j-IJQC,
volume = "116",
number = "12",
pages = "908--914",
day = "15",
month = jun,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25095",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 2 09:34:01 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Khan:2016:ESM,
author = "G. R. Khan",
title = "Exact solution of multidimensional hyper-radial
{Schr{\"o}dinger} equation for many-electron quantum
systems",
journal = j-IJQC,
volume = "116",
number = "12",
pages = "915--919",
day = "15",
month = jun,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25101",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 2 09:34:01 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Fukuda:2016:LPQ,
author = "Masahiro Fukuda and Kota Soga and Masato Senami and
Akitomo Tachibana",
title = "Local physical quantities for spin based on the
relativistic quantum field theory in molecular
systems",
journal = j-IJQC,
volume = "116",
number = "12",
pages = "920--931",
day = "15",
month = jun,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25102",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 2 09:34:01 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Fukuda:2016:CMR,
author = "Masahiro Fukuda and Kento Naito and Kazuhide Ichikawa
and Akitomo Tachibana",
title = "Computational method for the retarded potential in the
real-time simulation of quantum electrodynamics",
journal = j-IJQC,
volume = "116",
number = "12",
pages = "932--938",
day = "15",
month = jun,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25103",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 2 09:34:01 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Zhou:2016:COS,
author = "Hu Zhou and Xianlang Chen and Jianguo Wang",
title = "{CO} oxidation over supported {Pt} clusters at
different {CO} coverage",
journal = j-IJQC,
volume = "116",
number = "12",
pages = "939--944",
day = "15",
month = jun,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25104",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 2 09:34:01 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Ellis:2016:DFA,
author = "Matthew Ellis and Karen Downey",
title = "Density functional analysis of group 10 organometallic
diphosphinito complexes for catalytic formation of
{C\singlebond P} bonds",
journal = j-IJQC,
volume = "116",
number = "12",
pages = "945--952",
day = "15",
month = jun,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25105",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 2 09:34:01 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Roy:2016:CPS,
author = "Amlan K. Roy",
title = "Critical parameters and spherical confinement of {H}
atom in screened {Coulomb} potential",
journal = j-IJQC,
volume = "116",
number = "12",
pages = "953--960",
day = "15",
month = jun,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25108",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 2 09:34:01 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Hashimoto:2016:AEV,
author = "Marina Hashimoto and Takayoshi Ishimoto and Masanori
Tachikawa and Taro Udagawa",
title = "Analysis of exponent values of {Gaussian}-type
functions on quantum protons and deuterons in charged
or polarized systems",
journal = j-IJQC,
volume = "116",
number = "12",
pages = "961--970",
day = "15",
month = jun,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25117",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 2 09:34:01 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Liu:2016:EEQ,
author = "Wenjian Liu",
title = "Erratum: {Effective quantum electrodynamics
Hamiltonians: a tutorial review}",
journal = j-IJQC,
volume = "116",
number = "12",
pages = "971--971",
day = "15",
month = jun,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25113",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 2 09:34:01 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
note = "See \cite{Liu:2015:TRE}.",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Anonymous:2016:CIVp,
author = "Anonymous",
title = "Cover Image, Volume 116, Issue 13",
journal = j-IJQC,
volume = "116",
number = "13",
pages = "i--i",
day = "5",
month = jul,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25164",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 2 09:34:01 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Anonymous:2016:IIn,
author = "Anonymous",
title = "Issue information",
journal = j-IJQC,
volume = "116",
number = "13",
pages = "973--978",
day = "5",
month = jul,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25165",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 2 09:34:01 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Boes:2016:NNR,
author = "Jacob R. Boes and Mitchell C. Groenenboom and John A.
Keith and John R. Kitchin",
title = "Neural network and {ReaxFF} comparison for {Au}
properties",
journal = j-IJQC,
volume = "116",
number = "13",
pages = "979--987",
day = "5",
month = jul,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25115",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 2 09:34:01 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Muniz:2016:DFT,
author = "Jes{\'u}s Mu{\~n}iz and Roger Castillo and Jos{\'e} B.
Robles and Enrique Sansores",
title = "Density functional theory study of the reactivity and
electronic structure of the transesterification of
triacetin in biodiesel production via a sulfated
zirconia heterogeneous catalysis",
journal = j-IJQC,
volume = "116",
number = "13",
pages = "988--999",
day = "5",
month = jul,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25116",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 2 09:34:01 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Chen:2016:SEM,
author = "Guo-Xiang Chen and Dou-Dou Wang and Jun-Qing Wen and
A-Ping Yang and Jian-Min Zhang",
title = "Structural, electronic, and magnetic properties of
{3$d$} transition metal doped {GaN} nanosheet: a
first-principles study",
journal = j-IJQC,
volume = "116",
number = "13",
pages = "1000--1005",
day = "5",
month = jul,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25118",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 2 09:34:01 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Posada-Amarillas:2016:CSS,
author = "Alvaro Posada-Amarillas and Rafael Pacheco-Contreras
and Sharity Morales-Meza and Mario Sanchez and
J. Christian Sch{\"o}n",
title = "Computational studies of stable hexanuclear {Cu$_l$
Ag$_m$ Au$_n$} ($ l + m + n = 6$; $ l, m, n > 0$)
clusters",
journal = j-IJQC,
volume = "116",
number = "13",
pages = "1006--1015",
day = "5",
month = jul,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25119",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 2 09:34:01 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Pan:2016:NIA,
author = "Sudip Pan and Ranajit Saha and Anand Kumar and
Ashutosh Gupta and Gabriel Merino and Pratim
K. Chattaraj",
title = "A noble interaction: an assessment of noble gas
binding ability of metal oxides (metal = {Cu}, {Ag},
{Au})",
journal = j-IJQC,
volume = "116",
number = "13",
pages = "1016--1024",
day = "5",
month = jul,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25121",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 2 09:34:01 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Xu:2016:QST,
author = "Yuning Xu and Tianlv Xu and Dong Jiajun and Steven R.
Kirk and Samantha Jenkins",
title = "A {QTAIM} and stress tensor perspective of
large-amplitude motions of the tetrasulfur tetranitride
{S$_4$N$_4$} molecular graph",
journal = j-IJQC,
volume = "116",
number = "13",
pages = "1025--1039",
day = "5",
month = jul,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25122",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 2 09:34:01 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Bucinsky:2016:AKP,
author = "Luk{\'a}{\v{s}} Bu{\v{c}}insk{\'y} and Michal
Mal{\v{c}}ek and Stanislav Biskupi{\v{c}}",
title = "Additivity in {Kramers} pairs symmetry: Multiplets
with up to four unpaired electrons",
journal = j-IJQC,
volume = "116",
number = "13",
pages = "1040--1048",
day = "5",
month = jul,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25123",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 2 09:34:01 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Bartok:2016:EGA,
author = "Albert P. Bart{\'o}k and G{\'a}bor Cs{\'a}nyi",
title = "Erratum: {Gaussian} approximation potentials: a brief
tutorial introduction",
journal = j-IJQC,
volume = "116",
number = "13",
pages = "1049--1049",
day = "5",
month = jul,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25140",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 2 09:34:01 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
note = "See \cite{Bartok:2015:TRG}.",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Anonymous:2016:CIVq,
author = "Anonymous",
title = "Cover Image, Volume 116, Issue 14",
journal = j-IJQC,
volume = "116",
number = "14",
pages = "i--i",
day = "15",
month = jul,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25171",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 2 09:34:02 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Anonymous:2016:IIo,
author = "Anonymous",
title = "Issue information",
journal = j-IJQC,
volume = "116",
number = "14",
pages = "1051--1056",
day = "15",
month = jul,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25172",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 2 09:34:02 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Xu:2016:QTP,
author = "Feng Xu",
title = "Quantum tunneling in a periodically driven double well
system: Entangled trajectory molecular dynamics
method",
journal = j-IJQC,
volume = "116",
number = "14",
pages = "1057--1063",
day = "15",
month = jul,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25131",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 2 09:34:02 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Khafizov:2016:QCC,
author = "Nail R. Khafizov and Timur I. Madzhidov and Oleg N.
Kadkin and Rui Tamura and Igor S. Antipin",
title = "Quantum chemical calculation of exchange interactions
in supramolecularly arranged {N}, {N$^\prime
$}-dioxy-2,6-diazaadamantane organic biradical",
journal = j-IJQC,
volume = "116",
number = "14",
pages = "1064--1070",
day = "15",
month = jul,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25132",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 2 09:34:02 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Barrow:2016:PTC,
author = "Joshua Barrow and Ken Caviness and Ray Hefferlin and
Devin Nash",
title = "Periodic trends in constants of triatomic molecules",
journal = j-IJQC,
volume = "116",
number = "14",
pages = "1071--1083",
day = "15",
month = jul,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25137",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 2 09:34:02 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Baranowska-Laczkowska:2016:EPB,
author = "Angelika Baranowska-{\L}{\k{a}}czkowska",
title = "Efficient polarized basis sets for evaluation of
static and dynamic molecular electric properties",
journal = j-IJQC,
volume = "116",
number = "14",
pages = "1084--1089",
day = "15",
month = jul,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25139",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 2 09:34:02 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Wang:2016:IEB,
author = "Weihua Wang and Zheng Sun and Lingpeng Meng and
Xiaoyan Li",
title = "Intriguing {E\dottedbond E}' bonding in
{[Nap(EPh)(E'Ph)]$^{\bullet +}$ (E, E' = O, S, Se,
Te)}",
journal = j-IJQC,
volume = "116",
number = "14",
pages = "1090--1096",
day = "15",
month = jul,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25143",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 2 09:34:02 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Markovich:2016:BCS,
author = "Thomas Markovich and Samuel M. Blau and Jacob N.
Sanders and Al{\'a}n Aspuru-Guzik",
title = "Benchmarking compressed sensing, super-resolution, and
filter diagonalization",
journal = j-IJQC,
volume = "116",
number = "14",
pages = "1097--1106",
day = "15",
month = jul,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25144",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 2 09:34:02 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
note = "See comment \cite{Mandelshtam:2016:LEC} and response
\cite{Markovich:2016:LER}.",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Balasubramanian:2016:QCI,
author = "Krishnan Balasubramanian",
title = "Quantum chemical insights into {Alzheimer}'s disease:
{Curcumin}'s chelation with {Cu(II)}, {Zn(II)}, and
{Pd(II)} as a mechanism for its prevention",
journal = j-IJQC,
volume = "116",
number = "14",
pages = "1107--1119",
day = "15",
month = jul,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25145",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 2 09:34:02 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Coccia:2016:GCB,
author = "Emanuele Coccia and Bastien Mussard and Marie Labeye
and J{\'e}r{\'e}mie Caillat and Richard Ta{\"\i}eb and
Julien Toulouse and Eleonora Luppi",
title = "{Gaussian} continuum basis functions for calculating
high-harmonic generation spectra",
journal = j-IJQC,
volume = "116",
number = "14",
pages = "1120--1131",
day = "15",
month = jul,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25146",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 2 09:34:02 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Anonymous:2016:CIVr,
author = "Anonymous",
title = "Cover Image, Volume 116, Issue 15",
journal = j-IJQC,
volume = "116",
number = "15",
pages = "i--i",
day = "5",
month = aug,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25185",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 2 09:34:02 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Anonymous:2016:IIp,
author = "Anonymous",
title = "Issue information",
journal = j-IJQC,
volume = "116",
number = "15",
pages = "1133--1137",
day = "5",
month = aug,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25186",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 2 09:34:02 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Bruckner:2016:TII,
author = "Charlotte Br{\"u}ckner and Christof Walter and Bernd
Engels",
title = "Theoretical investigation of the interactions between
the $ \pi $-systems of molecular organic semiconductors
and an analysis of the contributions of repulsion and
electrostatics",
journal = j-IJQC,
volume = "116",
number = "15",
pages = "1138--1152",
day = "5",
month = aug,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25147",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 2 09:34:02 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Musho:2016:TOE,
author = "Terence Musho and Jiangtian Li and Nianqiang Wu",
title = "Thermodynamics of the oxygen evolution
electrocatalysis in a functionalized {UiO-66}
metal-organic frameworks",
journal = j-IJQC,
volume = "116",
number = "15",
pages = "1153--1159",
day = "5",
month = aug,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25149",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 2 09:34:02 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Partovi-Azar:2016:IPQ,
author = "Pouya Partovi-Azar and Matthias Berg and Simone Sanna
and Thomas D. K{\"u}hne",
title = "Improved parameterization of the quantum harmonic
oscillator model based on localized {Wannier} functions
to describe {van der Waals} interactions in density
functional theory",
journal = j-IJQC,
volume = "116",
number = "15",
pages = "1160--1165",
day = "5",
month = aug,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25150",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 2 09:34:02 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Yu:2016:COP,
author = "Feng Yu and Ling-Xiao Fu",
title = "Comparison of one-parameter and linearly scaled
one-parameter double-hybrid density functionals for
noncovalent interactions",
journal = j-IJQC,
volume = "116",
number = "15",
pages = "1166--1172",
day = "5",
month = aug,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25151",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 2 09:34:02 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Alipour:2016:OSW,
author = "Mojtaba Alipour and Parisa Fallahzadeh",
title = "Order of stabilities in water nanoclusters: {Insight}
from some recent double-hybrid functionals",
journal = j-IJQC,
volume = "116",
number = "15",
pages = "1173--1178",
day = "5",
month = aug,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25153",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 2 09:34:02 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Shahbazi-Raz:2016:TCP,
author = "Farsheed Shahbazi-Raz and Maryam Adineh and Nasser
Safari and Mansour Zahedi",
title = "Theoretical calculation and prediction for
experimental design to obtain spin crossover
complexes",
journal = j-IJQC,
volume = "116",
number = "15",
pages = "1179--1186",
day = "5",
month = aug,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25154",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 2 09:34:02 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Finzel:2016:ADB,
author = "Kati Finzel",
title = "About the difference between density functionals
defined by energy criterion and density functionals
defined by density criterion: Exchange functionals",
journal = j-IJQC,
volume = "116",
number = "15",
pages = "1187--1189",
day = "5",
month = aug,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25155",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 2 09:34:02 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Anonymous:2016:CIVs,
author = "Anonymous",
title = "Cover Image, Volume 116, Issue 16",
journal = j-IJQC,
volume = "116",
number = "16",
pages = "i--i",
day = "15",
month = aug,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25194",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 2 09:34:02 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Anonymous:2016:IIq,
author = "Anonymous",
title = "Issue information",
journal = j-IJQC,
volume = "116",
number = "16",
pages = "1191--1195",
day = "15",
month = aug,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25195",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 2 09:34:02 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Kasende:2016:HBS,
author = "Okuma Emile Kasende and Vincent de Paul N. Nziko and
Steve Scheiner",
title = "{H}-bonding and stacking interactions between
chloroquine and temozolomide",
journal = j-IJQC,
volume = "116",
number = "16",
pages = "1196--1204",
day = "15",
month = aug,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25152",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 2 09:34:02 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Kunisada:2016:NII,
author = "Tomotaka Kunisada and Hiroshi Ushiyama and Koichi
Yamashita",
title = "A new implementation of ab initio {Ehrenfest} dynamics
using electronic configuration basis: Exact formulation
with molecular orbital connection and effective
propagation scheme with locally quasi-diabatic
representation",
journal = j-IJQC,
volume = "116",
number = "16",
pages = "1205--1213",
day = "15",
month = aug,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25156",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 2 09:34:02 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Corongiu:2016:UPN,
author = "Giorgina Corongiu",
title = "Unexpected properties of non-autoionizing doubly
excited states of the {H$_2$} molecule",
journal = j-IJQC,
volume = "116",
number = "16",
pages = "1214--1223",
day = "15",
month = aug,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25160",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 2 09:34:02 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Kar:2016:SCS,
author = "Susmita Kar and Pratim Kumar Chattaraj",
title = "Solution of the {``Classical'' Schr{\"o}dinger
equation for a driven symmetric triple well: a
comparison with its classical counterpart}",
journal = j-IJQC,
volume = "116",
number = "16",
pages = "1224--1243",
day = "15",
month = aug,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25161",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 2 09:34:02 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Yu:2016:DSL,
author = "Xing Yu and Hongrui Zhu and Yi Zeng",
title = "A {DFT} study of {Lp $ \cdots $ $ \pi $}\slash halogen
bond competition in complexes of perhalogenated alkenes
with oxygen\slash nitrogen containing simple
molecules",
journal = j-IJQC,
volume = "116",
number = "16",
pages = "1244--1253",
day = "15",
month = aug,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25166",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 2 09:34:02 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Esrafili:2016:ISE,
author = "Mehdi D. Esrafili and Soheila Asadollahi and Mahshad
Vakili",
title = "Investigation of substituent effects in
aerogen-bonding interaction between {ZO$_3$} ({Z} =
{Kr}, {Xe}) and nitrogen bases",
journal = j-IJQC,
volume = "116",
number = "16",
pages = "1254--1260",
day = "15",
month = aug,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25168",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 2 09:34:02 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Finzel:2016:APP,
author = "Kati Finzel",
title = "Approximating the {Pauli} potential in bound {Coulomb}
systems",
journal = j-IJQC,
volume = "116",
number = "16",
pages = "1261--1266",
day = "15",
month = aug,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25169",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 2 09:34:02 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Bonnet:2016:CCD,
author = "L. Bonnet and J.-C. Rayez",
title = "Comment: Comment on {``Dynamical derivation of Eyring
equation and the second-order kinetic law'' [Int. J.
Quantum Chem. 2010, 110, 2355]}",
journal = j-IJQC,
volume = "116",
number = "16",
pages = "1267--1267",
day = "15",
month = aug,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25162",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 2 09:34:02 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Anonymous:2016:CIVt,
author = "Anonymous",
title = "Cover Image, Volume 116, Issue 17",
journal = j-IJQC,
volume = "116",
number = "17",
pages = "i--i",
day = "05",
month = sep,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25210",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 2 09:34:03 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Anonymous:2016:IIr,
author = "Anonymous",
title = "Issue information",
journal = j-IJQC,
volume = "116",
number = "17",
pages = "1269--1273",
day = "05",
month = sep,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25211",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 2 09:34:03 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Luo:2016:MIR,
author = "Lun Luo and Xiaohui Kang and Guangli Zhou and Si Chen
and Gen Luo and Jingping Qu and Yi Luo",
title = "Mechanistic insights into regioselective
polymerization of {1,3-Dienes} catalyzed by a
bipyridine-ligated iron complex: a {DFT} study",
journal = j-IJQC,
volume = "116",
number = "17",
pages = "1274--1280",
day = "05",
month = sep,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25167",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 2 09:34:03 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Ghigo:2016:TEP,
author = "Giovanni Ghigo and Andrea Maranzana and Glauco
Tonachini",
title = "Tuning of the electronic properties of {H}-passivated
armchair graphene nanoribbons by mild border oxidation:
Theoretical study on periodic models",
journal = j-IJQC,
volume = "116",
number = "17",
pages = "1281--1284",
day = "05",
month = sep,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25173",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 2 09:34:03 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Chaquin:2016:ELB,
author = "Patrick Chaquin and Yves Canac and Christine Lepetit
and Davit Zargarian and Remi Chauvin",
title = "Estimating local bonding\slash antibonding character
of canonical molecular orbitals from their energy
derivatives. {The} case of coordinating lone pair
orbitals",
journal = j-IJQC,
volume = "116",
number = "17",
pages = "1285--1295",
day = "05",
month = sep,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25174",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 2 09:34:03 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Hou:2016:TSS,
author = "Na Hou and Yuan-Yuan Wu and Jia-Yuan Liu",
title = "Theoretical studies on structures and nonlinear
optical properties of alkali doped electrides
{B$_{12}$N$_{12}$--M (M = Li, Na, K)}",
journal = j-IJQC,
volume = "116",
number = "17",
pages = "1296--1302",
day = "05",
month = sep,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25177",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 2 09:34:03 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Garcia:2016:SBO,
author = "Victor Garc{\'\i}a and David Zorrilla and Jes{\'u}s
S{\'a}nchez-M{\'a}rquez and Manuel
Fern{\'a}ndez-N{\'u}{\~n}ez",
title = "{Simplified Box Orbitals (SBO)} for {H} to {Ar} atoms:
Exact expressions, {SBO-3G} approximations, and
relations with the {ZDO} approximation",
journal = j-IJQC,
volume = "116",
number = "17",
pages = "1303--1312",
day = "05",
month = sep,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25178",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 2 09:34:03 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Salazar:2016:SSS,
author = "Edison X. Salazar and Pedro F. Guarderas and Eduardo
V. Lude{\~n}a and Mauricio H. Cornejo and Valentin
V. Karasiev",
title = "Study of some simple approximations to the
non-interacting kinetic energy functional",
journal = j-IJQC,
volume = "116",
number = "17",
pages = "1313--1321",
day = "05",
month = sep,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25179",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 2 09:34:03 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Anonymous:2016:CIVu,
author = "Anonymous",
title = "Cover Image, Volume 116, Issue 18",
journal = j-IJQC,
volume = "116",
number = "18",
pages = "i--i",
day = "15",
month = sep,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25213",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 2 09:34:03 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Anonymous:2016:IIs,
author = "Anonymous",
title = "Issue information",
journal = j-IJQC,
volume = "116",
number = "18",
pages = "1323--1327",
day = "15",
month = sep,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25214",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 2 09:34:03 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Veis:2016:QCB,
author = "Libor Veis and Jakub Vi{\v{s}}{\v{n}}{\'a}k and
Hiroaki Nishizawa and Hiromi Nakai and Ji{\v{r}}{\'\i}
Pittner",
title = "Quantum chemistry beyond {Born--Oppenheimer}
approximation on a quantum computer: a simulated phase
estimation study",
journal = j-IJQC,
volume = "116",
number = "18",
pages = "1328--1336",
day = "15",
month = sep,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25176",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 2 09:34:03 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Finzel:2016:ESU,
author = "Kati Finzel and Joel Davidsson and Igor A.
Abrikosov",
title = "Energy-surfaces from the upper bound of the {Pauli}
kinetic energy",
journal = j-IJQC,
volume = "116",
number = "18",
pages = "1337--1341",
day = "15",
month = sep,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25181",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 2 09:34:03 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Lv:2016:TFR,
author = "Jin-Yu Lv and Yuan-Ru Guo and Dong-Mei Su and
Ming-Jing Zhang and Qing-Jiang Pan",
title = "Thiocyanate-free {ruthenium(II)} tetrabenzoporphyrin
sensitizers for photoelectrochemical cell: a {DFT\slash
TD-DFT} probe for stability of axial donor ligands",
journal = j-IJQC,
volume = "116",
number = "18",
pages = "1342--1349",
day = "15",
month = sep,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25182",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 2 09:34:03 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Li:2016:EDP,
author = "Xinying Li and Junxia Cai",
title = "Electron density properties and metallophilic
interactions of gold halides {AuX$_2$} and {Au$_2$X (X
= F--I)}: Ab Initio calculations",
journal = j-IJQC,
volume = "116",
number = "18",
pages = "1350--1357",
day = "15",
month = sep,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25183",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 2 09:34:03 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Koval:2016:GES,
author = "Vitaliy V. Koval and Ruslan M. Minyaev and Vladimir I.
Minkin",
title = "Geometric and electronic structures of silicon
fluorides {SiF$_n^{(n - 4)-}$ ($n$ = 4--6)} and
potential energy surfaces for dissociation reactions
{SiF$_5$--SiF$_4$ + F$^-$} and {SiF$_6^{2-}$ $ \to $
SiF$_5^-$ + F$^-$}",
journal = j-IJQC,
volume = "116",
number = "18",
pages = "1358--1361",
day = "15",
month = sep,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25184",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 2 09:34:03 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Abbat:2016:ESC,
author = "Sheenu Abbat and Prasad V. Bharatam",
title = "Electronic structure and conformational analysis of
{P218}: an antimalarial drug candidate",
journal = j-IJQC,
volume = "116",
number = "18",
pages = "1362--1369",
day = "15",
month = sep,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25189",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 2 09:34:03 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Mazur:2016:SNU,
author = "Grzegorz Mazur and Marcin Makowski and Roman
{\L}azarski and Rados{\l}aw W{\l}odarczyk and Ewa
Czajkowska and Micha{\l} Glanowski",
title = "Software News \& Updates: Automatic code generation
for quantum chemistry applications",
journal = j-IJQC,
volume = "116",
number = "18",
pages = "1370--1381",
day = "15",
month = sep,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25187",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 2 09:34:03 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Anonymous:2016:CIVv,
author = "Anonymous",
title = "Cover Image, Volume 116, Issue 19",
journal = j-IJQC,
volume = "116",
number = "19",
pages = "i--i",
day = "5",
month = oct,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25226",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 2 09:34:04 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Anonymous:2016:IIt,
author = "Anonymous",
title = "Issue information",
journal = j-IJQC,
volume = "116",
number = "19",
pages = "1383--1387",
day = "5",
month = oct,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25227",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 2 09:34:04 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Regueiro-Figueroa:2016:WER,
author = "Mart{\'\i}n Regueiro-Figueroa and David
Esteban-G{\'o}mez and Rosa Pujales-Paradela and Laura
Caneda-Mart{\'\i}nez and Andr{\'e}s de Blas and Carlos
Platas-Iglesias",
title = "Water exchange rates and mechanisms in tetrahedral
{[Be(H$_2$ O)$_4$]$^{2+}$} and {[Li(H$_2$ O)$_4$]$^+$}
complexes using {DFT} methods and cluster-continuum
models",
journal = j-IJQC,
volume = "116",
number = "19",
pages = "1388--1396",
day = "5",
month = oct,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25191",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 2 09:34:04 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Lim:2016:IIG,
author = "Jaechang Lim and Sunghwan Choi and Sungwoo Kang and
Jaewook Kim and Kwangwoo Hong and Woo Youn Kim",
title = "Improvement of initial guess via grid-cutting for
efficient grid-based density functional calculations",
journal = j-IJQC,
volume = "116",
number = "19",
pages = "1397--1403",
day = "5",
month = oct,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25193",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 2 09:34:04 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Rusakov:2016:HEN,
author = "Yu. Yu. Rusakov and Irina L. Rusakova and Leonid B.
Krivdin",
title = "On the {HALA} effect in the {NMR} carbon shielding
constants of the compounds containing heavy
$p$-elements",
journal = j-IJQC,
volume = "116",
number = "19",
pages = "1404--1412",
day = "5",
month = oct,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25196",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 2 09:34:04 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Pooja:2016:QIE,
author = "Pooja and R. Kumar and G. Kumar and R. Kumar and Anil
Kumar",
title = "Quantum information entropy of {Eckart} potential",
journal = j-IJQC,
volume = "116",
number = "19",
pages = "1413--1418",
day = "5",
month = oct,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25197",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 2 09:34:04 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Tsoneva:2016:NCD,
author = "Yana Tsoneva and Alia Tadjer and Tzonka Mineva",
title = "{NMR} characterization of dilauroyl
phosphatidylcholine in adsorbed monolayers at fluid
interfaces studied by multiscale computations",
journal = j-IJQC,
volume = "116",
number = "19",
pages = "1419--1426",
day = "5",
month = oct,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25198",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 2 09:34:04 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Kim:2016:TIS,
author = "Hong-Dal Kim and Hyun-Il Seo and Hui-Seong Song and
Seung-Joon Kim",
title = "Theoretical investigation of the structures and
spectroscopic properties of {(H$_2$O$_4$)$_n$} ($n$ =
1--4) clusters",
journal = j-IJQC,
volume = "116",
number = "19",
pages = "1427--1436",
day = "5",
month = oct,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25204",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 2 09:34:04 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Anonymous:2016:CIVw,
author = "Anonymous",
title = "Cover Image, Volume 116, Issue 20",
journal = j-IJQC,
volume = "116",
number = "20",
pages = "i--i",
day = "15",
month = oct,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25231",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 2 09:34:04 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Anonymous:2016:IIu,
author = "Anonymous",
title = "Issue information",
journal = j-IJQC,
volume = "116",
number = "20",
pages = "1437--1441",
day = "15",
month = oct,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25232",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 2 09:34:04 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Stroppa:2016:TRA,
author = "Alessandro Stroppa and Paolo Barone and Domenico {Di
Sante} and Mario Cuoco and Silvia Picozzi and
Myung-Hwan Whangbo",
title = "Tutorial Review: Analogies between {Jahn--Teller} and
{Rashba} spin physics",
journal = j-IJQC,
volume = "116",
number = "20",
pages = "1442--1450",
day = "15",
month = oct,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25209",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 2 09:34:04 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Mahler:2016:RAP,
author = "Andrew Mahler and Benjamin G. Janesko",
title = "Revisiting alternative pathways in the
{Fischer--Tropsch} process: Accurate density functional
theory calculations on ``magic'' {Ru$_{12}$} clusters",
journal = j-IJQC,
volume = "116",
number = "20",
pages = "1451--1458",
day = "15",
month = oct,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25200",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 2 09:34:04 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Makarova:2016:CSS,
author = "Maria V. Makarova and Sergey G. Semenov and Olga A.
Guskova",
title = "Computational study of structure, electronic, and
microscopic charge transport properties of small
conjugated diketopyrrolopyrrole-thiophene molecules",
journal = j-IJQC,
volume = "116",
number = "20",
pages = "1459--1466",
day = "15",
month = oct,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25205",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 2 09:34:04 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Samanta:2016:CQM,
author = "Pabitra Narayan Samanta and Kalyan Kumar Das",
title = "Comparative {QM\slash MM} studies of {H$_2$}
adsorption on lithium doped single walled armchair and
zigzag nanotubes: {SiCNT}, {GeCNT}, and {SnCNT}",
journal = j-IJQC,
volume = "116",
number = "20",
pages = "1467--1476",
day = "15",
month = oct,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25208",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 2 09:34:04 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Tashakor:2016:FDI,
author = "Saeedeh Tashakor and Mohammad R. Noorbala and Mansoor
Namazian",
title = "{F$_2$} dimer: Improved intermolecular potential
energy surface using ab initio calculations",
journal = j-IJQC,
volume = "116",
number = "20",
pages = "1477--1485",
day = "15",
month = oct,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25216",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 2 09:34:04 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Staykov:2016:ODP,
author = "Aleksandar Staykov and Durgesh Derekar and Keisuke
Yamamura",
title = "Oxygen dissociation on palladium and gold core\slash
shell nanoparticles",
journal = j-IJQC,
volume = "116",
number = "20",
pages = "1486--1492",
day = "15",
month = oct,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25217",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 2 09:34:04 MDT 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Anonymous:2016:CIVx,
author = "Anonymous",
title = "Cover Image, Volume 116, Issue 21",
journal = j-IJQC,
volume = "116",
number = "21",
pages = "i--i",
day = "5",
month = nov,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25288",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 17 06:44:50 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Anonymous:2016:IIv,
author = "Anonymous",
title = "Issue information",
journal = j-IJQC,
volume = "116",
number = "21",
pages = "1493--1498",
day = "5",
month = nov,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25289",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 17 06:44:50 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Barone:2016:ETC,
author = "Vincenzo Barone",
title = "Editorial: Theoretical and computational chemistry in
{Italy}",
journal = j-IJQC,
volume = "116",
number = "21",
pages = "1499--1500",
day = "5",
month = nov,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25291",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 17 06:44:50 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Munoz-Garcia:2016:POP,
author = "Ana B. Mu{\~n}oz-Garc{\'\i}a and Michele Pavone",
title = "Perspective: From oxide to proton conduction: a
quantum-chemical perspective on the versatility of
{Sr$_2$Fe$_{1.5}$Mo$_{0.5}$O$_{6 - \delta }$}-based
materials",
journal = j-IJQC,
volume = "116",
number = "21",
pages = "1501--1506",
day = "5",
month = nov,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25170",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 17 06:44:50 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Sicilia:2016:PCM,
author = "Emilia Sicilia",
title = "Perspective: Computation modeling as a tool for the
exploration of complex multistep reaction cycles in
homogeneous catalysis. {Some} selected examples in the
framework of the use of hydrogen as a fuel of the
future",
journal = j-IJQC,
volume = "116",
number = "21",
pages = "1507--1512",
day = "5",
month = nov,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25201",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 17 06:44:50 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Puzzarini:2016:PAM,
author = "Cristina Puzzarini",
title = "Perspective: Accurate molecular structures of small-
and medium-sized molecules",
journal = j-IJQC,
volume = "116",
number = "21",
pages = "1513--1519",
day = "5",
month = nov,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25202",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 17 06:44:50 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Pedone:2016:RRA,
author = "Alfonso Pedone",
title = "Reviews: Recent advances in solid-state {NMR}
computational spectroscopy: the case of
alumino-silicate glasses",
journal = j-IJQC,
volume = "116",
number = "21",
pages = "1520--1531",
day = "5",
month = nov,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25134",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 17 06:44:50 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Cappelli:2016:RIQ,
author = "Chiara Cappelli",
title = "Reviews: Integrated {QM}\slash polarizable {MM}\slash
continuum approaches to model chiroptical properties of
strongly interacting solute--solvent systems",
journal = j-IJQC,
volume = "116",
number = "21",
pages = "1532--1542",
day = "5",
month = nov,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25199",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 17 06:44:50 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Bloino:2016:TRA,
author = "Julien Bloino and Alberto Baiardi and Ma{\l}gorzata
Biczysko",
title = "Tutorial Reviews: Aiming at an accurate prediction of
vibrational and electronic spectra for medium-to-large
molecules: an overview",
journal = j-IJQC,
volume = "116",
number = "21",
pages = "1543--1574",
day = "5",
month = nov,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25188",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 17 06:44:50 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Bonfanti:2016:TRC,
author = "Matteo Bonfanti and Rocco Martinazzo",
title = "Tutorial Reviews: Classical and quantum dynamics at
surfaces: {Basic} concepts from simple models",
journal = j-IJQC,
volume = "116",
number = "21",
pages = "1575--1602",
day = "5",
month = nov,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25192",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 17 06:44:50 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Baseggio:2016:SNU,
author = "Oscar Baseggio and Martina {De Vetta} and Giovanna
Fronzoni and Mauro Stener and Alessandro Fortunelli",
title = "Software News \& Updates: a new time-dependent
density-functional method for molecular plasmonics:
{Formalism}, implementation, and the {Au$_{144}$
(SH)$_{60}$} case study",
journal = j-IJQC,
volume = "116",
number = "21",
pages = "1603--1611",
day = "5",
month = nov,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25175",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 17 06:44:50 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Anonymous:2016:CIVy,
author = "Anonymous",
title = "Cover Image, Volume 116, Issue 22",
journal = j-IJQC,
volume = "116",
number = "22",
pages = "i--i",
day = "15",
month = nov,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25300",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 17 06:44:51 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Anonymous:2016:IIw,
author = "Anonymous",
title = "Issue information",
journal = j-IJQC,
volume = "116",
number = "22",
pages = "1613--1617",
day = "15",
month = nov,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25290",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 17 06:44:51 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Skouteris:2016:PTD,
author = "Dimitrios Skouteris",
title = "Perspective: Time-dependent calculations on systems of
chemical interest: Dynamical and kinetic approaches",
journal = j-IJQC,
volume = "116",
number = "22",
pages = "1618--1622",
day = "15",
month = nov,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25233",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 17 06:44:51 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Fazio:2016:RCE,
author = "Gianluca Fazio and Lara Ferrighi and Daniele Perilli
and Cristiana {Di Valentin}",
title = "Reviews: Computational electrochemistry of doped
graphene as electrocatalytic material in fuel cells",
journal = j-IJQC,
volume = "116",
number = "22",
pages = "1623--1640",
day = "15",
month = nov,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25203",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 17 06:44:51 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Sala:2016:RKE,
author = "Fabio Della Sala and Eduardo Fabiano and Lucian A.
Constantin",
title = "Reviews: Kinetic-energy-density dependent semilocal
exchange-correlation functionals",
journal = j-IJQC,
volume = "116",
number = "22",
pages = "1641--1694",
day = "15",
month = nov,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25224",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 17 06:44:51 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Bruschi:2016:RCA,
author = "Maurizio Bruschi and Raffaella Breglia and Federica
Arrigoni and Piercarlo Fantucci and Luca {De Gioia}",
title = "Reviews: Computational approaches to the prediction of
the redox potentials of iron and copper bioinorganic
systems",
journal = j-IJQC,
volume = "116",
number = "22",
pages = "1695--1705",
day = "15",
month = nov,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25228",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 17 06:44:51 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Zerbetto:2016:TRM,
author = "Mirco Zerbetto and Antonino Polimeno",
title = "Tutorial Review: Multiscale modeling for interpreting
nuclear magnetic resonance relaxation in flexible
molecules",
journal = j-IJQC,
volume = "116",
number = "22",
pages = "1706--1722",
day = "15",
month = nov,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25215",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 17 06:44:51 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{DelGaldo:2016:SCB,
author = "Sara {Del Galdo} and Massimiliano Aschi and Andrea
Amadei",
title = "In silico characterization of bimolecular electron
transfer reactions: the ferrocene--ferrocenium reaction
as a test case",
journal = j-IJQC,
volume = "116",
number = "22",
pages = "1723--1730",
day = "15",
month = nov,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25212",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 17 06:44:51 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Salvadori:2016:SNU,
author = "Andrea Salvadori and Gianluca {Del Frate} and Marco
Pagliai and Giordano Mancini and Vincenzo Barone",
title = "Software News \& Updates: Immersive virtual reality in
computational chemistry: Applications to the analysis
of {QM} and {MM} data",
journal = j-IJQC,
volume = "116",
number = "22",
pages = "1731--1746",
day = "15",
month = nov,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25207",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 17 06:44:51 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Anonymous:2016:CIVz,
author = "Anonymous",
title = "Cover Image, Volume 116, Issue 23",
journal = j-IJQC,
volume = "116",
number = "23",
pages = "i--i",
day = "5",
month = dec,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25301",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 17 06:44:51 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Anonymous:2016:CIVaa,
author = "Anonymous",
title = "Cover Image, Volume 116, Issue 23",
journal = j-IJQC,
volume = "116",
number = "23",
pages = "ii--ii",
day = "5",
month = dec,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25304",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 17 06:44:51 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Anonymous:2016:IIx,
author = "Anonymous",
title = "Issue information",
journal = j-IJQC,
volume = "116",
number = "23",
pages = "1747--1751",
day = "5",
month = dec,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25302",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 17 06:44:51 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Chou:2016:QCT,
author = "Chia-Chun Chou",
title = "Quantum-classical transition equation with complex
trajectories",
journal = j-IJQC,
volume = "116",
number = "23",
pages = "1752--1762",
day = "5",
month = dec,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25218",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 17 06:44:51 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Bengtson:2016:QNE,
author = "Charlotta Bengtson and Michael Stenrup and Erik
Sj{\"o}qvist",
title = "Quantum nonlocality in the excitation energy transfer
in the {Fenna--Matthews--Olson} complex",
journal = j-IJQC,
volume = "116",
number = "23",
pages = "1763--1771",
day = "5",
month = dec,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25221",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 17 06:44:51 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Coe:2016:OSS,
author = "J. P. Coe and M. J. Paterson",
title = "Open-shell systems investigated with {Monte Carlo}
configuration interaction",
journal = j-IJQC,
volume = "116",
number = "23",
pages = "1772--1782",
day = "5",
month = dec,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25222",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 17 06:44:51 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Mehmood:2016:EDR,
author = "Arshad Mehmood and Benjamin G. Janesko",
title = "The electron delocalization range in stretched bonds",
journal = j-IJQC,
volume = "116",
number = "23",
pages = "1783--1795",
day = "5",
month = dec,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25225",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 17 06:44:51 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Ferdowsi:2016:TSM,
author = "Parnian Ferdowsi and Javad Mokhtari",
title = "Theoretical study of metal-free organic dyes based on
different configurations for efficient dye-sensitized
solar cells",
journal = j-IJQC,
volume = "116",
number = "23",
pages = "1796--1801",
day = "5",
month = dec,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25230",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 17 06:44:51 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Saha:2016:RVC,
author = "Jayanta K. Saha and Sukhamoy Bhattacharyya and Tapan
K. Mukherjee",
title = "{Ritz} variational calculation for the singly excited
states of compressed two-electron atoms",
journal = j-IJQC,
volume = "116",
number = "23",
pages = "1802--1813",
day = "5",
month = dec,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25234",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 17 06:44:51 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Mandelshtam:2016:LEC,
author = "Vladimir A. Mandelshtam",
title = "Letters to the {Editor}: Comment on {``Benchmarking
compressed sensing, super-resolution, and filter
diagonalization'' (Int. J. Quantum Chem. 2016, {\bf
116}, 1097)}",
journal = j-IJQC,
volume = "116",
number = "23",
pages = "1814--1817",
day = "5",
month = dec,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25219",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 17 06:44:51 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
note = "See \cite{Markovich:2016:BCS,Markovich:2016:LER}.",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Markovich:2016:LER,
author = "Thomas Markovich and Samuel M. Blau and Jacob N.
Sanders and Al{\'a}n Aspuru-Guzik",
title = "Letters to the {Editor}: Response to: {``Comment on
benchmarking compressed sensing, super-resolution, and
filter diagonalization''}",
journal = j-IJQC,
volume = "116",
number = "23",
pages = "1818--1821",
day = "5",
month = dec,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25220",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 17 06:44:51 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
note = "See \cite{Mandelshtam:2016:LEC,Markovich:2016:BCS}.",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Anonymous:2016:CIVab,
author = "Anonymous",
title = "Cover Image, Volume 116, Issue 24",
journal = j-IJQC,
volume = "116",
number = "24",
pages = "i--i",
day = "15",
month = dec,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25316",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 17 06:44:51 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Anonymous:2016:IIy,
author = "Anonymous",
title = "Issue information",
journal = j-IJQC,
volume = "116",
number = "24",
pages = "1823--1828",
day = "15",
month = dec,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25317",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 17 06:44:51 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Bo:2016:EQS,
author = "Maolin Bo and Yongling Guo and Yonghui Liu and Cheng
Peng and Yongli Huang and Chang Q. Sun",
title = "Enhanced quantum size effect in {Li} and {Na} clusters
via rare gas doping",
journal = j-IJQC,
volume = "116",
number = "24",
pages = "1829--1835",
day = "15",
month = dec,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25223",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 17 06:44:51 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Chatterjee:2016:HDP,
author = "Subhojyoti Chatterjee and Feng Wang",
title = "How different is pyrimidine as a core component of
{DNA} base from its diazine isomers: a {DFT} study?",
journal = j-IJQC,
volume = "116",
number = "24",
pages = "1836--1845",
day = "15",
month = dec,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25229",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 17 06:44:51 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Zhang:2016:CAL,
author = "Dawei Zhang and Haisheng Li and Huixian Wang and Liben
Li",
title = "Counter anion in {Li$^+$}-encapsulated {C$_{60}$} can
further enhance the rate of {Diels--Alder} reaction: a
{DFT} study",
journal = j-IJQC,
volume = "116",
number = "24",
pages = "1846--1850",
day = "15",
month = dec,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25283",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 17 06:44:51 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Lobayan:2016:DED,
author = "Rosana M. Lobayan and Roberto C. Bochicchio and Carlos
P{\'e}rez del Valle",
title = "Depicting electronic distributions from accurate
computational first principles: On the relationship
between the complex patterns of bonding interaction and
the back-donation phenomenon",
journal = j-IJQC,
volume = "116",
number = "24",
pages = "1851--1861",
day = "15",
month = dec,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25285",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 17 06:44:51 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{ElHoudaBensiradj:2016:TSS,
author = "Nour {El Houda Bensiradj} and Amar Saal and Azeddine
Dekhira and Ourida Ouamerali",
title = "Theoretical study of selenium and tellurium impurities
in {(ZnO)$_6$} clusters using {DFT} and {TDDFT}",
journal = j-IJQC,
volume = "116",
number = "24",
pages = "1862--1871",
day = "15",
month = dec,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25287",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 17 06:44:51 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Zhao:2016:CAR,
author = "Chengxi Zhao and Yunxiang Lu and Guimin Wang and
Weiliang Zhu",
title = "Cation--anion radical interactions between
halopyridinium cations and metal dithiolene complexes
{[M(C$_2$ S$_2$)$_2$ CN]$^{- \bullet }$}: a theoretical
study of halogen bonds in conducting or magnetic
molecular materials",
journal = j-IJQC,
volume = "116",
number = "24",
pages = "1872--1881",
day = "15",
month = dec,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25293",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 17 06:44:51 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Mendez:2016:DIM,
author = "Alejandra M. P. Mendez and Dar{\'\i}o M. Mitnik and
Jorge E. Miraglia",
title = "Depurated inversion method for orbital-specific
exchange potentials",
journal = j-IJQC,
volume = "116",
number = "24",
pages = "1882--1890",
day = "15",
month = dec,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25295",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 17 06:44:51 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
note = "See comment \cite{Cinal:2020:CDI} and reply
\cite{Mitnik:2020:RCD}.",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Cruz:2016:LEC,
author = "S. A. Cruz and H. Olivares-Pil{\'o}n",
title = "Letters to the {Editor}: Comment on {``The effect of
confinement on the electronic energy and polarizability
of a hydrogen molecular ion'' by Josimar Fernando da
Silva, Fabricio Ramos Silva and Elso Drigo Filho, Int.
J. Quantum Chem. 2016, {\bf 116}, 497--503}",
journal = j-IJQC,
volume = "116",
number = "24",
pages = "1891--1893",
day = "15",
month = dec,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25298",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 17 06:44:51 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
note = "See \cite{daSilva:2016:ECE,daSilva:2016:LER}.",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{daSilva:2016:LER,
author = "J. Fernando da Silva and F. Ramos Silva and E. Drigo
Filho",
title = "Letters to the {Editor}: Response to: {``Comment on
`The effect of confinement on the electronic energy and
polarizability of a hydrogen molecular ion'\,''}",
journal = j-IJQC,
volume = "116",
number = "24",
pages = "1894--1897",
day = "15",
month = dec,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25297",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 17 06:44:51 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
note = "See \cite{daSilva:2016:ECE,Cruz:2016:LEC}.",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Kim:2016:CPD,
author = "Jaehoon Kim and Yousung Jung",
title = "Corrigendum: {A} perspective on the density matrix
purification for linear scaling electronic structure
calculations",
journal = j-IJQC,
volume = "116",
number = "24",
pages = "1898--1898",
day = "15",
month = dec,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25305",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 17 06:44:51 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
note = "See \cite{Kim:2016:PPD}.",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Anonymous:2017:CIVa,
author = "Anonymous",
title = "Cover Image, Volume 117, Issue 1",
journal = j-IJQC,
volume = "117",
number = "1",
pages = "i--i",
day = "5",
month = jan,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25236",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Feb 20 12:01:34 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Anonymous:2017:CIVb,
author = "Anonymous",
title = "Cover Image, Volume 117, Issue 1",
journal = j-IJQC,
volume = "117",
number = "1",
pages = "ii--ii",
day = "5",
month = jan,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25333",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Feb 20 12:01:34 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Anonymous:2017:IIa,
author = "Anonymous",
title = "Issue information",
journal = j-IJQC,
volume = "117",
number = "1",
pages = "1--5",
day = "5",
month = jan,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25235",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Feb 20 12:01:34 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Cavalleri:2017:ERR,
author = "Matteo Cavalleri",
title = "Editorial: Recognizing Reviewers",
journal = j-IJQC,
volume = "117",
number = "1",
pages = "6--6",
day = "5",
month = jan,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25323",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Feb 20 12:01:34 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Tulyabaev:2017:TRD,
author = "Arthur R. Tulyabaev and Ilya I. Kiryanov and Ilnaz S.
Samigullin and Leonard M. Khalilov",
title = "Are there reliable {DFT} approaches for {$^{13}$C}
{NMR} chemical shift predictions of fullerene
{C$_{60}$} derivatives?",
journal = j-IJQC,
volume = "117",
number = "1",
pages = "7--14",
day = "5",
month = jan,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25299",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Feb 20 12:01:34 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Ng:2017:IEI,
author = "Yee-Hong Ng and Ryan P. A. Bettens",
title = "Improving on equilibrium isotropic nuclear shielding
constants",
journal = j-IJQC,
volume = "117",
number = "1",
pages = "15--23",
day = "5",
month = jan,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25303",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Feb 20 12:01:34 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Johansson:2017:NLA,
author = "Adam Johannes Johansson",
title = "Noninnocence of the ligand atoms in iron-porphine:
Chemical consequences of the delocalized electron
spin",
journal = j-IJQC,
volume = "117",
number = "1",
pages = "24--32",
day = "5",
month = jan,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25306",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Feb 20 12:01:34 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Suzuki:2017:MLA,
author = "Teppei Suzuki and Ryo Tamura and Tsuyoshi Miyazaki",
title = "Machine learning for atomic forces in a crystalline
solid: Transferability to various temperatures",
journal = j-IJQC,
volume = "117",
number = "1",
pages = "33--39",
day = "5",
month = jan,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25307",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Feb 20 12:01:34 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Finzel:2017:SMS,
author = "Kati Finzel and Alexey I. Baranov",
title = "A simple model for the {Slater} exchange potential and
its performance for solids",
journal = j-IJQC,
volume = "117",
number = "1",
pages = "40--47",
day = "5",
month = jan,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25312",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Feb 20 12:01:34 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Dehesa:2017:EMR,
author = "Jes{\'u}s S. Dehesa and Irene V. Toranzo and David
Puertas-Centeno",
title = "Entropic measures of {Rydberg}-like harmonic states",
journal = j-IJQC,
volume = "117",
number = "1",
pages = "48--56",
day = "5",
month = jan,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25315",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Feb 20 12:01:34 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Drazic:2017:TTD,
author = "Milo{\v{s}} S. Dra{\v{z}}i{\'c} and Viktor Cerovski
and Radomir Zikic",
title = "Theory of time-dependent nonequilibrium transport
through a single molecule in a nonorthogonal basis
set",
journal = j-IJQC,
volume = "117",
number = "1",
pages = "57--73",
day = "5",
month = jan,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25318",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Feb 20 12:01:34 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Anonymous:2017:CIVc,
author = "Anonymous",
title = "Cover Image, Volume 117, Issue 2",
journal = j-IJQC,
volume = "117",
number = "2",
pages = "i--i",
day = "15",
month = jan,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25238",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Feb 20 12:01:34 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Anonymous:2017:CIVd,
author = "Anonymous",
title = "Cover Image, Volume 117, Issue 2",
journal = j-IJQC,
volume = "117",
number = "2",
pages = "ii--ii",
day = "15",
month = jan,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25340",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Feb 20 12:01:34 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Anonymous:2017:IIb,
author = "Anonymous",
title = "Issue information",
journal = j-IJQC,
volume = "117",
number = "2",
pages = "75--79",
day = "15",
month = jan,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25237",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Feb 20 12:01:34 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Fortenberry:2017:ESI,
author = "Ryan C. Fortenberry",
title = "Editorial: Special issue: Computational
astrochemistry",
journal = j-IJQC,
volume = "117",
number = "2",
pages = "80--80",
day = "15",
month = jan,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25322",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Feb 20 12:01:34 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Fortenberry:2017:RQA,
author = "Ryan C. Fortenberry",
title = "Review: Quantum astrochemical spectroscopy",
journal = j-IJQC,
volume = "117",
number = "2",
pages = "81--91",
day = "15",
month = jan,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25180",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Feb 20 12:01:34 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Tennyson:2017:SNU,
author = "Jonathan Tennyson and Sergei N. Yurchenko",
title = "Software News \& Updates: The {ExoMol} project:
Software for computing large molecular line lists",
journal = j-IJQC,
volume = "117",
number = "2",
pages = "92--103",
day = "15",
month = jan,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25190",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Feb 20 12:01:34 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Dickerson:2017:GPE,
author = "Shelby D. Dickerson and Nathan J. DeYonker",
title = "Gas phase electronic structure of the $ 3 d $ metal
monoacetylides {(MCCH, M = Sc \ldots{} Zn)}",
journal = j-IJQC,
volume = "117",
number = "2",
pages = "104--128",
day = "15",
month = jan,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25206",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Feb 20 12:01:34 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Puzzarini:2017:PAC,
author = "Cristina Puzzarini",
title = "Perspective: Astronomical complex organic molecules:
Quantum chemistry meets rotational spectroscopy",
journal = j-IJQC,
volume = "117",
number = "2",
pages = "129--138",
day = "15",
month = jan,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25284",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Feb 20 12:01:34 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Wang:2017:CFR,
author = "Xiaohong Wang and Joel M. Bowman",
title = "Calculating {Feshbach} resonances in {HCO} using an
extension of {Q$_{im}$}-path theory",
journal = j-IJQC,
volume = "117",
number = "2",
pages = "139--145",
day = "15",
month = jan,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25286",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Feb 20 12:01:34 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Candian:2017:PAI,
author = "Alessandra Candian and Cameron J. Mackie",
title = "Perspective: Anharmonic interstellar {PAH} molecules",
journal = j-IJQC,
volume = "117",
number = "2",
pages = "146--150",
day = "15",
month = jan,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25292",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Feb 20 12:01:34 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Anonymous:2017:CIVe,
author = "Anonymous",
title = "Cover Image, Volume 117, Issue 3",
journal = j-IJQC,
volume = "117",
number = "3",
pages = "i--i",
day = "5",
month = feb,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25240",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Feb 20 12:01:35 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Anonymous:2017:IIc,
author = "Anonymous",
title = "Issue information",
journal = j-IJQC,
volume = "117",
number = "3",
pages = "151--156",
day = "5",
month = feb,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25239",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Feb 20 12:01:35 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Kasende:2017:IBT,
author = "Okuma Emile Kasende and Aristote Matondo and Jules
Tshishimbi Muya and Steve Scheiner",
title = "Interactions between temozolomide and guanine and its
{S} and {Se}-substituted analogues",
journal = j-IJQC,
volume = "117",
number = "3",
pages = "157--169",
day = "5",
month = feb,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25294",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Feb 20 12:01:35 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Huang:2017:CSI,
author = "Jiayao Huang and Aiping Fu and Hongliang Li and Hao Li
and Tianshu Chu and Zonghua Wang",
title = "A computational study of ion speciation in mixtures of
protic ionic liquids with various molecular solvents:
Insight into the solvent polarity and anion basicity",
journal = j-IJQC,
volume = "117",
number = "3",
pages = "170--179",
day = "5",
month = feb,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25296",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Feb 20 12:01:35 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Almatarneh:2017:CMS,
author = "Mansour H. Almatarneh and Abd Al-Aziz A. Abu-Saleh and
Kabir M. Uddin and Raymond A. Poirier and Peter
L. Warburton",
title = "A computational mechanistic study of the deamination
reaction of melamine",
journal = j-IJQC,
volume = "117",
number = "3",
pages = "180--189",
day = "5",
month = feb,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25308",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Feb 20 12:01:35 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Valadbeigi:2017:DNO,
author = "Younes Valadbeigi",
title = "Design of neutral organic superacids using fulvene
derivatives with di-enol substituent",
journal = j-IJQC,
volume = "117",
number = "3",
pages = "190--196",
day = "5",
month = feb,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25309",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Feb 20 12:01:35 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{daSilva:2017:QTA,
author = "Natieli Alves da Silva and Luiz Alberto Terrabuio and
Roberto Luiz Andrade Haiduke",
title = "A quantum theory atoms in molecules investigation of
{Lewis} base protonation",
journal = j-IJQC,
volume = "117",
number = "3",
pages = "197--207",
day = "5",
month = feb,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25310",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Feb 20 12:01:35 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Srivastava:2017:CBA,
author = "Ambrish Kumar Srivastava and Neeraj Misra",
title = "Competition between alkalide characteristics and
nonlinear optical properties in {OLi$_3$MLi$_3$O (M =
Li, Na, and K)} complexes",
journal = j-IJQC,
volume = "117",
number = "3",
pages = "208--212",
day = "5",
month = feb,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25313",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Feb 20 12:01:35 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Vallejo:2017:IES,
author = "Emmanuel Vallejo and Miguel Fuentes-Cabrera and Bobby
G. Sumpter and Eduardo Rangel Cortes",
title = "Isomeric effects on the self-assembly of a plausible
prebiotic nucleoside analogue: a theoretical study",
journal = j-IJQC,
volume = "117",
number = "3",
pages = "213--221",
day = "5",
month = feb,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25314",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Feb 20 12:01:35 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Anonymous:2017:CIVf,
author = "Anonymous",
title = "Cover Image, Volume 117, Issue 4",
journal = j-IJQC,
volume = "117",
number = "4",
pages = "??--??",
day = "15",
month = feb,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25242",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Feb 20 12:01:35 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Anonymous:2017:IId,
author = "Anonymous",
title = "Issue information",
journal = j-IJQC,
volume = "117",
number = "4",
pages = "??--??",
day = "15",
month = feb,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25241",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Feb 20 12:01:35 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{deAndrade:2017:SET,
author = "Railton B. de Andrade and Elizete Ventura and Silmar
A. do Monte",
title = "Solvent effect on the tautomers' stabilities of
protonated {$N, N$}-dimethylnitrosamine: the role of
hydrogen bonds network",
journal = j-IJQC,
volume = "117",
number = "4",
pages = "??--??",
day = "15",
month = feb,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25311",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Feb 20 12:01:35 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Kaliyeva:2017:SCD,
author = "Laura Kaliyeva and Shingis Zhumagali and Nuriya
Akhmetova and Amir Karton and Robert J. O'Reilly",
title = "Stability of the chlorinated derivatives of the
{DNA\slash RNA} nucleobases, purine and pyrimidine
toward radical formation via homolytic {C Cl} bond
dissociation",
journal = j-IJQC,
volume = "117",
number = "4",
pages = "??--??",
day = "15",
month = feb,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25319",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Feb 20 12:01:35 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Li:2017:TSR,
author = "Yan Li and Shiwen Du",
title = "Theoretical study on the reaction mechanisms and
stereoselectivities of {DABCO}-catalyzed
{Rauhut--Currier}\slash cyclization reaction of methyl
acrylate with $2$-benzoyl-$3$-phenyl-acrylonitrile",
journal = j-IJQC,
volume = "117",
number = "4",
pages = "??--??",
day = "15",
month = feb,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25325",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Feb 20 12:01:35 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Liu:2017:TIS,
author = "Xian-He Liu and Zeng-Xia Zhao and Wei Zhang and
Ting-Ting Yin and Hong-Xing Zhang",
title = "Theoretical investigation on the spectroscopic
properties of furylfulgide with different substituents
and design of novel bis-furylfulgimide photochromes",
journal = j-IJQC,
volume = "117",
number = "4",
pages = "??--??",
day = "15",
month = feb,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25327",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Feb 20 12:01:35 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Mangondo:2017:ORS,
author = "Paidamwoyo Mangondo and Ignacy Cukrowski",
title = "On the origin of the relative stability of {Zn$^{II}$
NTA} and {Zn$^{II}$ NTPA} metal complexes. {An} insight
from the {IQA}, {IQF}, and {$ \pi $-FARMS} methods",
journal = j-IJQC,
volume = "117",
number = "4",
pages = "??--??",
day = "15",
month = feb,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25321",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Feb 20 12:01:35 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Moon:2017:SOI,
author = "Jiwon Moon and Jeong Sik Lim and Joonghan Kim",
title = "Spin-orbit ab initio and density functional theory
investigation of bismuth monoboronyl, {BiBO}",
journal = j-IJQC,
volume = "117",
number = "4",
pages = "??--??",
day = "15",
month = feb,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25324",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Feb 20 12:01:35 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Wang:2017:SCC,
author = "Jia Wang and Xing Dai and Wanrun Jiang and Tianrong Yu
and Zhigang Wang",
title = "The self-consistent charge density functional
tight-binding theory study of carbon adatoms using
tuned {Hubbard U} parameters",
journal = j-IJQC,
volume = "117",
number = "4",
pages = "??--??",
day = "15",
month = feb,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25320",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Feb 20 12:01:35 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Ziegler:2017:CSS,
author = "Eric W. Ziegler and James Clayton Baum and Alan B.
Brown and Gail S. Blaustein",
title = "A computational study of substituent effects on the
stability and geometry of carbazole--pyridine
complexes",
journal = j-IJQC,
volume = "117",
number = "4",
pages = "??--??",
day = "15",
month = feb,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25326",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Feb 20 12:01:35 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Anonymous:2017:CIVg,
author = "Anonymous",
title = "Cover Image, Volume 117, Issue 5",
journal = j-IJQC,
volume = "117",
number = "5",
pages = "??--??",
day = "5",
month = mar,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25244",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Feb 20 12:01:36 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Anonymous:2017:IIe,
author = "Anonymous",
title = "Issue information",
journal = j-IJQC,
volume = "117",
number = "5",
pages = "??--??",
day = "5",
month = mar,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25243",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Feb 20 12:01:36 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Cao:2017:TSE,
author = "Jun Cao",
title = "A theoretical study of the excited-state decay of
acylhydrazones",
journal = j-IJQC,
volume = "117",
number = "5",
pages = "??--??",
day = "5",
month = mar,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25330",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Feb 20 12:01:36 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Finzel:2017:ACB,
author = "Kati Finzel",
title = "About the compatibility between ansatzes and
constraints for a local formulation of orbital-free
density functional theory",
journal = j-IJQC,
volume = "117",
number = "5",
pages = "??--??",
day = "5",
month = mar,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25329",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Feb 20 12:01:36 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Khodja:2017:CRV,
author = "A. Khodja and F. Benamira and L. Guechi",
title = "Comment on {``The rotation--vibration spectrum of
diatomic molecules with the Tietz--Hua rotating
oscillator''}",
journal = j-IJQC,
volume = "117",
number = "5",
pages = "??--??",
day = "5",
month = mar,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25334",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Feb 20 12:01:36 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
note = "See \cite{Hamzavi:2012:RVS}.",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Manzoor:2017:CSO,
author = "Taniya Manzoor and Summera Asmi and Saba Niaz and
Altaf Hussain Pandith",
title = "Computational studies on optoelectronic and charge
transfer properties of some perylene-based donor-$ \pi
$-acceptor systems for dye sensitized solar cell
applications",
journal = j-IJQC,
volume = "117",
number = "5",
pages = "??--??",
day = "5",
month = mar,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25332",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Feb 20 12:01:36 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Munoz-Castro:2017:AAX,
author = "Alvaro Mu{\~n}oz-Castro and R. Bruce King",
title = "{Au$_{10}^{2+}$} and {Au$_6$ X$_4^{2+}$} clusters:
Superatomic molecules bearing an {SP$^3$}-hybrid
{Au$_6$} core",
journal = j-IJQC,
volume = "117",
number = "5",
pages = "??--??",
day = "5",
month = mar,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25331",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Feb 20 12:01:36 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Shukla:2017:FGM,
author = "Rishabh Shukla and Debmalya Ray and Kanchan Sarkar and
Mayank Kumar Dixit and Shankar Prasad Bhattacharyya",
title = "Flying onto global minima on potential energy
surfaces: a swarm intelligence guided route to
molecular electronic structure",
journal = j-IJQC,
volume = "117",
number = "5",
pages = "??--??",
day = "5",
month = mar,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25328",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Feb 20 12:01:36 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Anonymous:2017:CIVh,
author = "Anonymous",
title = "Cover Image, Volume 117, Issue 6",
journal = j-IJQC,
volume = "117",
number = "6",
pages = "??--??",
day = "15",
month = mar,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25246",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Feb 20 12:01:36 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Anonymous:2017:IIf,
author = "Anonymous",
title = "Issue information",
journal = j-IJQC,
volume = "117",
number = "6",
pages = "??--??",
day = "15",
month = mar,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25245",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Feb 20 12:01:36 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Bian:2017:IRM,
author = "Cheng Bian and Yu Li and Shujuan Wang and Xinli
Jing",
title = "Initial reaction mechanism between {HO$ \cdot $} and
{bisphenol-F}: Conformational dependence and the role
of nonbond interactions",
journal = j-IJQC,
volume = "117",
number = "6",
pages = "??--??",
day = "15",
month = mar,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25342",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Feb 20 12:01:36 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Lumb:2017:RSB,
author = "Sonia Lumb and Shalini Lumb and Vinod Prasad",
title = "Rovibrational spectra of bounded diatomic molecules",
journal = j-IJQC,
volume = "117",
number = "6",
pages = "??--??",
day = "15",
month = mar,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25339",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Feb 20 12:01:36 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Man:2017:ICH,
author = "Nguyen Thi Hong Man and Pham Le Nhan and Vien Vo and
Duong Tuan Quang and Nguyen Tien Trung",
title = "An insight into {C H\dottedbond N} hydrogen bond and
stability of the complexes formed by trihalomethanes
with ammonia and its monohalogenated derivatives",
journal = j-IJQC,
volume = "117",
number = "6",
pages = "??--??",
day = "15",
month = mar,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25338",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Feb 20 12:01:36 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Miralrio:2017:SSE,
author = "Alan Miralrio and Luis Enrique Sansores",
title = "Structures, stabilities, and electronic properties of
fullerene {C$_{36}$} with endohedral atomic {Sc}, {Y},
and {La}: a dispersion-corrected {DFT} study",
journal = j-IJQC,
volume = "117",
number = "6",
pages = "??--??",
day = "15",
month = mar,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25335",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Feb 20 12:01:36 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Walter:2017:ATD,
author = "Christof Walter and Veronika Kr{\"a}mer and Bernd
Engels",
title = "On the applicability of time-dependent density
functional theory {(TDDFT)} and semiempirical methods
to the computation of excited-state potential energy
surfaces of perylene-based dye-aggregates",
journal = j-IJQC,
volume = "117",
number = "6",
pages = "??--??",
day = "15",
month = mar,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25337",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Feb 20 12:01:36 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Zheng:2017:TME,
author = "Min Zheng and Jissy A. Kuriappan and Mark P. Waller",
title = "Toward more efficient density-based adaptive {QM\slash
MM} methods",
journal = j-IJQC,
volume = "117",
number = "6",
pages = "??--??",
day = "15",
month = mar,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25336",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Feb 20 12:01:36 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Anonymous:2017:CIVi,
author = "Anonymous",
title = "Cover Image, Volume 117, Issue 7",
journal = j-IJQC,
volume = "117",
number = "7",
pages = "??--??",
day = "5",
month = apr,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25248",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Mar 31 07:26:13 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Anonymous:2017:IIg,
author = "Anonymous",
title = "Issue information",
journal = j-IJQC,
volume = "117",
number = "7",
pages = "??--??",
day = "5",
month = apr,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25247",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Mar 31 07:26:13 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Cortes-Arriagada:2017:APA,
author = "Diego Cort{\'e}s-Arriagada",
title = "Adsorption of polycyclic aromatic hydrocarbons onto
graphyne: Comparisons with graphene",
journal = j-IJQC,
volume = "117",
number = "7",
pages = "??--??",
day = "5",
month = apr,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25346",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Mar 31 07:26:13 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Domagala:2017:HBV,
author = "Ma{\l}gorzata Domaga{\l}a and Aneta Luty{\'n}ska and
Marcin Palusiak",
title = "Halogen bond versus hydrogen bond: the many-body
interactions approach",
journal = j-IJQC,
volume = "117",
number = "7",
pages = "??--??",
day = "5",
month = apr,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25348",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Mar 31 07:26:13 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Lee:2017:CSV,
author = "Jae Young Lee and Ahhyun Kim and Woo-Suk Oh and
Bonggeun Shong",
title = "Computational study on vapor phase coupling reaction
between diiso(thio)cyanates with diamines, diols, and
dithiols",
journal = j-IJQC,
volume = "117",
number = "7",
pages = "??--??",
day = "5",
month = apr,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25341",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Mar 31 07:26:13 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Owens:2017:SSS,
author = "Frank J. Owens",
title = "Structure and stability of solvation complexes of
trimethyl phosphate and dimethyl methyl phosphonate",
journal = j-IJQC,
volume = "117",
number = "7",
pages = "??--??",
day = "5",
month = apr,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25347",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Mar 31 07:26:13 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Wang:2017:HAB,
author = "Weizhou Wang and Yu Zhang and Yi-Bo Wang",
title = "Highly accurate benchmark calculations of the
interaction energies in the complexes {C$_6$H$_6$ $
\cdots $ C$_6$X$_6$ (X = F, Cl, Br, and I)}",
journal = j-IJQC,
volume = "117",
number = "7",
pages = "??--??",
day = "5",
month = apr,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25345",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Mar 31 07:26:13 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Zhang:2017:ERD,
author = "Yuan Zhang and En Cao and Shoubao Gao and Xin Huang
and Qingtian Meng and Yuzhi Song",
title = "Exploring the reaction dynamics of {O($^3$P) + H2 +
(X$^2\Sigma_g^+$) OH$^+$ (X$^3\Sigma^-$) + H($^2$S)}
reaction with time-dependent wave packet method",
journal = j-IJQC,
volume = "117",
number = "7",
pages = "??--??",
day = "5",
month = apr,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25343",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Mar 31 07:26:13 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Anonymous:2017:CIVj,
author = "Anonymous",
title = "Cover Image, Volume 117, Issue 8",
journal = j-IJQC,
volume = "117",
number = "8",
pages = "??--??",
day = "15",
month = apr,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25250",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Mar 31 07:26:14 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Anonymous:2017:IIh,
author = "Anonymous",
title = "Issue information",
journal = j-IJQC,
volume = "117",
number = "8",
pages = "??--??",
day = "15",
month = apr,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25249",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Mar 31 07:26:14 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Biancardi:2017:FDC,
author = "Alessandro Biancardi and Tarita Biver and Benedetta
Mennucci",
title = "Fluorescent dyes in the context of {DNA}-binding: the
case of {Thioflavin T}",
journal = j-IJQC,
volume = "117",
number = "8",
pages = "??--??",
day = "15",
month = apr,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25349",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Mar 31 07:26:14 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Chauhan:2017:SAC,
author = "Rabeet Singh Chauhan and Manoj K. Harbola",
title = "Study of adiabatic connection in density functional
theory with an accurate wavefunction for two-electron
spherical systems",
journal = j-IJQC,
volume = "117",
number = "8",
pages = "??--??",
day = "15",
month = apr,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25344",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Mar 31 07:26:14 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Khandy:2017:ISM,
author = "Shakeel Ahmad Khandy and Dinesh C. Gupta",
title = "Investigation of structural, magneto-electronic, and
thermoelectric response of ductile {SnAlO$_3$} from
high-throughput {DFT} calculations",
journal = j-IJQC,
volume = "117",
number = "8",
pages = "??--??",
day = "15",
month = apr,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25351",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Mar 31 07:26:14 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Mo:2017:EEM,
author = "Lixin Mo and Yanli Zeng and Xiaoyan Li and Lingpeng
Meng",
title = "The enhancing effects of molecule {X (X = PH$_2$Cl,
SHCl, ClCl)} on chalcogen--chalcogen interactions in
cyclic trimers {Y $ \cdots $ Y $ \cdots $ X (Y = SHCl,
SeHCl)}",
journal = j-IJQC,
volume = "117",
number = "8",
pages = "??--??",
day = "15",
month = apr,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25354",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Mar 31 07:26:14 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Wallace:2017:CCC,
author = "Andrew J. Wallace and Bryce E. Williamson and Deborah
L. Crittenden",
title = "Coupled cluster calculations provide a one-to-one
mapping between calculated and observed transition
energies in the electronic absorption spectrum of zinc
phthalocyanine",
journal = j-IJQC,
volume = "117",
number = "8",
pages = "??--??",
day = "15",
month = apr,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25350",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Mar 31 07:26:14 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Wang:2017:TSI,
author = "Liang Wang and Xing Wang and Ping Qian and Hong Guo",
title = "Theoretical study of interaction of heteroaromatic
compounds with a cluster model of kaolinite tetrahedral
surface",
journal = j-IJQC,
volume = "117",
number = "8",
pages = "??--??",
day = "15",
month = apr,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25352",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Mar 31 07:26:14 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Zhang:2017:TPS,
author = "Xiang-Biao Zhang and Bin-Bin Yu and Sheng-Meng Si and
Song Wang",
title = "Theoretical prediction on the synthesis of
2,3-dihydropyridines through {Co(III)-catalysed}
reaction of unsaturated oximes with alkenes",
journal = j-IJQC,
volume = "117",
number = "8",
pages = "??--??",
day = "15",
month = apr,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25353",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Mar 31 07:26:14 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Anonymous:2017:CIVk,
author = "Anonymous",
title = "Cover Image, Volume 117, Issue 9",
journal = j-IJQC,
volume = "117",
number = "9",
pages = "??--??",
day = "5",
month = may,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25252",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Mar 31 07:26:14 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Anonymous:2017:IIi,
author = "Anonymous",
title = "Issue information",
journal = j-IJQC,
volume = "117",
number = "9",
pages = "??--??",
day = "5",
month = may,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25251",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Mar 31 07:26:14 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Grunenberg:2017:IDC,
author = "J{\"o}rg Grunenberg",
title = "Ill-defined chemical concepts: the problem of
quantification",
journal = j-IJQC,
volume = "117",
number = "9",
pages = "??--??",
day = "5",
month = may,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25359",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Mar 31 07:26:14 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Kovacs:2017:BDF,
author = "Attila Kov{\'a}cs and Jan Cz. Dobrowolski and
S{\l}awomir Ostrowski and Joanna E. Rode",
title = "Benchmarking density functionals in conjunction with
{Grimme}'s dispersion correction for noble gas dimers
{(Ne$_2$, Ar$_2$, Kr$_2$, Xe$_2$, Rn$_2$)}",
journal = j-IJQC,
volume = "117",
number = "9",
pages = "??--??",
day = "5",
month = may,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25358",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Mar 31 07:26:14 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Rahman:2017:GFA,
author = "Faiz Ur Rahman and Rui-Qin Zhang",
title = "A {Green}'s function approach to the nonrelativistic
radial wave equation of hydrogen atom",
journal = j-IJQC,
volume = "117",
number = "9",
pages = "??--??",
day = "5",
month = may,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25360",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Mar 31 07:26:14 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Sirirak:2017:CDF,
author = "Jitnapa Sirirak and Darunee Sertphon and Wasinee
Phonsri and Phimphaka Harding and David J. Harding",
title = "Comparison of density functionals for the study of the
high spin low spin gap in {Fe(III)} spin crossover
complexes",
journal = j-IJQC,
volume = "117",
number = "9",
pages = "??--??",
day = "5",
month = may,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25362",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Mar 31 07:26:14 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Swann:2017:EPQ,
author = "Ellen T. Swann and Michelle L. Coote and Amanda S.
Barnard and Manolo C. Per",
title = "Efficient protocol for quantum {Monte Carlo}
calculations of hydrogen abstraction barriers:
Application to methanol",
journal = j-IJQC,
volume = "117",
number = "9",
pages = "??--??",
day = "5",
month = may,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25361",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Mar 31 07:26:14 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Anonymous:2017:CIVl,
author = "Anonymous",
title = "Cover Image, Volume 117, Issue 10",
journal = j-IJQC,
volume = "117",
number = "10",
pages = "??--??",
day = "15",
month = may,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25254",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Jun 13 12:05:49 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Anonymous:2017:IIj,
author = "Anonymous",
title = "Issue information",
journal = j-IJQC,
volume = "117",
number = "10",
pages = "??--??",
day = "15",
month = may,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25253",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Jun 13 12:05:49 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Feng:2017:RHG,
author = "Qingguo Feng and Raoul Noumbissi and Koushik Biswas
and Hideya Koizumi",
title = "The role of hydroxyl groups in interchain interactions
in cellulose {I$_\alpha $} and {I$_\beta $}",
journal = j-IJQC,
volume = "117",
number = "10",
pages = "??--??",
day = "15",
month = may,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25357",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Jun 13 12:05:49 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Finzel:2017:EFP,
author = "Kati Finzel and Paul W. Ayers",
title = "The exact {Fermi} potential yielding the
{Hartree--Fock} electron density from orbital-free
density functional theory",
journal = j-IJQC,
volume = "117",
number = "10",
pages = "??--??",
day = "15",
month = may,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25364",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Jun 13 12:05:49 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Irfan:2017:DDA,
author = "Muhammad Irfan and Javed Iqbal and Sana Sadaf and
Bertil Eliasson and Usman Ali Rana and Salah Ud-din
Khan and Khurshid Ayub",
title = "Design of donor--acceptor--donor {(D--A--D)} type
small molecule donor materials with efficient
photovoltaic parameters",
journal = j-IJQC,
volume = "117",
number = "10",
pages = "??--??",
day = "15",
month = may,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25363",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Jun 13 12:05:49 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Nakano:2017:DSDa,
author = "Masahiko Nakano and Junji Seino and Hiromi Nakai",
title = "Development of spin-dependent relativistic open-shell
{Hartree--Fock} theory with time-reversal symmetry
{(I)}: the unrestricted approach",
journal = j-IJQC,
volume = "117",
number = "10",
pages = "??--??",
day = "15",
month = may,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25356",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Jun 13 12:05:49 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Nakano:2017:DSDb,
author = "Masahiko Nakano and Ryota Nakamura and Junji Seino and
Hiromi Nakai",
title = "Development of spin-dependent relativistic open-shell
{Hartree--Fock} theory with time-reversal symmetry
{(II)}: the restricted open-shell approach",
journal = j-IJQC,
volume = "117",
number = "10",
pages = "??--??",
day = "15",
month = may,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25366",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Jun 13 12:05:49 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Anonymous:2017:CIVm,
author = "Anonymous",
title = "Cover Image, Volume 117, Issue 11",
journal = j-IJQC,
volume = "117",
number = "11",
pages = "??--??",
day = "5",
month = jun,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25256",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Jun 13 12:05:49 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Anonymous:2017:IIk,
author = "Anonymous",
title = "Issue information",
journal = j-IJQC,
volume = "117",
number = "11",
pages = "??--??",
day = "5",
month = jun,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25255",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Jun 13 12:05:49 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Enchev:2017:CIC,
author = "Venelin Enchev and Aleksandar Y. Mehandzhiyski",
title = "Computational insight on the chalcone formation
mechanism by the {Claisen--Schmidt} reaction",
journal = j-IJQC,
volume = "117",
number = "11",
pages = "??--??",
day = "5",
month = jun,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25365",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Jun 13 12:05:49 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Pooja:2017:QIE,
author = "Pooja and Aarti Sharma and Rama Gupta and Anil Kumar",
title = "Quantum information entropy of modified {Hylleraas}
plus exponential {Rosen--Morse} potential and squeezed
states",
journal = j-IJQC,
volume = "117",
number = "11",
pages = "??--??",
day = "5",
month = jun,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25368",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Jun 13 12:05:49 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Prasad:2017:CAM,
author = "Ajit Kumar Prasad and Phool Chand Mishra",
title = "Catalytic action of {Mn}-superoxide dismutase in
scavenging superoxide radical anion by double hydrogen
abstraction from dihydrolipoic acid: a theoretical
study",
journal = j-IJQC,
volume = "117",
number = "11",
pages = "??--??",
day = "5",
month = jun,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25355",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Jun 13 12:05:49 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Zhang:2017:TIT,
author = "Wei Zhang and Yan Qiao and Yang Wang and Mingsheng
Tang and Donghui Wei",
title = "Theoretical investigation toward
organophosphine-catalyzed $ [3 + 3] $ annulation of
{Morita--Baylis--Hillman} carbonates with azomethine
imines: Mechanism, origin of stereoselectivity, and
role of catalyst",
journal = j-IJQC,
volume = "117",
number = "11",
pages = "??--??",
day = "5",
month = jun,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25367",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Jun 13 12:05:49 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Zierkiewicz:2017:NIB,
author = "Wiktor Zierkiewicz and Mariusz Michalczyk and Dariusz
Bie{\'n}ko and Danuta Michalska and Th{\'e}r{\`e}se
Zeegers-Huyskens",
title = "Nature of the interaction between ammonia derivatives
and carbon disulfide. {A} theoretical investigation",
journal = j-IJQC,
volume = "117",
number = "11",
pages = "??--??",
day = "5",
month = jun,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25369",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Jun 13 12:05:49 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Alharbi:2017:KED,
author = "Fahhad H. Alharbi and Sabre Kais",
title = "Kinetic energy density for orbital-free density
functional calculations by axiomatic approach",
journal = j-IJQC,
volume = "117",
number = "12",
pages = "??--??",
day = "5",
month = jun,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25373",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Jun 13 12:05:49 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Anonymous:2017:CIVn,
author = "Anonymous",
title = "Cover Image, Volume 117, Issue 12",
journal = j-IJQC,
volume = "117",
number = "12",
pages = "??--??",
day = "5",
month = jun,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25258",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Jun 13 12:05:49 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Anonymous:2017:IIl,
author = "Anonymous",
title = "Issue information",
journal = j-IJQC,
volume = "117",
number = "12",
pages = "??--??",
day = "5",
month = jun,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25257",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Jun 13 12:05:49 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Huo:2017:MES,
author = "Rui-Ping Huo and Li-hui Guo and Fu-qiang Zhang and
Xiang Zhang",
title = "Multiple electronic state mechanism for carboryne
reaction with benzene: a {DFT} study",
journal = j-IJQC,
volume = "117",
number = "12",
pages = "??--??",
day = "5",
month = jun,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25372",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Jun 13 12:05:49 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Khungar:2017:PRP,
author = "Bharti Khungar and Ankita Roy and Anand Kumar and
Biswajit Sadhu and Mahesh Sundararajan",
title = "Predicting the redox properties of uranyl complexes
using electronic structure calculations",
journal = j-IJQC,
volume = "117",
number = "12",
pages = "??--??",
day = "5",
month = jun,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25370",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Jun 13 12:05:49 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Zhang:2017:MMB,
author = "Zhihui Zhang and Xuejun Feng and Qun Chen and Mingyang
He and Yaoming Xie and R. Bruce King and Henry F.
{Schaefer III}",
title = "Metal--metal bonding in biscycloheptatrienyl dimetal
compounds of the second-row transition metals",
journal = j-IJQC,
volume = "117",
number = "12",
pages = "??--??",
day = "5",
month = jun,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25374",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Jun 13 12:05:49 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Zhao:2017:SIT,
author = "Li Xia Zhao and Yuh Hijikata and Stephan Irle",
title = "Structural influence of transition metal {(Sc, Y, and
Lu)} atoms inside gold nanoparticles",
journal = j-IJQC,
volume = "117",
number = "12",
pages = "??--??",
day = "5",
month = jun,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25371",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Jun 13 12:05:49 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Anonymous:2017:CIVo,
author = "Anonymous",
title = "Cover Image, Volume 117, Issue 13",
journal = j-IJQC,
volume = "117",
number = "13",
pages = "??--??",
day = "5",
month = jun,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25260",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Jun 13 12:05:50 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Anonymous:2017:IIm,
author = "Anonymous",
title = "Issue information",
journal = j-IJQC,
volume = "117",
number = "13",
pages = "??--??",
day = "5",
month = jun,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25259",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Jun 13 12:05:50 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Javadi:2017:RSN,
author = "Nabi Javadi and Mostafa Najafi and Sirous Yourdkhani",
title = "On the role of substituent in noncovalent
functionalization of graphene and organophosphor
recognition: {IQA} and {SAPT} perspective",
journal = j-IJQC,
volume = "117",
number = "13",
pages = "??--??",
day = "5",
month = jun,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25379",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Jun 13 12:05:50 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Jiao:2017:BVS,
author = "Li Guang Jiao and Li Rong Zan and Yong Zhi Zhang and
Yew Kam Ho",
title = "Benchmark values of {Shannon} entropy for spherically
confined hydrogen atom",
journal = j-IJQC,
volume = "117",
number = "13",
pages = "??--??",
day = "5",
month = jun,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25375",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Jun 13 12:05:50 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Wang:2017:LFM,
author = "Yu Wang and Jian Wang and Hans Lischka",
title = "{Lagrange} function method for energy optimization
directly in the space of natural orbitals",
journal = j-IJQC,
volume = "117",
number = "13",
pages = "??--??",
day = "5",
month = jun,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25376",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Jun 13 12:05:50 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Zhang:2017:PPI,
author = "Laibin Zhang and Xiangmu Kong and Mei Wang and
Mengmeng Zheng",
title = "Photophysical properties of the isomorphic emissive
{RNA} nucleobase analogues and effect of water
solution, ribose, and base pairing: a theoretical
study",
journal = j-IJQC,
volume = "117",
number = "13",
pages = "??--??",
day = "5",
month = jun,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25377",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Jun 13 12:05:50 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Zheng:2017:IVS,
author = "Xiu-Jun Zheng and Ning Qu and Li-Chun Xuan and
Qing-Jiang Pan",
title = "Infrared vibrational spectra, electronic structures,
and formation reactions of polypyrrolic mono --- and
bis-actinyl complexes: a relativistic {DFT} study",
journal = j-IJQC,
volume = "117",
number = "13",
pages = "??--??",
day = "5",
month = jun,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25378",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Jun 13 12:05:50 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Alvarez-Thon:2017:IAH,
author = "Luis Alvarez-Thon and Liliana Mammino",
title = "An investigation of aromaticity in hydroxybenzenes
based on the study of magnetically induced current
density",
journal = j-IJQC,
volume = "117",
number = "14",
pages = "??--??",
day = "18",
month = jul,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25382",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Jun 13 12:05:50 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Anonymous:2017:CIVp,
author = "Anonymous",
title = "Cover Image, Volume 117, Issue 14",
journal = j-IJQC,
volume = "117",
number = "14",
pages = "??--??",
day = "18",
month = jul,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25262",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Jun 13 12:05:50 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Anonymous:2017:IIn,
author = "Anonymous",
title = "Issue information",
journal = j-IJQC,
volume = "117",
number = "14",
pages = "??--??",
day = "18",
month = jul,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25261",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Jun 13 12:05:50 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Jia:2017:IPT,
author = "Chun-Sheng Jia and Lie-Hui Zhang and Xiao-Long Peng",
title = "Improved {P{\"o}schl--Teller} potential energy model
for diatomic molecules",
journal = j-IJQC,
volume = "117",
number = "14",
pages = "??--??",
day = "18",
month = jul,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25383",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Jun 13 12:05:50 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Madugula:2017:MDP,
author = "Sita Sirisha Madugula and Soujanya Yarasi",
title = "Molecular design of porphyrin dyes for dye sensitized
solar cells: a quantitative structure property
relationship study",
journal = j-IJQC,
volume = "117",
number = "14",
pages = "??--??",
day = "18",
month = jul,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25385",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Jun 13 12:05:50 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Miranda-Quintana:2017:IHC,
author = "Ram{\'o}n Alain Miranda-Quintana and Paul W. Ayers",
title = "Interpolating {Hamiltonians} in chemical compound
space",
journal = j-IJQC,
volume = "117",
number = "14",
pages = "??--??",
day = "18",
month = jul,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25384",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Jun 13 12:05:50 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Yuan:2017:GXP,
author = "Meiling Yuan and Wentao Li and Maodu Chen",
title = "Global {X$^2$ A'} potential energy surface of
{Li$_2$H} and quantum dynamics of {H + Li$_2$ (X$^1
\Sigma_g^+$) Li + LiH (X$^1\Sigma^+$)} reaction",
journal = j-IJQC,
volume = "117",
number = "14",
pages = "??--??",
day = "18",
month = jul,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25380",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Jun 13 12:05:50 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Zhang:2017:HEC,
author = "Pan-Pan Zhang and Zeng-Zhao Li and Alexander Eisfeld",
title = "Hierarchy of equations to calculate the linear spectra
of molecular aggregates: Time-dependent and frequency
domain formulation",
journal = j-IJQC,
volume = "117",
number = "14",
pages = "??--??",
day = "18",
month = jul,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25386",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Jun 13 12:05:50 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Anonymous:2017:CIVq,
author = "Anonymous",
title = "Cover Image, Volume 117, Issue 15",
journal = j-IJQC,
volume = "117",
number = "15",
pages = "??--??",
day = "5",
month = aug,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25264",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Aug 18 09:48:11 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Anonymous:2017:IIo,
author = "Anonymous",
title = "Issue information",
journal = j-IJQC,
volume = "117",
number = "15",
pages = "??--??",
day = "5",
month = aug,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25263",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Aug 18 09:48:11 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{deArmino:2017:QFF,
author = "Diego J. Alonso de Armi{\~n}o and Carlos M.
Bustamante",
title = "A quartic force field coordinate substitution scheme
using hyperbolic sine coordinates",
journal = j-IJQC,
volume = "117",
number = "15",
pages = "??--??",
day = "5",
month = aug,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25390",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Aug 18 09:48:11 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Gao:2017:BWR,
author = "Wei Gao and Bin-Bin Wang and Xue-Jin Hu and Yong-Chang
Han",
title = "The ``bound wavefunction'' on the repulsive excited
{$^2 \Sigma_u^+(2 p \sigma_u)$} state of the {HD$^+$}
molecule",
journal = j-IJQC,
volume = "117",
number = "15",
pages = "??--??",
day = "5",
month = aug,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25394",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Aug 18 09:48:11 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Laguna:2017:ITM,
author = "Humberto G. Laguna and Robin P. Sagar",
title = "Information theoretical measures from cumulative and
survival densities in quantum systems",
journal = j-IJQC,
volume = "117",
number = "15",
pages = "??--??",
day = "5",
month = aug,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25387",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Aug 18 09:48:11 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Talukder:2017:SAB,
author = "Srijeeta Talukder and Pinaki Chaudhury and Subhasree
Ghosh",
title = "Simulated annealing-based optimal control over
tunneling process through {SDWP} and {Eckart} barrier:
a momentum basis representation",
journal = j-IJQC,
volume = "117",
number = "15",
pages = "??--??",
day = "5",
month = aug,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25388",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Aug 18 09:48:11 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Viegas:2017:AMC,
author = "Lu{\'\i}s P. Viegas",
title = "Assessment of model chemistries for
hydrofluoropolyethers: a {DFT\slash M08-HX} benchmark
study",
journal = j-IJQC,
volume = "117",
number = "15",
pages = "??--??",
day = "5",
month = aug,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25381",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Aug 18 09:48:11 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Yasrebi:2017:TIW,
author = "Sara Yasrebi and Zahra Jamshidi",
title = "Theoretical investigation of the weak interactions of
rare gas atoms with silver clusters by resonance
{Raman} spectroscopy modeling",
journal = j-IJQC,
volume = "117",
number = "15",
pages = "??--??",
day = "5",
month = aug,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25389",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Aug 18 09:48:11 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Anonymous:2017:CIVr,
author = "Anonymous",
title = "Cover Image, Volume 117, Issue 16",
journal = j-IJQC,
volume = "117",
number = "16",
pages = "??--??",
day = "15",
month = aug,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25266",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Aug 18 09:48:11 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Anonymous:2017:IIp,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "117",
number = "16",
pages = "??--??",
day = "15",
month = aug,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25265",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Aug 18 09:48:11 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Frank:2017:SMR,
author = "Irmgard Frank",
title = "A single-molecule reaction cascade: First-principles
molecular dynamics simulation",
journal = j-IJQC,
volume = "117",
number = "16",
pages = "??--??",
day = "15",
month = aug,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25395",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Aug 18 09:48:11 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Genova:2017:EOS,
author = "Alessandro Genova and Davide Ceresoli and Alisa
Krishtal and Oliviero Andreussi and Robert
A. {DiStasio, Jr.} and Michele Pavanello",
title = "{eQE}: an open-source density functional embedding
theory code for the condensed phase",
journal = j-IJQC,
volume = "117",
number = "16",
pages = "??--??",
day = "15",
month = aug,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25401",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Aug 18 09:48:11 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Liu:2017:CSS,
author = "Min-Hsien Liu and Chuan-Wen Liu",
title = "Comparative simulation study of chemical synthesis of
energetic ({R})-1,2,4-butanetriol trinitrate
plasticizer",
journal = j-IJQC,
volume = "117",
number = "16",
pages = "??--??",
day = "15",
month = aug,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25402",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Aug 18 09:48:11 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Nagy:2017:TTD,
author = "{\'A}gnes Nagy",
title = "Thermodynamical transcription of the density
functional theory with constant temperature",
journal = j-IJQC,
volume = "117",
number = "16",
pages = "??--??",
day = "15",
month = aug,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25396",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Aug 18 09:48:11 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Tezsevin:2017:DFT,
author = "Ilker Tezsevin and Cansu Demirtas and Isik Onal and
Cerag Dilek",
title = "Density functional theory study of interactions
between carbon dioxide and functionalized polyhedral
oligomeric silsesquioxanes",
journal = j-IJQC,
volume = "117",
number = "16",
pages = "??--??",
day = "15",
month = aug,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25397",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Aug 18 09:48:11 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Torres:2017:SFS,
author = "F. J. Torres and E. V. Lude{\~n}a and Y. Carrillo and
L. Rinc{\'o}n and P. Iza and D. Zambrano",
title = "Stability of finite subspaces in density functional
theory: Application to simple atoms",
journal = j-IJQC,
volume = "117",
number = "16",
pages = "??--??",
day = "15",
month = aug,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25400",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Aug 18 09:48:11 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Anonymous:2017:CIVs,
author = "Anonymous",
title = "Cover Image, Volume 117, Issue 17",
journal = j-IJQC,
volume = "117",
number = "17",
pages = "??--??",
day = "5",
month = sep,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25267",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Aug 18 09:48:11 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Anonymous:2017:IIq,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "117",
number = "17",
pages = "??--??",
day = "5",
month = sep,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25268",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Aug 18 09:48:11 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Chiou:2017:CTS,
author = "Mong-Feng Chiou and Wen-Shyan Sheu",
title = "Charge-transfer-to-solvent absorption spectra of
{I$^-$ (H$_2$ O)$_{3 - - 5}$} at a finite temperature
via simulation",
journal = j-IJQC,
volume = "117",
number = "17",
pages = "??--??",
day = "5",
month = sep,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25404",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Aug 18 09:48:11 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Chou:2017:VIS,
author = "Chia-Chun Chou and Jie Yao and Donald J. Kouri",
title = "{Volterra} inverse scattering series method for
one-dimensional quantum barrier scattering",
journal = j-IJQC,
volume = "117",
number = "17",
pages = "??--??",
day = "5",
month = sep,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25403",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Aug 18 09:48:11 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Kraus:2017:DHA,
author = "Peter Kraus and Irmgard Frank",
title = "On the dynamics of {H$_2$} adsorption on the {Pt(111)}
surface",
journal = j-IJQC,
volume = "117",
number = "17",
pages = "??--??",
day = "5",
month = sep,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25407",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Aug 18 09:48:11 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{OBrien:2017:CSP,
author = "Joseph Senan O'Brien and Matthew J. Allen and Gerardo
Andr{\'e}s Cisneros",
title = "Computational study of {pH}-responsive di-lanthanide
complexes",
journal = j-IJQC,
volume = "117",
number = "17",
pages = "??--??",
day = "5",
month = sep,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25406",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Aug 18 09:48:11 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Olivares-Pilon:2017:HHH,
author = "Horacio Olivares-Pil{\'o}n and Salvador A. Cruz",
title = "The {H}, {H$_2^+$}, and {HeH$^{2+}$} systems confined
by an impenetrable spheroidal cavity: {Revisited} study
via the {Lagrange}-mesh approach",
journal = j-IJQC,
volume = "117",
number = "17",
pages = "??--??",
day = "5",
month = sep,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25399",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Aug 18 09:48:11 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Anonymous:2017:CIVt,
author = "Anonymous",
title = "Cover Image, Volume 117, Issue 18",
journal = j-IJQC,
volume = "117",
number = "18",
pages = "??--??",
day = "15",
month = sep,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25270",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Aug 18 09:48:12 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Anonymous:2017:IIr,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "117",
number = "18",
pages = "??--??",
day = "15",
month = sep,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25269",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Aug 18 09:48:12 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Biswas:2017:INI,
author = "Abul Kalam Biswas and Amitava Das and Bishwajit
Ganguly",
title = "The influence of noncovalent interactions in
metal-free organic dye molecules to augment the
efficiency of dye sensitized solar cells: a
computational study",
journal = j-IJQC,
volume = "117",
number = "18",
pages = "??--??",
day = "15",
month = sep,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25415",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Aug 18 09:48:12 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Dudek:2017:CSC,
author = "John B. Dudek and Thomas Salomon and Sven
Fangh{\"a}nel and Sven Thorwirth",
title = "Carbon--sulfur chains: a high-resolution infrared and
quantum-chemical study of {C$_3$ S} and {SC$_7$S}",
journal = j-IJQC,
volume = "117",
number = "18",
pages = "??--??",
day = "15",
month = sep,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25414",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Aug 18 09:48:12 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Li:2017:MDD,
author = "Yan Li and Tingting Liu and Wenwen Fu",
title = "Mechanisms of {DABCO}- and {DMAP}-catalyzed $[2 + 4]$
cycloaddition reactions of methylallenoate with
methyleneindolonone: a {DFT} study",
journal = j-IJQC,
volume = "117",
number = "18",
pages = "??--??",
day = "15",
month = sep,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25408",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Aug 18 09:48:12 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Pereira:2017:BDF,
author = "Andreia T. Pereira and Ant{\'o}nio J. M. Ribeiro and
Pedro A. Fernandes and Maria J. Ramos",
title = "Benchmarking of density functionals for the kinetics
and thermodynamics of the hydrolysis of glycosidic
bonds catalyzed by glycosidases",
journal = j-IJQC,
volume = "117",
number = "18",
pages = "??--??",
day = "15",
month = sep,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25409",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Aug 18 09:48:12 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Wang:2017:RMH,
author = "Xiaoli Wang and Yongcheng Wang and Shuang Li and Yuwei
Zhang",
title = "Reaction mechanism of hydrogen cyanide catalyzed by
gas-phase titanium",
journal = j-IJQC,
volume = "117",
number = "18",
pages = "??--??",
day = "15",
month = sep,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25412",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Aug 18 09:48:12 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Zhang:2017:QIL,
author = "Yan Zhang",
title = "Quantitative investigation of local electric field
through absorption spectrum in dye-sensitized solar
cells: {Atomistic} simulations",
journal = j-IJQC,
volume = "117",
number = "18",
pages = "??--??",
day = "15",
month = sep,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25411",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Aug 18 09:48:12 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Anonymous:2017:CIVu,
author = "Anonymous",
title = "Cover Image, Volume 117, Issue 19",
journal = j-IJQC,
volume = "117",
number = "19",
pages = "??--??",
day = "5",
month = oct,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25272",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Aug 18 09:48:12 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Anonymous:2017:IIs,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "117",
number = "19",
pages = "??--??",
day = "5",
month = oct,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25271",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Aug 18 09:48:12 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Chung:2017:DSO,
author = "You Kyoung Chung and Seong Kyu Kim",
title = "Dissociation of sulfur oxoacids by two water molecules
studied using ab initio and density functional theory
calculations",
journal = j-IJQC,
volume = "117",
number = "19",
pages = "??--??",
day = "5",
month = oct,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25419",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Aug 18 09:48:12 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Galvez:2017:CEE,
author = "Francisco J. G{\'a}lvez and Enrique Buend{\'\i}a and
Antonio Sarsa",
title = "Confinement effects on the electronic structure of
{M}-shell atoms: a study with explicitly correlated
wave functions",
journal = j-IJQC,
volume = "117",
number = "19",
pages = "??--??",
day = "5",
month = oct,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25421",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Aug 18 09:48:12 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Kang:2017:FPE,
author = "Sung Gu Kang",
title = "First-principles examination of low tolerance factor
perovskites",
journal = j-IJQC,
volume = "117",
number = "19",
pages = "??--??",
day = "5",
month = oct,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25420",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Aug 18 09:48:12 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Li:2017:CBS,
author = "Xiaojun Li and Xiaohui Yang and Hongjiang Ren and Ping
Sun and Zhenhua Fang",
title = "The chemical bonding and spectral assignments of
rhodium({III})-catalyzed closo-dodecaborate complexes:
{Ab} initio study",
journal = j-IJQC,
volume = "117",
number = "19",
pages = "??--??",
day = "5",
month = oct,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25422",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Aug 18 09:48:12 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Yu:2017:DPN,
author = "Feng Yu and Ling-Xiao Fu and Yu Yang",
title = "{DSD-PBEP86-NL} and {DOD-PBEP86-NL} functionals for
noncovalent interactions: Basis set effects and
tentative applications to large noncovalent systems",
journal = j-IJQC,
volume = "117",
number = "19",
pages = "??--??",
day = "5",
month = oct,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25417",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Aug 18 09:48:12 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Yu:2017:HRM,
author = "Zi-Yi Yu and Han Lai and Wen-Juan Zhao and Rui Wu and
Xue-Sen Liu and Li-Hua Gan",
title = "A hidden rule in metal sulfide fullerenes: a case
study of {Sc$_2$S@C$_{88}$}",
journal = j-IJQC,
volume = "117",
number = "19",
pages = "??--??",
day = "5",
month = oct,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25416",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Aug 18 09:48:12 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Anonymous:2017:CIVv,
author = "Anonymous",
title = "Cover Image, Volume 117, Issue 20",
journal = j-IJQC,
volume = "117",
number = "20",
pages = "??--??",
day = "15",
month = oct,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25274",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Oct 12 18:58:19 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Anonymous:2017:IIt,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "117",
number = "20",
pages = "??--??",
day = "15",
month = oct,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25273",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Oct 12 18:58:19 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Bridle:2017:CSF,
author = "Mark J. Bridle and Benjamin G. Janesko",
title = "Computational study of fluoroquinolone binding to
{Mg(H$_2$O)N$^{2+}$} and its applicability to future
drug design",
journal = j-IJQC,
volume = "117",
number = "20",
pages = "??--??",
day = "15",
month = oct,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25428",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Oct 12 18:58:19 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Jayasree:2017:DFE,
author = "Elambalassery G. Jayasree and Soorya Sreedevi",
title = "Density functional evaluation and a feasibility study
of intramolecular thione--thiol tautomerization",
journal = j-IJQC,
volume = "117",
number = "20",
pages = "??--??",
day = "15",
month = oct,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25427",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Oct 12 18:58:19 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Sun:2017:GPA,
author = "Jing Sun and Sui So and Gabriel da Silva",
title = "The gas phase aldose-ketone isomerization mechanism:
Direct interconversion of the model hydroxycarbonyls
$2$-hydroxypropanal and hydroxyacetone",
journal = j-IJQC,
volume = "117",
number = "20",
pages = "??--??",
day = "15",
month = oct,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25434",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Oct 12 18:58:19 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Todde:2017:EEF,
author = "Guido Todde and Sanjiv K. Jha and Gopinath
Subramanian",
title = "The effect of external forces on the initial
dissociation of {RDX} (1,3,5-trinitro-1,3,5-triazine):
a mechanochemical study",
journal = j-IJQC,
volume = "117",
number = "20",
pages = "??--??",
day = "15",
month = oct,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25426",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Oct 12 18:58:19 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Tolosa:2017:TTS,
author = "Santiago Tolosa and Jorge Antonio Sans{\'o}n and
Antonio Hidalgo",
title = "Theoretical thermodynamic study of the
adenine--thymine tautomeric equilibrium: Electronic
structure calculations and steered molecular dynamic
simulations",
journal = j-IJQC,
volume = "117",
number = "20",
pages = "??--??",
day = "15",
month = oct,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25429",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Oct 12 18:58:19 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Wang:2017:BES,
author = "Guang-Zhao Wang and Hong Chen and Xu-Kai Luo and
Hong-Kuan Yuan and An-Long Kuang",
title = "Bandgap engineering of {SrTiO$_3$ \slash NaTaO$_3$}
heterojunction for visible light photocatalysis",
journal = j-IJQC,
volume = "117",
number = "20",
pages = "??--??",
day = "15",
month = oct,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25424",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Oct 12 18:58:19 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Anonymous:2017:CIVw,
author = "Anonymous",
title = "Cover Image, Volume 117, Issue 21",
journal = j-IJQC,
volume = "117",
number = "21",
pages = "??--??",
day = "5",
month = nov,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25276",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Oct 12 18:58:20 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Anonymous:2017:IIu,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "117",
number = "21",
pages = "??--??",
day = "5",
month = nov,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25275",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Oct 12 18:58:20 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Bondarchuk:2017:ISC,
author = "Sergey V. Bondarchuk",
title = "Impact sensitivity of crystalline phenyl diazonium
salts: a first-principles study of solid-state
properties determining the phenomenon",
journal = j-IJQC,
volume = "117",
number = "21",
pages = "??--??",
day = "5",
month = nov,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25430",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Oct 12 18:58:20 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Czapla:2017:UPB,
author = "Marcin Czapla and Sylwia Freza",
title = "Uncatalyzed peptide bond formation between two double
amino acid molecules in the gas phase",
journal = j-IJQC,
volume = "117",
number = "21",
pages = "??--??",
day = "5",
month = nov,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25435",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Oct 12 18:58:20 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Echeverria:2017:IIG,
author = "Jorge Echeverr{\'\i}a and Gabriel Aull{\'o}n and
Santiago Alvarez",
title = "Intermolecular interactions in group 14 hydrides:
Beyond {CH\dottedbond HC} contacts",
journal = j-IJQC,
volume = "117",
number = "21",
pages = "??--??",
day = "5",
month = nov,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25432",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Oct 12 18:58:20 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Fernandez:2017:MSA,
author = "Miguel Fern{\'a}ndez and Reinaldo Mar{\'\i}n and
Fulgencio Proverbio and Delia I. Chiarello and Fernando
Ruette",
title = "Magnesium sulfate against oxidative damage of membrane
lipids: a theoretical model",
journal = j-IJQC,
volume = "117",
number = "21",
pages = "??--??",
day = "5",
month = nov,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25423",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Oct 12 18:58:20 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Sellier:2017:HAB,
author = "Jean Michel Sellier and Kristina G. Kapanova",
title = "On the hydrogen atom beyond the {Born--Oppenheimer}
approximation",
journal = j-IJQC,
volume = "117",
number = "21",
pages = "??--??",
day = "5",
month = nov,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25433",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Oct 12 18:58:20 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/bibnet/authors/o/oppenheimer-j-robert.bib;
https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Sun:2017:QRD,
author = "Zhao-Peng Sun and Wen-Kai Zhao and Chuan-Lu Yang",
title = "Quantum reaction dynamics of {C($^1$D) + HDCH(CD) +
D(H)} on the ground state potential energy surface",
journal = j-IJQC,
volume = "117",
number = "21",
pages = "??--??",
day = "5",
month = nov,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25431",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Oct 12 18:58:20 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Anonymous:2017:CIVx,
author = "Anonymous",
title = "Cover Image, Volume 117, Issue 22",
journal = j-IJQC,
volume = "117",
number = "22",
pages = "??--??",
day = "15",
month = nov,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25278",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Oct 12 18:58:20 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Anonymous:2017:IIv,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "117",
number = "22",
pages = "??--??",
day = "15",
month = nov,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25277",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Oct 12 18:58:20 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Bochicchio:2017:SFM,
author = "Roberto C. Bochicchio",
title = "Structure of {Fukui} matrices",
journal = j-IJQC,
volume = "117",
number = "22",
pages = "??--??",
day = "15",
month = nov,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25440",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Oct 12 18:58:20 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Chaieb:2017:DIN,
author = "Maha Chaieb and H{\'e}la Habli and Leila Mejrissi and
Attieh A. Al-Ghamdi and Brahim Oujia and Florent Xavier
Gad{\'e}a",
title = "Diabatic investigation for the {NaRb} molecule",
journal = j-IJQC,
volume = "117",
number = "22",
pages = "??--??",
day = "15",
month = nov,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25437",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Oct 12 18:58:20 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Jiao:2017:TSI,
author = "Yinchun Jiao and Yi Liu and Wenjing Zhao and Zhaoxu
Wang and Xunlei Ding and Hexiu Liu and Tian Lu",
title = "Theoretical study on the interactions of halogen-bonds
and pnicogen-bonds in phosphine derivatives with
{Br$_2$}, {BrCl}, and {BrF}",
journal = j-IJQC,
volume = "117",
number = "22",
pages = "??--??",
day = "15",
month = nov,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25443",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Oct 12 18:58:20 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Kekisev:2017:CMS,
author = "Ott Keki{\v{s}}ev and Peeter Burk and Jaak J{\"a}rv",
title = "Computational modeling of strained alkenes: Choosing
the right computational model",
journal = j-IJQC,
volume = "117",
number = "22",
pages = "??--??",
day = "15",
month = nov,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25439",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Oct 12 18:58:20 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Sadhu:2017:SSS,
author = "Biswajit Sadhu and Mahesh Sundararajan and Anilkumar
Pillai and Rajvir Singh and Tusar Bandyopadhyay",
title = "Selective separation of strontium by multitopic
ion-pair receptor: a {DFT} exploration",
journal = j-IJQC,
volume = "117",
number = "22",
pages = "??--??",
day = "15",
month = nov,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25418",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Oct 12 18:58:20 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Yu:2017:NSM,
author = "Shuang Yu and Yi-Hong Ding",
title = "New structural motif of $ 18 $ valence electron
molecules with a planar tetracoordinate heavier group $
14 $ center: Unique stabilization effect of a $ \pi
$-type skeleton",
journal = j-IJQC,
volume = "117",
number = "22",
pages = "??--??",
day = "15",
month = nov,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25436",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Oct 12 18:58:20 MDT 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Ali:2017:DBA,
author = "Akbar Ali and Zhibin Du",
title = "On the difference between atom-bond connectivity index
and {Randi{\'c}} index of binary and chemical trees",
journal = j-IJQC,
volume = "117",
number = "23",
pages = "??--??",
day = "5",
month = dec,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25446",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Dec 30 09:42:57 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Anonymous:2017:CIVy,
author = "Anonymous",
title = "Cover Image, Volume 117, Issue 23",
journal = j-IJQC,
volume = "117",
number = "23",
pages = "??--??",
day = "5",
month = dec,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25280",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Dec 30 09:42:57 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Anonymous:2017:IIw,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "117",
number = "23",
pages = "??--??",
day = "5",
month = dec,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25279",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Dec 30 09:42:57 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Ikuma:2017:TSR,
author = "Naohiko Ikuma",
title = "A theoretical study for the regioselective
{Diels--Alder} reaction of 5,6-fulleroid with strained
anti-{Bredt} olefins",
journal = j-IJQC,
volume = "117",
number = "23",
pages = "??--??",
day = "5",
month = dec,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25438",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Dec 30 09:42:57 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Kim:2017:IPE,
author = "Ran Hee Kim and Jin Sun Park and Kwang-Sup Lee and
Karin Zojer and Jean-Luc Br{\'e}das",
title = "Impact of position of electron withdrawing cyano
groups on nonlinear optical properties of
centrosymmetric donor-{$ \pi $}-acceptor system",
journal = j-IJQC,
volume = "117",
number = "23",
pages = "??--??",
day = "5",
month = dec,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25441",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Dec 30 09:42:57 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Kishida:2017:EIC,
author = "Ryo Kishida and Adhitya Gandaryus Saputro and Ryan
Lacdao Arevalo and Hideaki Kasai",
title = "Effects of introduction of $ \alpha $-carboxylate,
{$N$}-methyl, and {$N$}-formyl groups on intramolecular
cyclization of $o$-quinone amines: Density functional
theory-based study",
journal = j-IJQC,
volume = "117",
number = "23",
pages = "??--??",
day = "5",
month = dec,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25445",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Dec 30 09:42:57 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Sellier:2017:SES,
author = "Jean Michel Sellier and Kristina G. Kapanova",
title = "A study of entangled systems in the many-body signed
particle formulation of quantum mechanics",
journal = j-IJQC,
volume = "117",
number = "23",
pages = "??--??",
day = "5",
month = dec,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25447",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Dec 30 09:42:57 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Wei:2017:PEE,
author = "Yuan-Xin Wei and Hai-Bei Li and Jian-Bo Cheng and
Wen-Zuo Li and Qing-Zhong Li",
title = "Prominent enhancing effects of substituents on the
strength of $ \pi \cdots \sigma $-hole tetrel bond",
journal = j-IJQC,
volume = "117",
number = "23",
pages = "??--??",
day = "5",
month = dec,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25448",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Dec 30 09:42:57 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Anonymous:2017:CIVz,
author = "Anonymous",
title = "Cover Image, Volume 117, Issue 24",
journal = j-IJQC,
volume = "117",
number = "24",
pages = "??--??",
day = "15",
month = dec,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25282",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Dec 30 09:42:57 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Anonymous:2017:IIx,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "117",
number = "24",
pages = "??--??",
day = "15",
month = dec,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25281",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Dec 30 09:42:57 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Boguslawski:2017:EOE,
author = "Katharina Boguslawski and Pawe{\l} Tecmer",
title = "Erratum: {Orbital entanglement in quantum chemistry}",
journal = j-IJQC,
volume = "117",
number = "24",
pages = "??--??",
day = "15",
month = dec,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25455",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Dec 30 09:42:57 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
note = "See \cite{Boguslawski:2015:POE}.",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Chen:2017:EOP,
author = "Juan Chen and Xingfeng Zhu and Chenglin Luo and Yafei
Dai",
title = "Electronic and optical properties of pyrrole and
thiophene oligomers: a density functional theory
study",
journal = j-IJQC,
volume = "117",
number = "24",
pages = "??--??",
day = "15",
month = dec,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25453",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Dec 30 09:42:57 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Esrafili:2017:DSH,
author = "Mehdi D. Esrafili and Nasibeh Saeidi",
title = "A {DFT} study on the healing of {$N$}-vacancy defects
in boron nitride nanosheets and nanotubes by a
methylene molecule",
journal = j-IJQC,
volume = "117",
number = "24",
pages = "??--??",
day = "15",
month = dec,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25450",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Dec 30 09:42:57 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Gonzalez:2017:GDC,
author = "Marco Mart{\'\i}nez Gonz{\'a}lez and David
Hern{\'a}ndez-Castillo and Luis A. Montero-Cabrera and
Ram{\'o}n Alain Miranda-Quintana",
title = "Geometrical distortions and charge transfer in
munchn{\"o}ne regio-selectivity: a conceptual density
functional study",
journal = j-IJQC,
volume = "117",
number = "24",
pages = "??--??",
day = "15",
month = dec,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25444",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Dec 30 09:42:57 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Kitamura:2017:DMA,
author = "Hikaru Kitamura",
title = "Density matrix approach to orbital relaxation dynamics
in ionization",
journal = j-IJQC,
volume = "117",
number = "24",
pages = "??--??",
day = "15",
month = dec,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25442",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Dec 30 09:42:57 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Miralrio:2017:TSS,
author = "Alan Miralrio and Arturo Hern{\'a}ndez-Hern{\'a}ndez
and Jose A. Pescador-Rojas and Enrique Sansores and
Pablo A. L{\'o}pez-P{\'e}rez and Francisco
Mart{\'\i}nez-Far{\'\i}as and Eduardo Rangel Cortes",
title = "Theoretical study of the stability and properties of
magic numbers $ (m = 5, n = 2) $ and $ (m = 6, n = 3) $
of bimetallic bismuth--copper nanoclusters; {Bi$_m$
Cu$_n$}",
journal = j-IJQC,
volume = "117",
number = "24",
pages = "??--??",
day = "15",
month = dec,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25449",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Dec 30 09:42:57 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Ndassa:2017:URR,
author = "Ibrahim Mbouombouo Ndassa and Abel Idrice Adjieufack
and Joseph Mbadcam Ketcha and Slawomir Berski and Mar
R{\'\i}os-Guti{\'e}rrez and Luis R. Domingo",
title = "Understanding the reactivity and regioselectivity of
[3 + 2] cycloaddition reactions between substituted
nitrile oxides and methyl acrylate. {A} molecular
electron density theory study",
journal = j-IJQC,
volume = "117",
number = "24",
pages = "??--??",
day = "15",
month = dec,
year = "2017",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25451",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Dec 30 09:42:57 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Anonymous:2018:CIVa,
author = "Anonymous",
title = "Cover Image, Volume 118, Issue 1",
journal = j-IJQC,
volume = "118",
number = "1",
pages = "??--??",
day = "5",
month = jan,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25546",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Dec 30 09:42:58 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Anonymous:2018:CIVb,
author = "Anonymous",
title = "Cover Image, Volume 118, Issue 1",
journal = j-IJQC,
volume = "118",
number = "1",
pages = "??--??",
day = "5",
month = jan,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25549",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Dec 30 09:42:58 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Anonymous:2018:IIa,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "118",
number = "1",
pages = "??--??",
day = "5",
month = jan,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25463",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Dec 30 09:42:58 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Aucar:2018:RFL,
author = "Gustavo A. Aucar and Juan I. Melo and Ignacio
Agust{\'\i}n Aucar and Alejandro F. Maldonado",
title = "Reviews: Foundations of the {LRESC} model for response
properties and some applications",
journal = j-IJQC,
volume = "118",
number = "1",
pages = "??--??",
day = "5",
month = jan,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25487",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Dec 30 09:42:58 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Banafsheh:2018:RNK,
author = "Mojdeh Banafsheh and Tomasz Adam Wesolowski",
title = "Reviews: Nonadditive kinetic potentials from inverted
{Kohn--Sham} problem",
journal = j-IJQC,
volume = "118",
number = "1",
pages = "??--??",
day = "5",
month = jan,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25410",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Dec 30 09:42:58 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Demissie:2018:DRC,
author = "Taye B. Demissie and Kenneth Ruud",
title = "Darmstadtium, roentgenium, and copernicium form strong
bonds with cyanide",
journal = j-IJQC,
volume = "118",
number = "1",
pages = "??--??",
day = "5",
month = jan,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25393",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Dec 30 09:42:58 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Goings:2018:PCD,
author = "Joshua J. Goings and Franco Egidi and Xiaosong Li",
title = "Perspective: Current development of noncollinear
electronic structure theory",
journal = j-IJQC,
volume = "118",
number = "1",
pages = "??--??",
day = "5",
month = jan,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25398",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Dec 30 09:42:58 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Hoffmann:2018:P,
author = "Mark Hoffmann and Erkki Br{\"a}ndas",
title = "Preface",
journal = j-IJQC,
volume = "118",
number = "1",
pages = "??--??",
day = "5",
month = jan,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25517",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Dec 30 09:42:58 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Jensen:2018:TRN,
author = "Daniel S. Jensen and Adam Wasserman",
title = "Tutorial Reviews: Numerical methods for the inverse
problem of density functional theory",
journal = j-IJQC,
volume = "118",
number = "1",
pages = "??--??",
day = "5",
month = jan,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25425",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Dec 30 09:42:58 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Oruganti:2018:TRQ,
author = "Baswanth Oruganti and Jun Wang and Bo Durbeej",
title = "Tutorial Reviews: Quantum chemical design of rotary
molecular motors",
journal = j-IJQC,
volume = "118",
number = "1",
pages = "??--??",
day = "5",
month = jan,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25405",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Dec 30 09:42:58 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Pernal:2018:TRC,
author = "Katarzyna Pernal",
title = "Tutorial Reviews: Correlation energy from random phase
approximations: a reduced density matrices
perspective",
journal = j-IJQC,
volume = "118",
number = "1",
pages = "??--??",
day = "5",
month = jan,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25462",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Dec 30 09:42:58 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Polkehn:2018:RQD,
author = "Matthias Polkehn and Pierre Eisenbrandt and Hiroyuki
Tamura and Irene Burghardt",
title = "Reviews: Quantum dynamical studies of ultrafast charge
separation in nanostructured organic polymer materials:
Effects of vibronic interactions and molecular
packing",
journal = j-IJQC,
volume = "118",
number = "1",
pages = "??--??",
day = "5",
month = jan,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25502",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Dec 30 09:42:58 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Roch:2018:PAO,
author = "Lo{\"\i}c M. Roch and Tyanko Aleksiev and Riccardo
Murri and Kim K. Baldridge",
title = "Performance analysis of open-source distributed file
systems for practical large-scale molecular ab initio,
density functional theory, and {GW + BSE}
calculations",
journal = j-IJQC,
volume = "118",
number = "1",
pages = "??--??",
day = "5",
month = jan,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25392",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Dec 30 09:42:58 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/gnu.bib;
https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Stopkowicz:2018:PCC,
author = "Stella Stopkowicz",
title = "Perspective: Coupled cluster theory for atoms and
molecules in strong magnetic fields",
journal = j-IJQC,
volume = "118",
number = "1",
pages = "??--??",
day = "5",
month = jan,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25391",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Dec 30 09:42:58 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Zoppi:2018:RCT,
author = "Laura Zoppi and Kim K. Baldridge",
title = "Reviews: From charge-transfer excitations to
charge-transport phenomena in organic molecular
crystals",
journal = j-IJQC,
volume = "118",
number = "1",
pages = "??--??",
day = "5",
month = jan,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25413",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Dec 30 09:42:58 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Anonymous:2018:CIVc,
author = "Anonymous",
title = "Cover Image, Volume 118, Issue 2",
journal = j-IJQC,
volume = "118",
number = "2",
pages = "??--??",
day = "15",
month = jan,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25550",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Dec 30 09:42:58 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Anonymous:2018:IIb,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "118",
number = "2",
pages = "??--??",
day = "15",
month = jan,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25464",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Dec 30 09:42:58 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Chakraborty:2018:EHB,
author = "Sumana Chakraborty and Bonif{\'a}cio Coelho de Lima
and Arnaldo Machado da Silva and Puspitapallab
Chaudhuri",
title = "Effect of hydrogen-bonded interactions on the
energetics and spectral properties of the astromolecule
aminoacetonitrile",
journal = j-IJQC,
volume = "118",
number = "2",
pages = "??--??",
day = "15",
month = jan,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25459",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Dec 30 09:42:58 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Ishimoto:2018:CPW,
author = "Takayoshi Ishimoto and Hiroyuki Kai",
title = "Combined plane wave and localized orbital electronic
structure calculation: Adsorption energy of hydrogen on
{Pd(111)}",
journal = j-IJQC,
volume = "118",
number = "2",
pages = "??--??",
day = "15",
month = jan,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25452",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Dec 30 09:42:58 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Martinez:2018:HIP,
author = "Ana Mart{\'\i}nez and Rubicelia Vargas and Annia
Galano",
title = "How to identify promising metal scavengers?
$d$-penicillamine with copper as a study case",
journal = j-IJQC,
volume = "118",
number = "2",
pages = "??--??",
day = "15",
month = jan,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25457",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Dec 30 09:42:58 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Momen:2018:RWI,
author = "Roya Momen and Alireza Azizi and Lingling Wang and
Ping Yang and Tianlv Xu and Steven R. Kirk and Wenxuan
Li and Sergei Manzhos and Samantha Jenkins",
title = "The role of weak interactions in characterizing
peptide folding preferences using a {QTAIM}
interpretation of the {Ramachandran} plot $ (\varphi -
\psi) $",
journal = j-IJQC,
volume = "118",
number = "2",
pages = "??--??",
day = "15",
month = jan,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25456",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Dec 30 09:42:58 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Oung:2018:UQT,
author = "Sangwar Wadtey Oung and Julian Rudolph and Christoph
R. Jacob",
title = "Uncertainty quantification in theoretical
spectroscopy: the structural sensitivity of {X}-ray
emission spectra",
journal = j-IJQC,
volume = "118",
number = "2",
pages = "??--??",
day = "15",
month = jan,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25458",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Dec 30 09:42:58 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Sendiuk:2018:ISD,
author = "Volodymyr A. Sendiuk and Elena L. Pavlenko and Oksana
P. Dmytrenko and Mykola P. Kulish and Oleksandr O.
Viniychuk and Yaroslav O. Prostota and Olexiy D.
Kachkovsky",
title = "Interaction of solitons on $2$-dimensional branched $
\pi $-electron surface of graphene ribbons",
journal = j-IJQC,
volume = "118",
number = "2",
pages = "??--??",
day = "15",
month = jan,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25454",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Dec 30 09:42:58 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Spackman:2018:QCE,
author = "Peter R. Spackman and Bj{\"o}rn Bohman and Amir Karton
and Dylan Jayatilaka",
title = "Quantum chemical electron impact mass spectrum
prediction for de novo structure elucidation:
Assessment against experimental reference data and
comparison to competitive fragmentation modeling",
journal = j-IJQC,
volume = "118",
number = "2",
pages = "??--??",
day = "15",
month = jan,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25460",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Dec 30 09:42:58 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Anonymous:2018:CIVd,
author = "Anonymous",
title = "Cover Image, Volume 118, Issue 3",
journal = j-IJQC,
volume = "118",
number = "3",
pages = "??--??",
day = "5",
month = feb,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25566",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Dec 30 09:42:58 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Anonymous:2018:IIc,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "118",
number = "3",
pages = "??--??",
day = "5",
month = feb,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25465",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Dec 30 09:42:58 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Czapla:2018:SAA,
author = "Marcin Czapla",
title = "Silicon amino acids",
journal = j-IJQC,
volume = "118",
number = "3",
pages = "??--??",
day = "5",
month = feb,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25488",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Dec 30 09:42:58 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Fan:2018:DCM,
author = "Wen-Jie Fan and Yan-Ling Zhao and Yu-Cai Hu and Hua
Shi and Da-Zhi Tan and Rui-Qin Zhang",
title = "Design of conjugated microporous polymer nanotubes for
efficient benzene molecular adsorptions",
journal = j-IJQC,
volume = "118",
number = "3",
pages = "??--??",
day = "5",
month = feb,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25492",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Dec 30 09:42:58 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Lu:2018:TAC,
author = "Feifei Lu and Lihua Yang and Yaru Dang and Qingzhong
Li and Xiaoyan Li",
title = "Theoretical assessing on the coordination mode and
bonding in heteronuclear group-13 dimetallocene",
journal = j-IJQC,
volume = "118",
number = "3",
pages = "??--??",
day = "5",
month = feb,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25461",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Dec 30 09:42:58 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Shukla:2018:CAN,
author = "Madhulata Shukla and Indrajit Sinha",
title = "Catalytic activation of nitrobenzene on {PVP}
passivated silver cluster: a {DFT} investigation",
journal = j-IJQC,
volume = "118",
number = "3",
pages = "??--??",
day = "5",
month = feb,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25490",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Dec 30 09:42:58 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Xu:2018:MOP,
author = "Jing Xu and Sheng Guo and Fei Hou and Jing Li and
Lianming Zhao",
title = "Methanol oxidation on the {PtPd(111)} alloy surface: a
density functional theory study",
journal = j-IJQC,
volume = "118",
number = "3",
pages = "??--??",
day = "5",
month = feb,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25491",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Dec 30 09:42:58 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Yuan:2018:GPE,
author = "Meiling Yuan and Wentao Li and Jiuchuang Yuan and
Maodu Chen",
title = "A global potential energy surface and time-dependent
quantum wave packet calculation of {Au + H$_2$}
reaction",
journal = j-IJQC,
volume = "118",
number = "3",
pages = "??--??",
day = "5",
month = feb,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25493",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Dec 30 09:42:58 MST 2017",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Anonymous:2018:CIVe,
author = "Anonymous",
title = "Cover Image, Volume 118, Issue 4",
journal = j-IJQC,
volume = "118",
number = "4",
pages = "",
day = "15",
month = feb,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25574",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sun Feb 18 07:35:48 MST 2018",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Anonymous:2018:IId,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "118",
number = "4",
pages = "",
day = "15",
month = feb,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25466",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sun Feb 18 07:35:48 MST 2018",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Czapla:2018:TPH,
author = "Marcin Czapla and Piotr Skurski",
title = "Toward the preparation of the {HAuF$_6$}, {HAu$_2$
F$_{11}$}, and {HAu$_3$ F$_{16}$} superacids:
Theoretical study",
journal = j-IJQC,
volume = "118",
number = "4",
pages = "",
day = "15",
month = feb,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25494",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sun Feb 18 07:35:48 MST 2018",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Driver:2018:EAM,
author = "Nicholas Driver and Purusottam Jena",
title = "Electron affinity of modified benzene",
journal = j-IJQC,
volume = "118",
number = "4",
pages = "",
day = "15",
month = feb,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25504",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sun Feb 18 07:35:48 MST 2018",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Hajigeorgiou:2018:EHH,
author = "Photos G. Hajigeorgiou",
title = "The extended {Hulburt--Hirschfelder}-long-range
oscillator model for direct-potential-fit analysis",
journal = j-IJQC,
volume = "118",
number = "4",
pages = "",
day = "15",
month = feb,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25498",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sun Feb 18 07:35:48 MST 2018",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Lawal:2018:DSA,
author = "Monsurat M. Lawal and Thavendran Govender and Glenn E.
M. Maguire and Hendrik G. Kruger and Bahareh
Honarparvar",
title = "{DFT} study of the acid-catalyzed esterification
reaction mechanism of methanol with carboxylic acid and
its halide derivatives",
journal = j-IJQC,
volume = "118",
number = "4",
pages = "",
day = "15",
month = feb,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25497",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sun Feb 18 07:35:48 MST 2018",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Nakarada:2018:MIH,
author = "{\Dbar}ura Nakarada and Milena Petkovi{\'c}",
title = "Mechanistic insights on how hydroquinone disarms {OH}
and {OOH} radicals",
journal = j-IJQC,
volume = "118",
number = "4",
pages = "",
day = "15",
month = feb,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25496",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sun Feb 18 07:35:48 MST 2018",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Staykov:2018:STS,
author = "Aleksandar Staykov and Elias Paiva Ferreira-Neto and
Jean Mina Ybarrena Santa Cruz and Sajjad Ullah and
Ubirajara Pereira Rodrigues-Filho",
title = "The stability of titania--silica interface",
journal = j-IJQC,
volume = "118",
number = "4",
pages = "",
day = "15",
month = feb,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25495",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sun Feb 18 07:35:48 MST 2018",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Anonymous:2018:CIVf,
author = "Anonymous",
title = "Cover Image, Volume 118, Issue 5",
journal = j-IJQC,
volume = "118",
number = "5",
pages = "",
day = "5",
month = mar,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25467",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sun Feb 18 07:35:48 MST 2018",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Anonymous:2018:IIe,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "118",
number = "5",
pages = "",
day = "5",
month = mar,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25586",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sun Feb 18 07:35:48 MST 2018",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Jin:2018:TCC,
author = "Peng Jin and Chang Liu and Ying Li and Lanlan Li and
Yujun Zhao",
title = "{Th@C$_{76}$}. {Computational} characterization of
larger actinide endohedral fullerenes",
journal = j-IJQC,
volume = "118",
number = "5",
pages = "",
day = "5",
month = mar,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25501",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sun Feb 18 07:35:48 MST 2018",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Kanal:2018:SAS,
author = "Ilana Y. Kanal and John A. Keith and Geoffrey R.
Hutchison",
title = "A sobering assessment of small-molecule force field
methods for low energy conformer predictions",
journal = j-IJQC,
volume = "118",
number = "5",
pages = "",
day = "5",
month = mar,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25512",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sun Feb 18 07:35:48 MST 2018",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Opoku:2018:USE,
author = "Francis Opoku and Krishna Kuben Govender and Cornelia
Gertina Catharina Elizabeth van Sittert and Penny
Poomani Govender",
title = "Understanding the synergistic effects, optical and
electronic properties of ternary {Fe\slash C\slash
S}-doped {TiO$_2$} anatase within the {DFT + U}
approach",
journal = j-IJQC,
volume = "118",
number = "5",
pages = "",
day = "5",
month = mar,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25505",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sun Feb 18 07:35:48 MST 2018",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Saha:2018:HNA,
author = "Ranajit Saha and Bijoya Mandal and Pratim K.
Chattaraj",
title = "{HNgBeF$_3$ (Ng = Ar--Rn)}: Superhalogen-supported
noble gas insertion compounds",
journal = j-IJQC,
volume = "118",
number = "5",
pages = "",
day = "5",
month = mar,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25499",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sun Feb 18 07:35:48 MST 2018",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Ulian:2018:SOE,
author = "Gianfranco Ulian and Giovanni Valdr{\`e}",
title = "Second-order elastic constants of hexagonal
hydroxylapatite {(P6$_3$)} from ab initio quantum
mechanics: Comparison between {DFT} functionals and
basis sets",
journal = j-IJQC,
volume = "118",
number = "5",
pages = "",
day = "5",
month = mar,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25500",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sun Feb 18 07:35:48 MST 2018",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Valle:2018:SRS,
author = "Raffaele Guido Della Valle and Elisabetta Venuti and
Tommaso Salzillo and Aldo Brillante and Matteo Masino
and Alberto Girlando",
title = "Simulated {Raman} spectra of four tetraphenylbutadiene
polymorphs",
journal = j-IJQC,
volume = "118",
number = "5",
pages = "",
day = "5",
month = mar,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25503",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sun Feb 18 07:35:48 MST 2018",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Anonymous:2018:CIVg,
author = "Anonymous",
title = "Cover Image, Volume 118, Issue 6",
journal = j-IJQC,
volume = "118",
number = "6",
pages = "",
day = "15",
month = mar,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25587",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sun Feb 18 07:35:49 MST 2018",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Anonymous:2018:IIf,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "118",
number = "6",
pages = "",
day = "15",
month = mar,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25468",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sun Feb 18 07:35:49 MST 2018",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Attia:2018:APH,
author = "Amr A. A. Attia and Alexandru Lupan and Robert Bruce
King",
title = "Aluminum-poor hexacarbalane structures: the transition
from localized organoaluminum structures to delocalized
polyhedra",
journal = j-IJQC,
volume = "118",
number = "6",
pages = "",
day = "15",
month = mar,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25506",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sun Feb 18 07:35:49 MST 2018",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Chakraborty:2018:EAB,
author = "Rahul Chakraborty and Paulami Ghosh and Debashree
Ghosh",
title = "Evolutionary algorithm based configuration interaction
approach",
journal = j-IJQC,
volume = "118",
number = "6",
pages = "",
day = "15",
month = mar,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25509",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sun Feb 18 07:35:49 MST 2018",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Jeong:2018:NTP,
author = "Keunhong Jeong",
title = "New theoretically predicted {RDX}- and {$ \beta
$-HMX}-based high-energy-density molecules",
journal = j-IJQC,
volume = "118",
number = "6",
pages = "",
day = "15",
month = mar,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25528",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sun Feb 18 07:35:49 MST 2018",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Munoz-Castro:2018:SMU,
author = "Alvaro Mu{\~n}oz-Castro",
title = "A superatomic molecule under the spin-orbit coupling:
Insights from the electronic properties in the
thiolate-protected {Au$_{38}$ (SR)$_{24}$} cluster",
journal = j-IJQC,
volume = "118",
number = "6",
pages = "",
day = "15",
month = mar,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25508",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sun Feb 18 07:35:49 MST 2018",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Srivastava:2018:ABS,
author = "Ambrish Kumar Srivastava and Sugriva Nath Tiwari and
Neeraj Misra",
title = "Alkalized borazine: a simple recipe to design
closed-shell superalkalis",
journal = j-IJQC,
volume = "118",
number = "6",
pages = "",
day = "15",
month = mar,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25507",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sun Feb 18 07:35:49 MST 2018",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Yamabe:2018:DSP,
author = "Shinichi Yamabe and Shoko Yamazaki",
title = "A {DFT} study of proton transfers for the reaction of
phenol and hydroxyl radical leading to dihydroxybenzene
and {H$_2$O} in the water cluster",
journal = j-IJQC,
volume = "118",
number = "6",
pages = "",
day = "15",
month = mar,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25510",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sun Feb 18 07:35:49 MST 2018",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Anonymous:2018:CIVh,
author = "Anonymous",
title = "Cover Image, Volume 118, Issue 7",
journal = j-IJQC,
volume = "118",
number = "7",
pages = "",
day = "5",
month = apr,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25604",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sun Feb 18 07:35:49 MST 2018",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Anonymous:2018:IIg,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "118",
number = "7",
pages = "",
day = "5",
month = apr,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25469",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sun Feb 18 07:35:49 MST 2018",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Fan:2018:DFT,
author = "Guohong Fan and Sheng Zhu and Hong Xu",
title = "Density-functional theory study of the interaction
mechanism and optical properties of flavonols on the
boron nitride nanotubes",
journal = j-IJQC,
volume = "118",
number = "7",
pages = "",
day = "5",
month = apr,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25514",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sun Feb 18 07:35:49 MST 2018",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Kar:2018:PNC,
author = "Sabyasachi Kar and Yu-Shu Wang and Yang Wang and Yew
Kam Ho",
title = "Polarizability of negatively charged helium-like ions
interacting with {Coulomb} and screened {Coulomb}
potentials",
journal = j-IJQC,
volume = "118",
number = "7",
pages = "",
day = "5",
month = apr,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25515",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sun Feb 18 07:35:49 MST 2018",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Lutz:2018:IGP,
author = "Patricia B. Lutz and Craig A. Bayse",
title = "Interpreting geometric preferences in $ \pi $-stacking
interactions through molecular orbital analysis",
journal = j-IJQC,
volume = "118",
number = "7",
pages = "",
day = "5",
month = apr,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25513",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sun Feb 18 07:35:49 MST 2018",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Mombru:2018:PCR,
author = "Dominique Mombr{\'u} and Ricardo Faccio and Alvaro W.
Mombr{\'u}",
title = "Possible causes for rippling in a multivacancy
graphene system",
journal = j-IJQC,
volume = "118",
number = "7",
pages = "",
day = "5",
month = apr,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25529",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sun Feb 18 07:35:49 MST 2018",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Sutradhar:2018:HBB,
author = "Dipankar Sutradhar and Asit. K. Chandra",
title = "Halogen bonding between substituted chlorobenzene and
trimethylamine: Decisive role of $ \sigma $-hole and {C
Cl} bond breaking energy",
journal = j-IJQC,
volume = "118",
number = "7",
pages = "",
day = "5",
month = apr,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25511",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sun Feb 18 07:35:49 MST 2018",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Vo:2018:QCB,
author = "Minh Nguyen Vo and Vyacheslav S. Bryantsev and J. Karl
Johnson and John A. Keith",
title = "Quantum chemistry benchmarking of binding and
selectivity for lanthanide extractants",
journal = j-IJQC,
volume = "118",
number = "7",
pages = "",
day = "5",
month = apr,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25516",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sun Feb 18 07:35:49 MST 2018",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Anonymous:2018:CIVi,
author = "Anonymous",
title = "Cover Image, Volume 118, Issue 9",
journal = j-IJQC,
volume = "118",
number = "9",
pages = "e25628:1--e25628:??",
day = "5",
month = may,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25628",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:04 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 March 2018",
}
@Article{Anonymous:2018:CIVj,
author = "Anonymous",
title = "Cover Image, Volume 118, Issue 9",
journal = j-IJQC,
volume = "118",
number = "9",
pages = "e25631:1--e25631:??",
day = "5",
month = may,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25631",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:04 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 March 2018",
}
@Article{Anonymous:2018:CIVk,
author = "Anonymous",
title = "Cover Image, Volume 118, Issue 9",
journal = j-IJQC,
volume = "118",
number = "9",
pages = "e25632:1--e25632:??",
day = "5",
month = may,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25632",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:04 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 March 2018",
}
@Article{Anonymous:2018:CIVl,
author = "Anonymous",
title = "Cover Image, Volume 118, Issue 9",
journal = j-IJQC,
volume = "118",
number = "9",
pages = "e25633:1--e25633:??",
day = "5",
month = may,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25633",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:04 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 March 2018",
}
@Article{Anonymous:2018:IIh,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "118",
number = "9",
pages = "e25471:1--e25471:??",
day = "5",
month = may,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25471",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:04 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 March 2018",
}
@Article{Anonymous:2018:E,
author = "Anonymous",
title = "Editorial",
journal = j-IJQC,
volume = "118",
number = "9",
pages = "e25615:1--e25615:??",
day = "5",
month = may,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25615",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:04 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 February 2018",
}
@Article{Mazzone:2018:QMD,
author = "Gloria Mazzone and Tiziana Marino and Paolo Piazzetta
and Fortuna Ponte and Mario Prejan{\`o} and Emilia
Sicilia and Marirosa Toscano",
title = "Quantum mechanical {DFT} elucidation of {CO$_2$}
catalytic conversion mechanisms: Three examples",
journal = j-IJQC,
volume = "118",
number = "9",
pages = "e25572:1--e25572:??",
day = "5",
month = may,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25572",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:04 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 December 2017",
}
@Article{Andres:2018:FAN,
author = "Juan Andr{\'e}s and Amanda Fernandes Gouveia and
Lourdes Gracia and Elson Longo and Giovani Manzeppi
Faccin and Edison Zacarias da Silva and Douglas
Henrique Pereira and Miguel Angel San-Miguel",
title = "Formation of {Ag} nanoparticles under electron beam
irradiation: Atomistic origins from first-principles
calculations",
journal = j-IJQC,
volume = "118",
number = "9",
pages = "e25551:1--e25551:??",
day = "5",
month = may,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25551",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:04 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 December 2017",
}
@Article{Guan:2018:RCS,
author = "Jia Guan and Snezana D. Zari{\'c} and Edward N.
Brothers and Michael B. Hall",
title = "Recent computational studies on transition-metal
carbon-hydrogen bond activation of alkanes",
journal = j-IJQC,
volume = "118",
number = "9",
pages = "e25605:1--e25605:??",
day = "5",
month = may,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25605",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:04 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 February 2018",
}
@Article{Prats:2018:GCA,
author = "H{\`e}ctor Prats and Francesc Illas and Ram{\'o}n
Say{\'o}s",
title = "General concepts, assumptions, drawbacks, and misuses
in kinetic {Monte Carlo} and microkinetic modeling
simulations applied to computational heterogeneous
catalysis",
journal = j-IJQC,
volume = "118",
number = "9",
pages = "e25518:1--e25518:??",
day = "5",
month = may,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25518",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:04 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 October 2017",
}
@Article{Ahmadi:2018:MME,
author = "Shideh Ahmadi and Lizandra Barrios Herrera and Morteza
Chehelamirani and Jir{\'\i} Hostas and Said Jalife and
Dennis R. Salahub",
title = "Multiscale modeling of enzymes: {QM}-cluster,
{QM\slash MM}, and {QM\slash MM\slash MD}: a tutorial
review",
journal = j-IJQC,
volume = "118",
number = "9",
pages = "e25558:1--e25558:??",
day = "5",
month = may,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25558",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:04 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 January 2018",
}
@Article{Arslancan:2018:CBC,
author = "Serra Arslancan and Al Mokhtar Lamsabhi and Otilia
M{\'o} and Manuel Y{\'a}{\~n}ez",
title = "Complexes between cyclopentene and cyclopentyne
derivatives with {HCu} and {FCu}: the importance of
cyclization effects",
journal = j-IJQC,
volume = "118",
number = "9",
pages = "e25489:1--e25489:??",
day = "5",
month = may,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25489",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:04 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 September 2017",
}
@Article{Bordes:2018:CSP,
author = "Isabel Bordes and Eduardo Garc{\'\i}a-Junceda and
Israel S{\'a}nchez-Moreno and Raquel Castillo and
Vicent Moliner",
title = "Computational study of the phosphoryl donor activity
of dihydroxyacetone kinase from {ATP} to inorganic
polyphosphate",
journal = j-IJQC,
volume = "118",
number = "9",
pages = "e25520:1--e25520:??",
day = "5",
month = may,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25520",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:04 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "31 October 2017",
}
@Article{Alberto:2018:DMI,
author = "Marta Erminia Alberto and Stefania {Di Tommaso} and
Chiara Ricca and Ilaria Ciofini and Carlo Adamo",
title = "Dioxygenation of metal({II})-cysteinato complexes in
{CDO} biomimetic models: Can ruthenium and osmium reach
iron performances?",
journal = j-IJQC,
volume = "118",
number = "9",
pages = "e25525:1--e25525:??",
day = "5",
month = may,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25525",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:04 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 November 2017",
}
@Article{Santoro:2018:MSR,
author = "Stefano Santoro and Fahmi Himo",
title = "Mechanism and selectivity of rhodium-catalyzed
{C\singlebond H} bond arylation of indoles",
journal = j-IJQC,
volume = "118",
number = "9",
pages = "e25526:1--e25526:??",
day = "5",
month = may,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25526",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:04 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 October 2017",
}
@Article{Castaneda-Arriaga:2018:RPC,
author = "Romina Casta{\~n}eda-Arriaga and Adriana
P{\'e}rez-Gonz{\'a}lez and Juan Ra{\'u}l Alvarez-Idaboy
and Annia Galano",
title = "Role of purines on the copper-catalyzed oxidative
damage in biological systems: Protection versus
promotion",
journal = j-IJQC,
volume = "118",
number = "9",
pages = "e25527:1--e25527:??",
day = "5",
month = may,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25527",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:04 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 October 2017",
}
@Article{Bertini:2018:PFE,
author = "Luca Bertini and Marta Erminia Alberto and Federica
Arrigoni and Jacopo Vertemara and Piercarlo Fantucci
and Maurizio Bruschi and Giuseppe Zampella and Luca De
Gioia",
title = "On the photochemistry of {Fe$_2$ (edt)(CO)$_4$
(PMe$_3$)$_2$}, a [{FeFe}]-hydrogenase model: a
{DFT\slash TDDFT} investigation",
journal = j-IJQC,
volume = "118",
number = "9",
pages = "e25537:1--e25537:??",
day = "5",
month = may,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25537",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:04 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 November 2017",
}
@Article{Wulf:2018:TSH,
author = "Toshiki Wulf and Thomas Heine",
title = "Toward separation of hydrogen isotopologues by
exploiting zero-point energy difference at strongly
attractive adsorption site models",
journal = j-IJQC,
volume = "118",
number = "9",
pages = "e25545:1--e25545:??",
day = "5",
month = may,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25545",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:04 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 November 2017",
}
@Article{Macchiagodena:2018:NAM,
author = "Marina Macchiagodena and Giordano Mancini and Marco
Pagliai and Gianni Cardini and Vincenzo Barone",
title = "New atomistic model of pyrrole with improved liquid
state properties and structure",
journal = j-IJQC,
volume = "118",
number = "9",
pages = "e25554:1--e25554:??",
day = "5",
month = may,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25554",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:04 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "04 December 2017",
}
@Article{Wu:2018:MSC,
author = "Yueshen Wu and Benjamin Rudshteyn and Ingolf Warnke
and Dequan Xiao and Victor S. Batista",
title = "Mechanistic study of {{CO\slash} CO$_2$} conversion
catalyzed by a biomimetic {Ni(II)-iminothiolate}
complex",
journal = j-IJQC,
volume = "118",
number = "9",
pages = "e25555:1--e25555:??",
day = "5",
month = may,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25555",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:04 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 December 2017",
}
@Article{Paiva:2018:SNI,
author = "Pedro Paiva and In{\^e}s P. D. Costa and Cleide E.
Ferreira and Pedro Ferreira and Andreia T. Pereira and
Nuno M. F. S. A. Cerqueira and Pedro A. Fernandes and
Maria J. Ramos",
title = "Studies on neuraminidase inhibition",
journal = j-IJQC,
volume = "118",
number = "9",
pages = "e25592:1--e25592:??",
day = "5",
month = may,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25592",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:04 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "02 February 2018",
}
@Article{Anonymous:2018:CIVm,
author = "Anonymous",
title = "Cover Image, Volume 118, Issue 10",
journal = j-IJQC,
volume = "118",
number = "10",
pages = "e25636:1--e25636:??",
day = "16",
month = may,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25636",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:05 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "02 April 2018",
}
@Article{Anonymous:2018:IIi,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "118",
number = "10",
pages = "e25472:1--e25472:??",
day = "16",
month = may,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25472",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:05 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "02 April 2018",
}
@Article{Hu:2018:DZP,
author = "Zhubin Hu and Zhenrong Sun and Haitao Sun",
title = "Design of zinc porphyrin--perylene diimide
donor--bridge--acceptor chromophores for large
second-order nonlinear optical response: a theoretical
exploration",
journal = j-IJQC,
volume = "118",
number = "10",
pages = "e25536:1--e25536:??",
day = "16",
month = may,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25536",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:05 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 November 2017",
}
@Article{Li:2018:BRR,
author = "Zhuo Zhe Li and An Yong Li",
title = "{B$_4$Rg$_n^{2+}$ (Rg = He--Rn, n = 1--4)}: In quest
of the potential trapping ability of the aromatic
ring",
journal = j-IJQC,
volume = "118",
number = "10",
pages = "e25530:1--e25530:??",
day = "16",
month = may,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25530",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:05 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 November 2017",
}
@Article{Kar:2018:TQL,
author = "Susmita Kar and Pratim Kumar Chattaraj",
title = "Tunneling and quantum localization in chaos-driven
symmetric triple well potential: an approach using
quantum theory of motion",
journal = j-IJQC,
volume = "118",
number = "10",
pages = "e25531:1--e25531:??",
day = "16",
month = may,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25531",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:05 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "03 November 2017",
}
@Article{Pineda-Urbina:2018:FPT,
author = "Kayim Pineda-Urbina and Zeferino G{\'o}mez-Sandoval
and Roberto Flores-Moreno",
title = "$h$ function: a protonic take on the numerical {Fukui}
function as a graphical descriptor for deprotonation",
journal = j-IJQC,
volume = "118",
number = "10",
pages = "e25532:1--e25532:??",
day = "16",
month = may,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25532",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:05 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 October 2017",
}
@Article{Ma:2018:BDF,
author = "Fangfang Ma and Hong-Bin Xie and Jingwen Chen",
title = "Benchmarking of {DFT} functionals for the kinetics and
mechanisms of atmospheric addition reactions of {OH}
radicals with phenyl and substituted phenyl-based
organic pollutants",
journal = j-IJQC,
volume = "118",
number = "10",
pages = "e25533:1--e25533:??",
day = "16",
month = may,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25533",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:05 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "07 November 2017",
}
@Article{Muchova:2018:MDM,
author = "Eva Muchov{\'a} and Michal Bezek and Jir{\'\i} Suchan
and Radek Cibulka and Petr Slav{\'\i}cek",
title = "Molecular dynamics and metadynamics simulations of $
[2 + 2] $ photocycloaddition",
journal = j-IJQC,
volume = "118",
number = "10",
pages = "e25534:1--e25534:??",
day = "16",
month = may,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25534",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:05 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "07 November 2017",
}
@Article{Anonymous:2018:CIVn,
author = "Anonymous",
title = "Cover Image, Volume 118, Issue 11",
journal = j-IJQC,
volume = "118",
number = "11",
pages = "e25642:1--e25642:??",
day = "5",
month = jun,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25642",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:05 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 April 2018",
}
@Article{Anonymous:2018:IIj,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "118",
number = "11",
pages = "e25473:1--e25473:??",
day = "5",
month = jun,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25473",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:05 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 April 2018",
}
@Article{Nakanishi:2018:PSG,
author = "Waro Nakanishi and Satoko Hayashi",
title = "Perturbed structures generated using coordinates
derived from compliance constants in internal
vibrations for {QTAIM} dual functional analysis:
Intrinsic dynamic nature of interactions",
journal = j-IJQC,
volume = "118",
number = "11",
pages = "e25590:1--e25590:??",
day = "5",
month = jun,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25590",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:05 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "02 February 2018",
}
@Article{Jerbi:2018:RDD,
author = "Jih{\`e}ne Jerbi and Michael Springborg",
title = "Reactivity descriptors for {DNA} bases and the
methylation of cytosine",
journal = j-IJQC,
volume = "118",
number = "11",
pages = "e25538:1--e25538:??",
day = "5",
month = jun,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25538",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:05 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 November 2017",
}
@Article{Denis:2018:APA,
author = "Pablo A. Denis and Federico Iribarne",
title = "Adsorption of polycyclic aromatic hydrocarbons and
inversion barriers of curved conjugated systems inside
the molecular cage {ExCage$^{6+}$}",
journal = j-IJQC,
volume = "118",
number = "11",
pages = "e25539:1--e25539:??",
day = "5",
month = jun,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25539",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:05 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 November 2017",
}
@Article{Yahia:2018:QCD,
author = "Wassila Yahia and Abdelmalek Khorief Nacereddine and
Messaoud Liacha and Abdelhafid Djerourou",
title = "A quantum-chemical {DFT} study of the mechanism and
regioselectivity of the 1,3-dipolar cycloaddition
reaction of nitrile oxide with electron-rich
ethylenes",
journal = j-IJQC,
volume = "118",
number = "11",
pages = "e25540:1--e25540:??",
day = "5",
month = jun,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25540",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:05 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 November 2017",
}
@Article{Sierraalta:2018:NTI,
author = "Anibal Sierraalta and Rafael A{\~n}ez and David S.
Coll and Paola Alejos",
title = "New theoretical insight on the acid sites
distribution, their local structures and acid strength
of the {SAPO-11} molecular sieve",
journal = j-IJQC,
volume = "118",
number = "11",
pages = "e25541:1--e25541:??",
day = "5",
month = jun,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25541",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:05 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 November 2017",
}
@Article{Takahashi:2018:ESO,
author = "Lauren Takahashi and Tessui Nakagawa and Keisuke
Takahashi",
title = "Electronic structure of octagonal boron nitride
nanotubes",
journal = j-IJQC,
volume = "118",
number = "11",
pages = "e25542:1--e25542:??",
day = "5",
month = jun,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25542",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:05 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 November 2017",
}
@Article{Shil:2018:EDM,
author = "Suranjan Shil",
title = "Effect of deprotonation on the magnetic exchange
coupling constant of fluorene-based verdazyl diradical:
a computational study",
journal = j-IJQC,
volume = "118",
number = "11",
pages = "e25543:1--e25543:??",
day = "5",
month = jun,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25543",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:05 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 November 2017",
}
@Article{Sandhiya:2018:EMR,
author = "Lakshmanan Sandhiya and Kittusamy Senthilkumar",
title = "Exploring the mechanisms for the radical induced
damage of $6$-thioguanine",
journal = j-IJQC,
volume = "118",
number = "11",
pages = "e25544:1--e25544:??",
day = "5",
month = jun,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25544",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:05 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 November 2017",
}
@Article{Lee:2018:CSR,
author = "Sung-Sik Lee and Vinod H. Jadhav and Ji-Young Kim and
Su-Jin Kim and Dong Wook Kim and Sungyul Lee",
title = "Computational study of {S$_N$2} reactions promoted by
crown ether: Contact ion pair versus solvent-separated
ion pair mechanism",
journal = j-IJQC,
volume = "118",
number = "11",
pages = "e25547:1--e25547:??",
day = "5",
month = jun,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25547",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:05 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 November 2017",
}
@Article{Kang:2018:CBM,
author = "Chol Jun Kang",
title = "Correlation of bond metallicity measures to
electronegativity for binary oxides",
journal = j-IJQC,
volume = "118",
number = "11",
pages = "e25548:1--e25548:??",
day = "5",
month = jun,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25548",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:05 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 November 2017",
}
@Article{Anonymous:2018:CIVo,
author = "Anonymous",
title = "Cover Image, Volume 118, Issue 12",
journal = j-IJQC,
volume = "118",
number = "12",
pages = "e25652:1--e25652:??",
day = "15",
month = jun,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25652",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:06 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "02 May 2018",
}
@Article{Anonymous:2018:IIk,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "118",
number = "12",
pages = "e25474:1--e25474:??",
day = "15",
month = jun,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25474",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:06 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "02 May 2018",
}
@Article{Philipp:2018:QCP,
author = "Dean M. Philipp and Mark A. Watson and Haoyu S. Yu and
Thomas B. Steinbrecher and Art D. Bochevarov",
title = "Quantum chemical {$ p K_a $} prediction for complex
organic molecules",
journal = j-IJQC,
volume = "118",
number = "12",
pages = "e25561:1--e25561:??",
day = "15",
month = jun,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25561",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:06 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "06 December 2017",
}
@Article{Battaglia:2018:TSC,
author = "Stefano Battaglia and Hai-Anh Le and Gian Luigi
Bendazzoli and Noelia Faginas-Lago and Thierry
Leininger and Stefano Evangelisti",
title = "A theoretical study on cyclacenes: Analytical
tight-binding approach",
journal = j-IJQC,
volume = "118",
number = "12",
pages = "e25569:1--e25569:??",
day = "15",
month = jun,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25569",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:06 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 January 2018",
}
@Article{Sheng:2018:VCB,
author = "Xiaowei Sheng and Xian Xu and Shizhong Huang",
title = "On the validity of complete basis set extrapolation
formula optimized for the equilibrium distance applied
to the potential energy surface for the correlation
energy of the helium dimer",
journal = j-IJQC,
volume = "118",
number = "12",
pages = "e25552:1--e25552:??",
day = "15",
month = jun,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25552",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:06 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 November 2017",
}
@Article{Ulian:2018:ESH,
author = "Gianfranco Ulian and Giovanni Valdr{\`e}",
title = "Equation of state of hexagonal hydroxylapatite
{(P6$_3$)} as obtained from density functional theory
simulations",
journal = j-IJQC,
volume = "118",
number = "12",
pages = "e25553:1--e25553:??",
day = "15",
month = jun,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25553",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:06 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 November 2017",
}
@Article{Shi:2018:HBC,
author = "Yulei Shi and Wanrun Jiang and Zhiyuan Zhang and
Danhui Li and Huajie Song and Zhigang Wang",
title = "Hydrogen bonding cooperation in glycine-(water)$_n$
clusters studied by density functional theory
calculations",
journal = j-IJQC,
volume = "118",
number = "12",
pages = "e25556:1--e25556:??",
day = "15",
month = jun,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25556",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:06 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "06 December 2017",
}
@Article{Levamaki:2018:KLR,
author = "Henrik Lev{\"a}m{\"a}ki and {\'A}gnes Nagy and Iiro
Vilja and Kalevi Kokko and Levente Vitos",
title = "{Kullback--Leibler} and relative {Fisher} information
as descriptors of locality",
journal = j-IJQC,
volume = "118",
number = "12",
pages = "e25557:1--e25557:??",
day = "15",
month = jun,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25557",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:06 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "04 December 2017",
}
@Article{Polyak:2018:AUG,
author = "Iakov Polyak and Michael J. Bearpark and Michael A.
Robb",
title = "Application of the unitary group approach to evaluate
spin density for configuration interaction calculations
in a basis of {S$^2$} eigenfunctions",
journal = j-IJQC,
volume = "118",
number = "12",
pages = "e25559:1--e25559:??",
day = "15",
month = jun,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25559",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:06 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "07 December 2017",
}
@Article{Putikam:2018:NMI,
author = "Raghunath Putikam and Ming-Chang Lin",
title = "A novel mechanism for the isomerization of {N$_2$
O$_4$} and its implication for the reaction with {H$_2$
O} and acid rain formation",
journal = j-IJQC,
volume = "118",
number = "12",
pages = "e25560:1--e25560:??",
day = "15",
month = jun,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25560",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:06 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 December 2017",
}
@Article{Graham:2018:DCT,
author = "Christina Graham and M{\'o}nica Moral and Luca
Muccioli and Yoann Olivier and {\'A}ngel J.
P{\'e}rez-Jim{\'e}nez and Juan-Carlos
Sancho-Garc{\'\i}a",
title = "{N}-doped cycloparaphenylenes: Tuning electronic
properties for applications in thermally activated
delayed fluorescence",
journal = j-IJQC,
volume = "118",
number = "12",
pages = "e25562:1--e25562:??",
day = "15",
month = jun,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25562",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:06 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "07 December 2017",
}
@Article{Morcillo:2018:IPH,
author = "Milagros F. Morcillo and Jos{\'e} M. Alcaraz-Pelegrina
and Antonio Sarsa",
title = "Ionization probability of the hydrogen atom suddenly
released from confinement",
journal = j-IJQC,
volume = "118",
number = "12",
pages = "e25563:1--e25563:??",
day = "15",
month = jun,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25563",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:06 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "06 December 2017",
}
@Article{Anonymous:2018:CIVp,
author = "Anonymous",
title = "Cover Image, Volume 118, Issue 13",
journal = j-IJQC,
volume = "118",
number = "13",
pages = "e25668:1--e25668:??",
day = "5",
month = jul,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25668",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:06 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 May 2018",
}
@Article{Anonymous:2018:IIl,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "118",
number = "13",
pages = "e25475:1--e25475:??",
day = "5",
month = jul,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25475",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:06 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 May 2018",
}
@Article{Karu:2018:PSD,
author = "Karl Karu and Maksim Misin and Heigo Ers and Jianwei
Sun and Vladislav Ivanistsev",
title = "Performance of {SCAN} density functional for a set of
ionic liquid ion pairs",
journal = j-IJQC,
volume = "118",
number = "13",
pages = "e25582:1--e25582:??",
day = "5",
month = jul,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25582",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:06 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "03 January 2018",
}
@Article{Attia:2018:NSI,
author = "Amr A. A. Attia and Radu Silaghi-Dumitrescu",
title = "Nickel-substituted iron-dependent cysteine
dioxygenase: Implications for the dioxygenation
activity of nickel model compounds",
journal = j-IJQC,
volume = "118",
number = "13",
pages = "e25564:1--e25564:??",
day = "5",
month = jul,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25564",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:06 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "08 December 2017",
}
@Article{Yang:2018:FPE,
author = "Ping Yang and Tianlv Xu and Roya Momen and Alireza
Azizi and Steven R. Kirk and Samantha Jenkins",
title = "Fatigue and photochromism {S$_1$} excited state
reactivity of diarylethenes from {QTAIM} and the stress
tensor",
journal = j-IJQC,
volume = "118",
number = "13",
pages = "e25565:1--e25565:??",
day = "5",
month = jul,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25565",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:06 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "07 December 2017",
}
@Article{Mejia:2018:ADA,
author = "Leopoldo Mej{\'\i}a and Franklin Ferraro and Edison
Osorio and Cacier Z. Hadad",
title = "Activation and diffusion of ammonia borane hydrogen on
gold tetramers",
journal = j-IJQC,
volume = "118",
number = "13",
pages = "e25567:1--e25567:??",
day = "5",
month = jul,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25567",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:06 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 December 2017",
}
@Article{Khafizov:2018:ECS,
author = "Nail R. Khafizov and Ravil Mukhametgaleev and Timur I.
Madzhidov and Oleg N. Kadkin and Igor S. Antipin",
title = "Effect of core substituents on the intramolecular
exchange interaction in {N},
{N}'-dioxy-2,6-diazaadamantane biradical: {DFT}
studies",
journal = j-IJQC,
volume = "118",
number = "13",
pages = "e25568:1--e25568:??",
day = "5",
month = jul,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25568",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:06 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 December 2017",
}
@Article{Jiang:2018:FAN,
author = "Hui-Hui Jiang and Hui-Min He and Ying Li and Di Wu and
Jia-Yuan Liu and Hui Yang and Wei-Ming Sun and Rong-Lin
Zhong and Zhong-Jun Zhou and Jian-Hua Hou and Jia-Jun
Wang and Zhi-Ru Li",
title = "Finding all-nonmetal transition-metal-like superatom
and its magnetic building block",
journal = j-IJQC,
volume = "118",
number = "13",
pages = "e25570:1--e25570:??",
day = "5",
month = jul,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25570",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:06 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 December 2017",
}
@Article{Rodriguez-Bautista:2018:EDD,
author = "Mariano Rodriguez-Bautista and Rubicelia Vargas and
Norberto Aquino and Jorge Garza",
title = "Electron-density delocalization in many-electron atoms
confined by penetrable walls: a {Hartree--Fock} study",
journal = j-IJQC,
volume = "118",
number = "13",
pages = "e25571:1--e25571:??",
day = "5",
month = jul,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25571",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:06 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 December 2017",
}
@Article{Kidd:2018:APB,
author = "Daniel Kidd and Bailey Pearson and Cody Covington and
K{\'a}lm{\'a}n Varga",
title = "Accelerated pseudospectral basis in density functional
calculations",
journal = j-IJQC,
volume = "118",
number = "13",
pages = "e25573:1--e25573:??",
day = "5",
month = jul,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25573",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:06 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 December 2017",
}
@Article{Arvanitidis:2018:VBE,
author = "Athanasios G. Arvanitidis and Kie Zen Lim and Remco W.
A. Havenith and Arnout Ceulemans",
title = "Valence bonds in elongated boron clusters",
journal = j-IJQC,
volume = "118",
number = "13",
pages = "e25575:1--e25575:??",
day = "5",
month = jul,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25575",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:06 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "04 January 2018",
}
@Article{Xi:2018:LMB,
author = "Cong Xi and Le Yang and Chang Liu and Peng You and
Lanlan Li and Peng Jin",
title = "Lanthanide metals in the boron cages: Computational
prediction of {$M$ @B$_n$ ($M$ = Eu, Gd; n = 38, 40)}",
journal = j-IJQC,
volume = "118",
number = "13",
pages = "e25576:1--e25576:??",
day = "5",
month = jul,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25576",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:06 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 December 2017",
}
@Article{Anonymous:2018:CIVq,
author = "Anonymous",
title = "Cover Image, Volume 118, Issue 14",
journal = j-IJQC,
volume = "118",
number = "14",
pages = "e25701:1--e25701:??",
day = "15",
month = jul,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25701",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:06 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 July 2018",
}
@Article{Anonymous:2018:IIm,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "118",
number = "14",
pages = "e25476:1--e25476:??",
day = "15",
month = jul,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25476",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:06 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 July 2018",
}
@Article{Brela:2018:SHB,
author = "Mateusz Z. Brela and Marek J. W{\'o}jcik and Marek
Boczar and Erika Onishi and Harumi Sato and Takahito
Nakajima and Yukihiro Ozaki",
title = "Study of hydrogen bond dynamics in {Nylon 6} crystals
using {IR} spectroscopy and molecular dynamics focusing
on the differences between $ \alpha $ and $ \gamma $
crystal forms",
journal = j-IJQC,
volume = "118",
number = "14",
pages = "e25595:1--e25595:??",
day = "15",
month = jul,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25595",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:06 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "05 February 2018",
}
@Article{Dutta:2018:RVM,
author = "Sayantan Dutta and Amar N. Sil and Jayanta K. Saha and
Tapan K. Mukherjee",
title = "{Ritz} variational method for the high-lying
nonautoionizing doubly excited {$^{1, 3}$F$^e$} states
of two-electron atoms",
journal = j-IJQC,
volume = "118",
number = "14",
pages = "e25577:1--e25577:??",
day = "15",
month = jul,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25577",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:06 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 December 2017",
}
@Article{Sahu:2018:DCI,
author = "Pooja Sahu and Sk. Musharaf Ali",
title = "Dispersion corrected interaction of polar and nonpolar
fluids confined within carbon nanotubes: Density
functional theoretical analysis using {Grimme}'s {D3}
scheme",
journal = j-IJQC,
volume = "118",
number = "14",
pages = "e25578:1--e25578:??",
day = "15",
month = jul,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25578",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:06 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 December 2017",
}
@Article{Aguilar-Galindo:2018:ECE,
author = "Fernando Aguilar-Galindo and Pilar Oc{\'o}n and
Jos{\'e} Manuel L. Poyato",
title = "Exploring the catalytic efficiency of {$X$}-doped
({$X$ = B, N, P}) graphene in oxygen reduction
reaction: Influence of solvent and border effects",
journal = j-IJQC,
volume = "118",
number = "14",
pages = "e25579:1--e25579:??",
day = "15",
month = jul,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25579",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:06 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 December 2017",
}
@Article{Melichercik:2018:CGF,
author = "Miroslav Melicher{\v{c}}{\'{\i}}k and Denisa Such{\'a}
and Pavel Neogr{\'a}dy and Michal Pito{\v{n}}{\'a}k",
title = "Off-center {Gaussian} functions: Applications toward
larger basis sets, post-second-order correlation
treatment, and truncated virtual orbital space in
investigations of noncovalent interactions",
journal = j-IJQC,
volume = "118",
number = "14",
pages = "e25580:1--e25580:??",
day = "15",
month = jul,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25580",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:06 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 February 2018",
remark = "Refers briefly to 1976 Beebe/Linderberg Cholesky
algorithm, as implemented in the MOLCAS package.",
}
@Article{Li:2018:MSG,
author = "Yan Li and Ruixue Tian and Changhai Liang",
title = "Mechanistic study on gold({I})-catalyzed crosscoupling
of diazo compounds: a {DFT} study",
journal = j-IJQC,
volume = "118",
number = "14",
pages = "e25581:1--e25581:??",
day = "15",
month = jul,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25581",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:06 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 December 2017",
}
@Article{Sinha:2018:RMM,
author = "Sourab Sinha and Abhijeet Raj",
title = "Reaction mechanism and modeling study for the
oxidation by {SO$_2$} of $o$-xylene and $p$-xylene in
{Claus} process",
journal = j-IJQC,
volume = "118",
number = "14",
pages = "e25583:1--e25583:??",
day = "15",
month = jul,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25583",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:06 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 December 2017",
}
@Article{Rojas:2018:FSH,
author = "R. A. Rojas and N. Aquino and A. Flores-Riveros",
title = "Fine structure in the hydrogen atom boxed in a
spherical impenetrable cavity",
journal = j-IJQC,
volume = "118",
number = "14",
pages = "e25584:1--e25584:??",
day = "15",
month = jul,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25584",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:06 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
note = "See erratum \cite{Rojas:2018:EFS}.",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "04 January 2018",
}
@Article{Santiago:2018:REI,
author = "R{\'e}gis T. Santiago and Roberto L. A. Haiduke",
title = "Relativistic effects on inversion barriers of
pyramidal group 15 hydrides",
journal = j-IJQC,
volume = "118",
number = "15",
pages = "e25585:1--e25585:??",
day = "15",
month = jul,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25585",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:06 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "04 January 2018",
}
@Article{Alcoba:2018:OLC,
author = "Diego R. Alcoba and Ofelia B. O{\~n}a and Alicia Torre
and Luis Lain and William Tiznado",
title = "An orbital localization criterion based on the
topological analysis of the electron localization
function at correlated level",
journal = j-IJQC,
volume = "118",
number = "15",
pages = "e25588:1--e25588:??",
day = "15",
month = jul,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25588",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:06 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "06 February 2018",
}
@Article{Valencia-Ortega:2018:TPD,
author = "Gabriel Valencia-Ortega and Luis-Antonio
Arias-Hernandez",
title = "Thermodynamic properties of diatomic molecule systems
under {SO(2,1)}-anharmonic {Eckart} potential",
journal = j-IJQC,
volume = "118",
number = "15",
pages = "e25589:1--e25589:??",
day = "15",
month = jul,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25589",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:06 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 February 2018",
}
@Article{Kim:2018:WAS,
author = "Yongseon Kim",
title = "Water adsorption on the surface of {Ni}- and
{Co}-based layer-structured cathode materials for
lithium-ion batteries",
journal = j-IJQC,
volume = "118",
number = "15",
pages = "e25591:1--e25591:??",
day = "15",
month = jul,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25591",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:06 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "02 February 2018",
}
@Article{Ghara:2018:FNO,
author = "Manas Ghara and Pratim K. Chattaraj",
title = "Fixation of nitrous oxide {(N$_2$ O)} by 1, 4, 2,
5-diazadiborinine: a {DFT} study",
journal = j-IJQC,
volume = "118",
number = "15",
pages = "e25593:1--e25593:??",
day = "15",
month = jul,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25593",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:06 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "01 March 2018",
}
@Article{Dutta:2018:LSA,
author = "Achintya Kumar Dutta and Nayana Vaval and Sourav Pal",
title = "Lower scaling approximation to {EOM--CCSD}: a critical
assessment of the ionization problem",
journal = j-IJQC,
volume = "118",
number = "15",
pages = "e25594:1--e25594:??",
day = "15",
month = jul,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25594",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:06 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "01 February 2018",
}
@Article{Mukherjee:2018:IEM,
author = "Neetik Mukherjee and Amlan K. Roy",
title = "Information-entropic measures in free and confined
hydrogen atom",
journal = j-IJQC,
volume = "118",
number = "15",
pages = "e25596:1--e25596:??",
day = "15",
month = jul,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25596",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:06 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 February 2018",
}
@Article{Chandra:2018:ECV,
author = "Reet Chandra and Bibhas Dutta and Jayanta K. Saha and
Sukhamoy Bhattacharyya and Tapan K. Mukherjee",
title = "Explicitly correlated variational estimates of the
energy levels of negative hydrogen ion under spatial
confinement",
journal = j-IJQC,
volume = "118",
number = "15",
pages = "e25597:1--e25597:??",
day = "15",
month = jul,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25597",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:06 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "07 February 2018",
}
@Article{Srivastava:2018:SDE,
author = "Ambrish Kumar Srivastava",
title = "Single- and double-electron reductions of {CO$_2$} by
using superalkalis: an ab initio study",
journal = j-IJQC,
volume = "118",
number = "15",
pages = "e25598:1--e25598:??",
day = "15",
month = jul,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25598",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:06 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "07 February 2018",
}
@Article{Sarrami:2018:CIS,
author = "Farzaneh Sarrami and Felix A. Mackenzie-Rae and Amir
Karton",
title = "A computational investigation of the sulphuric
acid-catalysed 1,4-hydrogen transfer in higher
{Criegee} intermediates",
journal = j-IJQC,
volume = "118",
number = "15",
pages = "e25599:1--e25599:??",
day = "15",
month = jul,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25599",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:06 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "07 February 2018",
}
@Article{Astakhov:2018:SRC,
author = "Andrey A. Astakhov and Vladimir G. Tsirelson",
title = "Spatially resolved characterization of electron
localization and delocalization in molecules: Extending
the {Kohn--Resta} approach",
journal = j-IJQC,
volume = "118",
number = "15",
pages = "e25600:1--e25600:??",
day = "15",
month = jul,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25600",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:06 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "07 February 2018",
}
@Article{Ludena:2018:LPP,
author = "Eduardo V. Lude{\~n}a and Edison X. Salazar and
Mauricio H. Cornejo and Dar{\'\i}o E. Arroyo and
Valentin V. Karasiev",
title = "The {Liu--Parr} power series expansion of the {Pauli}
kinetic energy functional with the incorporation of
shell-inducing traits: Atoms",
journal = j-IJQC,
volume = "118",
number = "15",
pages = "e25601:1--e25601:??",
day = "15",
month = jul,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25601",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:06 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 February 2018",
}
@Article{Anonymous:2018:CIVr,
author = "Anonymous",
title = "Cover Image, Volume 118, Issue 15",
journal = j-IJQC,
volume = "118",
number = "15",
pages = "e25702:1--e25702:??",
day = "5",
month = aug,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25702",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:07 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 July 2018",
}
@Article{Anonymous:2018:IIn,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "118",
number = "15",
pages = "e25477:1--e25477:??",
day = "5",
month = aug,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25477",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:07 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 July 2018",
}
@Article{Carbo-Dorca:2018:TUQ,
author = "Ramon Carb{\'o}-Dorca",
title = "Toward a universal quantum {QSPR} operator",
journal = j-IJQC,
volume = "118",
number = "15",
pages = "e25602:1--e25602:??",
day = "5",
month = aug,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25602",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:07 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 February 2018",
}
@Article{Alhameedi:2018:PPF,
author = "Khidhir Alhameedi and Bj{\"o}rn Bohman and Amir Karton
and Dylan Jayatilaka",
title = "Predicting the primary fragments in mass spectrometry
using ab initio {Roby--Gould} bond indices",
journal = j-IJQC,
volume = "118",
number = "15",
pages = "e25603:1--e25603:??",
day = "5",
month = aug,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25603",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:07 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 February 2018",
}
@Article{Gormley:2018:BMS,
author = "Eoghan L. Gormley and Robert F. Berger",
title = "Binding maps for the study and prediction of
bimetallic catalyst surface reactions: the case of
methanol oxidation",
journal = j-IJQC,
volume = "118",
number = "15",
pages = "e25606:1--e25606:??",
day = "5",
month = aug,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25606",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:07 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 February 2018",
}
@Article{Nagurniak:2018:AEI,
author = "Glaucio R. Nagurniak and Giovanni F. Caramori and
Alvaro Mu{\~n}oz-Castro and Renato L. T. Parreira and
{\'E}der H. da Silva",
title = "The ability of {Ex$^2$Box$^{4+}$} to interact with
guests containing $ \pi $-electron-rich and $ \pi
$-electron-poor moieties",
journal = j-IJQC,
volume = "118",
number = "15",
pages = "e25607:1--e25607:??",
day = "5",
month = aug,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25607",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:07 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 February 2018",
}
@Article{Chaudhuri:2018:NSS,
author = "Puspitapallab Chaudhuri and Sylvio Canuto and Patricio
F. Provasi",
title = "{NMR} spin-spin coupling constants in hydrogen-bonded
glycine clusters",
journal = j-IJQC,
volume = "118",
number = "15",
pages = "e25608:1--e25608:??",
day = "5",
month = aug,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25608",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:07 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 February 2018",
}
@Article{Gordeychuk:2018:SBV,
author = "Mark V. Gordeychuk and Konstantin P. Katin and
Konstantin S. Grishakov and Mikhail M. Maslov",
title = "Silicon buckyballs versus prismanes: Influence of
spatial confinement on the structural properties and
optical spectra of the {Si$_{18}$ H$_{12}$} and
{Si$_{19}$ H$_{12}$} clusters",
journal = j-IJQC,
volume = "118",
number = "15",
pages = "e25609:1--e25609:??",
day = "5",
month = aug,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25609",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:07 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 February 2018",
}
@Article{Zhao:2018:MAM,
author = "Dong-Xia Zhao and Jian Zhao and Zun-Wei Zhu and Chao
Zhang and Zhong-Zhi Yang",
title = "A model of atoms in molecules based on potential
acting on one electron in a molecule: {I}. {Partition}
and atomic charges obtained from ab initio
calculations",
journal = j-IJQC,
volume = "118",
number = "15",
pages = "e25610:1--e25610:??",
day = "5",
month = aug,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25610",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:07 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 February 2018",
}
@Article{Randazzo:2018:TBM,
author = "Juan M. Randazzo and Antonio Aguilar-Navarro",
title = "Three-body molecular states of the {LiH$_2^+$} system
in the {Born--Oppenheimer} approximation",
journal = j-IJQC,
volume = "118",
number = "15",
pages = "e25611:1--e25611:??",
day = "5",
month = aug,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25611",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:07 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 February 2018",
}
@Article{Jantschi:2018:CSC,
author = "Lorentz J{\"a}ntschi and Sorana D. Bolboaca",
title = "Conformational study of {C$_{24}$} cyclic polyyne
clusters",
journal = j-IJQC,
volume = "118",
number = "15",
pages = "e25614:1--e25614:??",
day = "5",
month = aug,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25614",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:07 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 February 2018",
}
@Article{Ge:2018:CSS,
author = "Yang Ge and Yunxiang Lu and Zhijian Xu and Honglai
Liu",
title = "Controlling the spin state of diphenylcarbene via
halogen bonding: a theoretical study",
journal = j-IJQC,
volume = "118",
number = "15",
pages = "e25616:1--e25616:??",
day = "5",
month = aug,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25616",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:07 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "01 March 2018",
}
@Article{Sliwa:2018:OFE,
author = "Pawel {\'S}liwa and Rafal Kurczab and Andrzej J.
Bojarski",
title = "{ONIOM} and {FMO-EDA} study of metabotropic glutamate
receptor 1: Quantum insights into the allosteric
binding site",
journal = j-IJQC,
volume = "118",
number = "15",
pages = "e25617:1--e25617:??",
day = "5",
month = aug,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25617",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:07 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "01 March 2018",
}
@Article{Zhou:2018:ADE,
author = "Panwang Zhou and Li Zhao",
title = "Accurate description of excited state intramolecular
proton transfer that involves zwitterionic state using
optimally tuned range-separated time-dependent density
functional theory",
journal = j-IJQC,
volume = "118",
number = "15",
pages = "e25618:1--e25618:??",
day = "5",
month = aug,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25618",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:07 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "01 March 2018",
}
@Article{Hou:2018:IES,
author = "Na Hou and Yuan-Yuan Wu and Bing-Qiang Wang and
Hai-Shun Wu",
title = "Investigation on the electronic structures and
nonlinear optical properties of alkali metal atom doped
all- cis 1,2,3,4,5,6-hexafluorocyclohexane",
journal = j-IJQC,
volume = "118",
number = "15",
pages = "e25619:1--e25619:??",
day = "5",
month = aug,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25619",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:07 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "03 March 2018",
}
@Article{Isonguyo:2018:QIT,
author = "Cecilia N. Isonguyo and Kayode J. Oyewumi and Opeyemi
S. Oyun",
title = "Quantum information-theoretic measures for the static
screened {Coulomb} potential",
journal = j-IJQC,
volume = "118",
number = "15",
pages = "e25620:1--e25620:??",
day = "5",
month = aug,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25620",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:07 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "09 March 2018",
}
@Article{Varadwaj:2018:HMD,
author = "Arpita Varadwaj and Pradeep R. Varadwaj and Koichi
Yamashita",
title = "Halogen in materials design: Fluoroammonium lead
triiodide {(FNH$_3$PbI$_3$)} perovskite as a newly
discovered dynamical bandgap semiconductor in {$3$D}",
journal = j-IJQC,
volume = "118",
number = "15",
pages = "e25621:1--e25621:??",
day = "5",
month = aug,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25621",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:07 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 March 2018",
}
@Article{Ingale:2018:OCG,
author = "Nilesh Ingale and Ravinder Konda and Ajay Chaudhari",
title = "Organolithium complex as a gas sensing material for
oxides from ab initio calculations and molecular
dynamics simulations",
journal = j-IJQC,
volume = "118",
number = "15",
pages = "e25623:1--e25623:??",
day = "5",
month = aug,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25623",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:07 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "09 March 2018",
}
@Article{Kruse:2018:HAE,
author = "Holger Kruse and Jir{\'\i} Sponer",
title = "Highly accurate equilibrium structure of the {C2h}
symmetric {N1}-to-{O2} hydrogen-bonded uracil-dimer",
journal = j-IJQC,
volume = "118",
number = "15",
pages = "e25624:1--e25624:??",
day = "5",
month = aug,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25624",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:07 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "09 March 2018",
}
@Article{Xu:2018:MPC,
author = "Hao Xu and Yanyan Zhu and Peng Guo and Chunmei Liu and
Jiankai Shan and Mingsheng Tang",
title = "Mechanisms of phosphine-catalyzed $[4 + 3]$ annulation
of allenoates with {C}, {N}-cyclic azomethine imines: a
{DFT} investigation",
journal = j-IJQC,
volume = "118",
number = "15",
pages = "e25626:1--e25626:??",
day = "5",
month = aug,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25626",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:07 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "09 March 2018",
}
@Article{Cao:2018:IPD,
author = "Lili Cao and Ulf Ryde",
title = "Influence of the protein and {DFT} method on the
broken-symmetry and spin states in nitrogenase",
journal = j-IJQC,
volume = "118",
number = "15",
pages = "e25627:1--e25627:??",
day = "5",
month = aug,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25627",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:07 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 March 2018",
}
@Article{Rojas:2018:EFS,
author = "R. A. Rojas and N. Aquino and A. Flores-Riveros",
title = "Erratum: {Fine structure in the hydrogen atom boxed in
a spherical impenetrable cavity}",
journal = j-IJQC,
volume = "118",
number = "15",
pages = "",
day = "5",
month = aug,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25612",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:07 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
note = "See \cite{Rojas:2018:FSH}.",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 February 2018",
}
@Article{Anonymous:2018:CIVs,
author = "Anonymous",
title = "Cover Image, Volume 118, Issue 16",
journal = j-IJQC,
volume = "118",
number = "16",
pages = "e25790:1--e25790:??",
day = "15",
month = aug,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25790",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:07 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 August 2018",
}
@Article{Anonymous:2018:CIVt,
author = "Anonymous",
title = "Cover Image, Volume 118, Issue 16",
journal = j-IJQC,
volume = "118",
number = "16",
pages = "e25803:1--e25803:??",
day = "15",
month = aug,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25803",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:07 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 August 2018",
}
@Article{Anonymous:2018:IIo,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "118",
number = "16",
pages = "e25478:1--e25478:??",
day = "15",
month = aug,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25478",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:07 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 August 2018",
}
@Article{Shahbazian:2018:RFQ,
author = "Shant Shahbazian",
title = "Revisiting the foundations of the quantum theory of
atoms in molecules: Some open problems",
journal = j-IJQC,
volume = "118",
number = "16",
pages = "e25637:1--e25637:??",
day = "15",
month = aug,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25637",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:07 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 April 2018",
}
@Article{Choi:2018:AHF,
author = "Sunghwan Choi and Woo Youn Kim and Min Sun Yeom and
Hoon Ryu",
title = "On the achievement of high fidelity and scalability
for large-scale diagonalizations in grid-based {DFT}
simulations",
journal = j-IJQC,
volume = "118",
number = "16",
pages = "e25622:1--e25622:??",
day = "15",
month = aug,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25622",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:07 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "09 March 2018",
}
@Article{Rejmak:2018:FSA,
author = "Pawel Rejmak and Jerzy Datka and Ewa Broclawik",
title = "Fine speciation of active sites in zeolites by a {CO}
probe: Dynamics and {IR} frequencies",
journal = j-IJQC,
volume = "118",
number = "16",
pages = "e25625:1--e25625:??",
day = "15",
month = aug,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25625",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:07 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 March 2018",
}
@Article{Malenov:2018:IMI,
author = "Dusan P. Malenov and Michael B. Hall and Snezana D.
Zari{\'c}",
title = "Influence of metal ion on chelate-aryl stacking
interactions",
journal = j-IJQC,
volume = "118",
number = "16",
pages = "e25629:1--e25629:??",
day = "15",
month = aug,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25629",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:07 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 April 2018",
}
@Article{Cheng:2018:SCE,
author = "Hsiu-Yao Cheng and Cheng-Jung Lin",
title = "Shape and core-excited resonances of thionucleobases",
journal = j-IJQC,
volume = "118",
number = "16",
pages = "e25634:1--e25634:??",
day = "15",
month = aug,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25634",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:07 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 March 2018",
}
@Article{Gall:2018:GBB,
author = "Mari{\'a}n Gall and Luk{\'a}s Bucinsk{\'y} and
Stanislav Komorovsky",
title = "General build up of {$ K_+ $} basis and {$ K_+^2 $}
matrix in the diagonalization approach. {Determination}
of {Kramers} configuration state functions",
journal = j-IJQC,
volume = "118",
number = "16",
pages = "e25638:1--e25638:??",
day = "15",
month = aug,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25638",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:07 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 April 2018",
}
@Article{Kumar:2018:AKS,
author = "Chandan Kumar and Heike Fliegl and Frank Jensen and
Andrew M. Teale and Simen Reine and Thomas
Kj{\ae}rgaard",
title = "Accelerating {Kohn--Sham} response theory using
density fitting and the auxiliary-density-matrix
method",
journal = j-IJQC,
volume = "118",
number = "16",
pages = "e25639:1--e25639:??",
day = "15",
month = aug,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25639",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:07 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "09 May 2018",
}
@Article{Hayami:2018:DER,
author = "Masao Hayami and Junji Seino and Hiromi Nakai",
title = "Derivative of electron repulsion integral using
accompanying coordinate expansion and transferred
recurrence relation method for long contraction and
high angular momentum",
journal = j-IJQC,
volume = "118",
number = "16",
pages = "e25640:1--e25640:??",
day = "15",
month = aug,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25640",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:07 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 April 2018",
}
@Article{Ghigo:2018:MDG,
author = "Giovanni Ghigo and Andrea Maranzana and Glauco
Tonachini",
title = "Mechanistic dichotomy in the gas-phase addition of
{NO$_3$} to polycyclic aromatic hydrocarbons:
Theoretical study",
journal = j-IJQC,
volume = "118",
number = "16",
pages = "e25641:1--e25641:??",
day = "15",
month = aug,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25641",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:07 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 April 2018",
}
@Article{Li:2018:DSR,
author = "Zhenhua Li and Kan Zhang and Weihan Wang and Baowei
Wang and Xinbin Ma",
title = "{DFT} study into the reaction mechanism of {CO}
methanation over pure {MoS$_2$}",
journal = j-IJQC,
volume = "118",
number = "16",
pages = "e25643:1--e25643:??",
day = "15",
month = aug,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25643",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:07 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 April 2018",
}
@Article{Deepa:2018:DPW,
author = "Palanisamy Deepa and B. Vijaya Pandiyan and Ponmalai
Kolandaivel",
title = "Does the presence of water clusters induce the binding
affinity of {CK2} halogen ligands?: a quantum chemical
perspective study",
journal = j-IJQC,
volume = "118",
number = "16",
pages = "e25644:1--e25644:??",
day = "15",
month = aug,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25644",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:07 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "02 May 2018",
}
@Article{Esrafili:2018:SSA,
author = "Mehdi D. Esrafili",
title = "Single {Si} atom supported on defective boron nitride
nanosheet as a promising metal-free catalyst for {N$_2$
O} reduction by {CO} or {SO$_2$} molecule: a
computational study",
journal = j-IJQC,
volume = "118",
number = "16",
pages = "e25646:1--e25646:??",
day = "15",
month = aug,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25646",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:07 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 April 2018",
}
@Article{Zhao:2018:SCF,
author = "Wen-Juan Zhao and Ai-Hua Cao and Jian-Lei Tian and
Li-Hua Gan",
title = "Structural connectivity and formation mechanism of
monometallic cluster fullerenes {YCN@C$_n$} ( n =
68-84)",
journal = j-IJQC,
volume = "118",
number = "16",
pages = "e25647:1--e25647:??",
day = "15",
month = aug,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25647",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:07 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 April 2018",
}
@Article{Pliego:2018:MNF,
author = "Josefredo R. {Pliego, Jr.}",
title = "Mechanism of nucleophilic fluorination promoted by
bis-tert-alcohol-functionalized
crown-$6$-calix[4]arene",
journal = j-IJQC,
volume = "118",
number = "16",
pages = "e25648:1--e25648:??",
day = "15",
month = aug,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25648",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:07 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 April 2018",
}
@Article{Shan:2018:ASC,
author = "Shimin Shan and Shuang Yin and Yi Lian and Haifeng Xu
and Bing Yan",
title = "Accurate spectroscopic constants of the lowest three
electronic states in halonitrenes with multireference
configuration interaction",
journal = j-IJQC,
volume = "118",
number = "16",
pages = "e25649:1--e25649:??",
day = "15",
month = aug,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25649",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:07 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "02 May 2018",
}
@Article{Kalemos:2018:NCB,
author = "Apostolos Kalemos",
title = "The nature of the chemical bond in borazine
{(B$_3$N$_3$H$_6$)}, boroxine {(B$_3$O$_3$H$_3$)},
carborazine {(B$_2$N$_2$C$_2$H$_6$)}, and related
species",
journal = j-IJQC,
volume = "118",
number = "16",
pages = "e25650:1--e25650:??",
day = "15",
month = aug,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25650",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:07 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "04 May 2018",
}
@Article{Saha:2018:BHP,
author = "Bapan Saha and Pradip Kr. Bhattacharyya",
title = "{B-H$_b$ $ \leftarrow $ :$X$ ($X$ = N, O, P, S, F, Cl,
Br)} interactions: a density functional study",
journal = j-IJQC,
volume = "118",
number = "16",
pages = "e25654:1--e25654:??",
day = "15",
month = aug,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25654",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:07 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 May 2018",
}
@Article{Sciortino:2018:APV,
author = "Giuseppe Sciortino and Norbert Lihi and Tam{\'a}s
Czine and Jean-Didier Mar{\'e}chal and Agust{\'\i}
Lled{\'o}s and Eugenio Garribba",
title = "Accurate prediction of vertical electronic transitions
of {Ni(II)} coordination compounds via time dependent
density functional theory",
journal = j-IJQC,
volume = "118",
number = "16",
pages = "e25655:1--e25655:??",
day = "15",
month = aug,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25655",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:07 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 May 2018",
}
@Article{Gao:2018:KEP,
author = "Aihua Gao and Meishan Wang",
title = "The keto $ \to $ enol photoisomerization of
{$N$}-salicilydenemethylfurylamine: Nonadiabatic ab
initio dynamics simulation",
journal = j-IJQC,
volume = "118",
number = "16",
pages = "e25656:1--e25656:??",
day = "15",
month = aug,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25656",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:07 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "07 May 2018",
}
@Article{Xu:2018:QBS,
author = "Tianlv Xu and Lingling Wang and Yang Ping and Tanja
van Mourik and Herbert Fr{\"u}chtl and Steven R. Kirk
and Samantha Jenkins",
title = "Quinone-based switches for candidate building blocks
of molecular junctions with {QTAIM} and the stress
tensor",
journal = j-IJQC,
volume = "118",
number = "16",
pages = "e25676:1--e25676:??",
day = "15",
month = aug,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25676",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:07 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "06 August 2018",
}
@Article{Anonymous:2018:CIVu,
author = "Anonymous",
title = "Cover Image, Volume 118, Issue 17",
journal = j-IJQC,
volume = "118",
number = "17",
pages = "e25804:1--e25804:??",
day = "5",
month = sep,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25804",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:07 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 August 2018",
}
@Article{Anonymous:2018:IIp,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "118",
number = "17",
pages = "e25479:1--e25479:??",
day = "5",
month = sep,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25479",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:07 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 August 2018",
}
@Article{Ha:2018:IQM,
author = "Nguyen Ngoc Ha and Le Minh Cam and Nguyen Thi Thu Ha
and Zhong-Tao Jiang and Mohanad El-Harbawi and
Chun-Yang Yin",
title = "Integrated {QMMM} and {Monte Carlo} methods for
analysis of adsorptive interactions between goethite
cluster, carbon nanotubes, and arsenate",
journal = j-IJQC,
volume = "118",
number = "17",
pages = "e25653:1--e25653:??",
day = "5",
month = sep,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25653",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:07 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "07 May 2018",
}
@Article{Randic:2018:LAA,
author = "Milan Randi{\'c} and Alexandru T. Balaban",
title = "Local aromaticity and aromatic sextet theory beyond
{Clar}",
journal = j-IJQC,
volume = "118",
number = "17",
pages = "e25657:1--e25657:??",
day = "5",
month = sep,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25657",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:07 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 May 2018",
}
@Article{Chaquin:2018:BAC,
author = "Patrick Chaquin and Franck Fuster and Fran{\c{c}}ois
Volatron",
title = "{Bonding\slash} antibonding character of ``lone pair''
molecular orbitals from their energy derivatives;
consequences for experimental data",
journal = j-IJQC,
volume = "118",
number = "17",
pages = "e25658:1--e25658:??",
day = "5",
month = sep,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25658",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:07 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "07 May 2018",
}
@Article{Furtula:2018:CAS,
author = "Boris Furtula and Kinkar Ch. Das and Ivan Gutman",
title = "Comparative analysis of symmetric division deg index
as potentially useful molecular descriptor",
journal = j-IJQC,
volume = "118",
number = "17",
pages = "e25659:1--e25659:??",
day = "5",
month = sep,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25659",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:07 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 May 2018",
}
@Article{Xu:2018:TBB,
author = "Hui-Li Xu and Jian-Bo Cheng and Hai-Bei Li and Xin
Yang and Qing-Zhong Li",
title = "Tetrel bonds between {PhSiF$_3$ \slash Ph$T$H$_3$}
{($T$ = Si, Ge, Sn)} and {H$_3 $$Z$ O} {($Z$ = N, P, A
s)} : a pentacoordinate silicon ({I V}) complex",
journal = j-IJQC,
volume = "118",
number = "17",
pages = "e25660:1--e25660:??",
day = "5",
month = sep,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25660",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:07 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "03 August 2018",
}
@Article{Teixeira:2018:ERC,
author = "Filipe Teixeira and Andr{\'e} Melo and M. Nat{\'a}lia
D. S. Cordeiro",
title = "Exploring rare chemical phenomena using fractional
nuclear charges: the cis- effect in {N$_2$ F$_2$}",
journal = j-IJQC,
volume = "118",
number = "17",
pages = "e25662:1--e25662:??",
day = "5",
month = sep,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25662",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:07 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 May 2018",
}
@Article{Mondragon-Solorzano:2018:SUV,
author = "Gustavo Mondrag{\'o}n-Sol{\'o}rzano and Joaqu{\'\i}n
Barroso-Flores",
title = "Spectroscopical {UV--Vis} implications of an
intramolecular $ \eta^2$-{Mg} coordination in
bacteriochlorophyll-a from the {Fenna--Matthews=-Olson}
complex",
journal = j-IJQC,
volume = "118",
number = "17",
pages = "e25663:1--e25663:??",
day = "5",
month = sep,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25663",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:07 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 May 2018",
}
@Article{Cortes-Arriagada:2018:ILP,
author = "Diego Cort{\'e}s-Arriagada and Paulina Dreyse and
Felipe Salas and Iv{\'a}n Gonz{\'a}lez",
title = "Insights into the luminescent properties of anionic
cyclometalated {iridium(III)} complexes with ligands
derived from natural products",
journal = j-IJQC,
volume = "118",
number = "17",
pages = "e25664:1--e25664:??",
day = "5",
month = sep,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25664",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:07 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 May 2018",
}
@Article{Choluj:2018:BDM,
author = "Marta Choluj and Justyna Kozlowska and Wojciech
Bartkowiak",
title = "Benchmarking {DFT} methods on linear and nonlinear
electric properties of spatially confined molecules",
journal = j-IJQC,
volume = "118",
number = "17",
pages = "e25666:1--e25666:??",
day = "5",
month = sep,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25666",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:07 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 May 2018",
}
@Article{Naskar:2018:ESB,
author = "Pulak Naskar and Srijeeta Talukder and Pinaki
Chaudhury and Subhasree Ghosh",
title = "The effect of stochastic barrier fluctuation on
semiclassical transmission probability and {Shannon}
entropy of a symmetric double well potential",
journal = j-IJQC,
volume = "118",
number = "17",
pages = "e25667:1--e25667:??",
day = "5",
month = sep,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25667",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:07 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 August 2018",
}
@Article{Bolivar:2018:FMT,
author = "Juan Carlos Bol{\'\i}var and Nicolas A. Cordero and
{\'A}gnes Nagy and Elvira Romera",
title = "Fidelity as a marker of topological phase transitions
in {2D Dirac} materials",
journal = j-IJQC,
volume = "118",
number = "17",
pages = "e25674:1--e25674:??",
day = "5",
month = sep,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25674",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:07 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 August 2018",
}
@Article{Mitikiri:2018:MLT,
author = "Praveen Mitikiri and Gourhari Jana and Shamik Sural
and Pratim K. Chattaraj",
title = "A machine learning technique toward generating minimum
energy structures of small boron clusters",
journal = j-IJQC,
volume = "118",
number = "17",
pages = "e25672:1--e25672:??",
day = "5",
month = sep,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25672",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:07 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 August 2018",
}
@Article{Anonymous:2018:CIVv,
author = "Anonymous",
title = "Cover Image, Volume 118, Issue 18",
journal = j-IJQC,
volume = "118",
number = "18",
pages = "e25805:1--e25805:??",
day = "15",
month = sep,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25805",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:08 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 September 2018",
}
@Article{Anonymous:2018:CIVw,
author = "Anonymous",
title = "Cover Image, Volume 118, Issue 18",
journal = j-IJQC,
volume = "118",
number = "18",
pages = "e25810:1--e25810:??",
day = "15",
month = sep,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25810",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:08 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 September 2018",
}
@Article{Anonymous:2018:IIq,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "118",
number = "18",
pages = "e25480:1--e25480:??",
day = "15",
month = sep,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25480",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:08 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 September 2018",
}
@Article{Bian:2018:NDR,
author = "Jiang-yu Bian and Yang Zhang and Ying-fei Chang",
title = "The negative differential resistance mechanism of a
molecular device based on double-cage fluorinated
fullerene {C$_{20}$ F$_{18}$ (NH)$_2$ C$_{20}$
F$_{18}$}: a theoretical study",
journal = j-IJQC,
volume = "118",
number = "18",
pages = "e25630:1--e25630:??",
day = "15",
month = sep,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25630",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:08 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 March 2018",
}
@Article{Ariyarathna:2018:DBV,
author = "Isuru R. Ariyarathna and Evangelos Miliordos",
title = "Dative bonds versus electron solvation in
tri-coordinated beryllium complexes: {Be(C$X$)$_3$ [$X$
= O, S, Se, Te, Po]} and {Be(PH$_3$)$_3$} versus
{Be(NH$_3$)$_3$}",
journal = j-IJQC,
volume = "118",
number = "18",
pages = "e25673:1--e25673:??",
day = "15",
month = sep,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25673",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:08 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 August 2018",
}
@Article{Yamabe:2018:TRC,
author = "Shinichi Yamabe and Shoko Yamazaki",
title = "The tautomerization and ring closure in the {Claisen}
rearrangement: a {DFT} study",
journal = j-IJQC,
volume = "118",
number = "18",
pages = "e25677:1--e25677:??",
day = "15",
month = sep,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25677",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:08 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 August 2018",
}
@Article{Sinha:2018:TSP,
author = "Nidhi Sinha and Suvam Singh and Bobby Antony",
title = "Theoretical study of positron scattering by group 14
tetra hydrides: a quantum mechanical approach",
journal = j-IJQC,
volume = "118",
number = "18",
pages = "e25679:1--e25679:??",
day = "15",
month = sep,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25679",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:08 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 August 2018",
}
@Article{Mejrissi:2018:CTI,
author = "Leila Mejrissi and H{\'e}la Habli and Brahim Oujia and
Florent Xavier Gad{\'e}a",
title = "Charge transfer ionic character illustration for
strontium hydride ion through a diabatic
investigation",
journal = j-IJQC,
volume = "118",
number = "18",
pages = "e25680:1--e25680:??",
day = "15",
month = sep,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25680",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:08 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "08 August 2018",
}
@Article{Meng:2018:EOP,
author = "Qiangqiang Meng and Lele Fan and Lei Zhu and Ning Xu
and Qinfang Zhang",
title = "Electronic and optical properties of {$ \alpha
$-MoO$_3$ \slash TiO$_2$} heterostructures: a {DFT}
study",
journal = j-IJQC,
volume = "118",
number = "18",
pages = "e25681:1--e25681:??",
day = "15",
month = sep,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25681",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:08 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "31 July 2018",
}
@Article{Zhang:2018:IDE,
author = "Fengying Zhang and Qi Luo and Xiufang Song and Xinyu
Song and Yuxiang Bu",
title = "Intriguing diaza effects on magnetic coupling
characteristics in diaza-benzo[ k ]tetraphene-bridged
nitroxide diradicals",
journal = j-IJQC,
volume = "118",
number = "18",
pages = "e25693:1--e25693:??",
day = "15",
month = sep,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25693",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:08 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 August 2018",
}
@Article{Asher:2018:AVO,
author = "James R. Asher",
title = "An animated visualization of orbital angular momentum
and spin-orbit coupling",
journal = j-IJQC,
volume = "118",
number = "18",
pages = "e25683:1--e25683:??",
day = "15",
month = sep,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25683",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:08 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 August 2018",
}
@Article{Zhang:2018:NGP,
author = "Yong Zhang and Jiemin Wang and Wentao Li",
title = "New global potential energy surface of the {MgH$_2$}
system and dynamics studies of the reaction {H + MgH
$\to$ Mg + H$_2$}",
journal = j-IJQC,
volume = "118",
number = "18",
pages = "e25687:1--e25687:??",
day = "15",
month = sep,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25687",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:08 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 August 2018",
}
@Article{Vitkovskaya:2018:TCH,
author = "Nadezhda M. Vitkovskaya and Vladimir B. Orel and
Vladimir B. Kobychev and Elena Yu. Schmidt and Boris A.
Trofimov",
title = "Two classes of
heterocycles-6,8-dioxabicyclo[3.2.1]octanes and
cyclopentenols from the same reagents: a
quantum-chemical comparison of mechanism",
journal = j-IJQC,
volume = "118",
number = "18",
pages = "e25689:1--e25689:??",
day = "15",
month = sep,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25689",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:08 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 August 2018",
}
@Article{Ye:2018:CTD,
author = "Chuanxiang Ye and Bin Wang and Can Ren and Teng Zhang
and Yang Gao and Junmin Zhang and Tingchao He",
title = "Chiral thiophene derivatives with optimal two-photon
absorption in near-infrared window {I} and {II}",
journal = j-IJQC,
volume = "118",
number = "18",
pages = "e25690:1--e25690:??",
day = "15",
month = sep,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25690",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:08 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 August 2018",
}
@Article{Brovarets:2018:UWR,
author = "Ol'ha O. Brovarets' and Kostiantyn S. Tsiupa and
Dmytro M. Hovorun",
title = "Unexpected {{A$ \cdot $T(WC){$<$}-{$>$}A$ \cdot
$T(rWC)\slash} {A$ \cdot $T(rH)}} and {{A$ \cdot
$T(H){$<$}-{$>$}A$ \cdot $T(rH)\slash} {A$ \cdot
$T(rWC)}} conformational transitions between the
classical {{A$ \cdot $T} DNA} base pairs: a {QM\slash
QTAIM} comprehensive study",
journal = j-IJQC,
volume = "118",
number = "18",
pages = "e25674:1--e25674:??",
day = "15",
month = sep,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25692",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:08 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 August 2018",
}
@Article{Anonymous:2018:CIVx,
author = "Anonymous",
title = "Cover Image, Volume 118, Issue 19",
journal = j-IJQC,
volume = "118",
number = "19",
pages = "e25815:1--e25815:??",
day = "05",
month = oct,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25815",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:08 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 September 2018",
}
@Article{Anonymous:2018:IIr,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "118",
number = "19",
pages = "e25481:1--e25481:??",
day = "05",
month = oct,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25481",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:08 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 September 2018",
}
@Article{Szczepanik:2018:SAP,
author = "Dariusz W. Szczepanik",
title = "A simple alternative to the pseudo-$ \pi $ method",
journal = j-IJQC,
volume = "118",
number = "19",
pages = "e25696:1--e25696:??",
day = "05",
month = oct,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25696",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:08 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "31 July 2018",
}
@Article{Munoz-Castro:2018:FHR,
author = "Alvaro Mu{\~n}oz-Castro",
title = "Fulfilling the {$ 2 (N + 1)^2 $} {Hirsch} rule in
smaller hollow fullerenes. {Evaluation} of long-range
magnetic behavior and {NMR} patterns of {C$_{28}$},
{C$_{28}^{4-}$}, {C$_{24}$ N$_4$}, and
{C$_{28}$H$_4$}",
journal = j-IJQC,
volume = "118",
number = "19",
pages = "e25645:1--e25645:??",
day = "05",
month = oct,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25645",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:08 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 April 2018",
}
@Article{Dong:2018:DFT,
author = "Shaonan Dong and Wenjing Shi and Jing Zhang and
Shuping Bi",
title = "Density functional theory studies on the external
{OH$^-$}-induced barrierless proton dissociation
mechanism for the forced hydrolysis reaction of
{Al$^{3+}$} (aq)",
journal = j-IJQC,
volume = "118",
number = "19",
pages = "e25682:1--e25682:??",
day = "05",
month = oct,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25682",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:08 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 September 2018",
}
@Article{Rahman:2018:SNS,
author = "Faiz Ur Rahman and Rundong Zhao and Yanoar Pribadi
Sarwono and Rui-Qin Zhang",
title = "A scheme of numerical solution for three-dimensional
isoelectronic series of hydrogen atom using
one-dimensional basis functions",
journal = j-IJQC,
volume = "118",
number = "19",
pages = "e25694:1--e25694:??",
day = "05",
month = oct,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25694",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:08 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "03 September 2018",
}
@Article{Surducan:2018:HFI,
author = "Mihai Surducan and Adrian M. V. Br{\^a}nzanic and Radu
Silaghi-Dumitrescu",
title = "{Heme} {Fe\singlebond SO$^{2-}$} intermediates in
sulfite reduction: Contrasts with {Fe\singlebond
OO$^{2-}$} species from oxygen-oxygen bond activating
systems",
journal = j-IJQC,
volume = "118",
number = "19",
pages = "e25697:1--e25697:??",
day = "05",
month = oct,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25697",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:08 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 September 2018",
}
@Article{Huang:2018:VBR,
author = "Wei Jie Huang and Alireza Azizi and Tianlv Xu and
Steven R. Kirk and Samantha Jenkins",
title = "A vector-based representation of the chemical bond for
the normal modes of benzene",
journal = j-IJQC,
volume = "118",
number = "19",
pages = "e25698:1--e25698:??",
day = "05",
month = oct,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25698",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:08 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 August 2018",
}
@Article{Cortes-Arriagada:2018:EAC,
author = "Diego Cort{\'e}s-Arriagada and Daniela E. Ortega",
title = "Effects on the aromatic character of {{DNA\slash} RNA}
nucleobases due to its adsorption onto graphene",
journal = j-IJQC,
volume = "118",
number = "19",
pages = "e25699:1--e25699:??",
day = "05",
month = oct,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25699",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:08 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 August 2018",
}
@Article{Bhandari:2018:RDS,
author = "Aashka S. Bhandari and Walid M. I. Hassan and Nessreen
Al-Hashimi and Mohamed F. Shibl and Sunil R. Patil and
Amit Verma",
title = "Role of doping and sheet size in tailoring
optoelectronic properties of germanene: a {TDDFT}
study",
journal = j-IJQC,
volume = "118",
number = "19",
pages = "e25700:1--e25700:??",
day = "05",
month = oct,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25700",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:08 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 September 2018",
}
@Article{Dhillon:2018:CPS,
author = "Shamneet Dhillon and Allan L. L. East",
title = "Challenges in predicting {$ \Delta_{rxn} $G} in
solution: Hydronium, hydroxide, and water
autoionization",
journal = j-IJQC,
volume = "118",
number = "19",
pages = "e25703:1--e25703:??",
day = "05",
month = oct,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25703",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:08 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 August 2018",
}
@Article{Wang:2018:PJT,
author = "Ya Wang and Yang Liu and Xiaonan Zheng",
title = "Pseudo {Jahn--Teller} origin tracking for symmetry
breaking in halogenabenzene: How can a bird fly?",
journal = j-IJQC,
volume = "118",
number = "19",
pages = "e25704:1--e25704:??",
day = "05",
month = oct,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25704",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:08 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "04 September 2018",
}
@Article{Anonymous:2018:CIVy,
author = "Anonymous",
title = "Cover Image, Volume 118, Issue 20",
journal = j-IJQC,
volume = "118",
number = "20",
pages = "e25828:1--e25828:??",
day = "15",
month = oct,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25828",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:09 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 October 2018",
}
@Article{Anonymous:2018:IIs,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "118",
number = "20",
pages = "e25482:1--e25482:??",
day = "15",
month = oct,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25482",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:09 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 October 2018",
}
@Article{Ramos-Berdullas:2018:TCT,
author = "Nicol{\'a}s Ramos-Berdullas and Sara Gil-Guerrero and
Marcos Mandado",
title = "Transmission channels in the time--energy uncertainty
relation approach to molecular conductance: Symmetry
rules for the electron transport in molecules",
journal = j-IJQC,
volume = "118",
number = "20",
pages = "e25651:1--e25651:??",
day = "15",
month = oct,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25651",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:09 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "07 May 2018",
}
@Article{Oller:2018:GLR,
author = "Javier Oller and Patricia P{\'e}rez and Paul W. Ayers
and Esteban V{\"o}hringer-Martinez",
title = "Global and local reactivity descriptors based on
quadratic and linear energy models for $ \alpha $, $
\beta $-unsaturated organic compounds",
journal = j-IJQC,
volume = "118",
number = "20",
pages = "e25706:1--e25706:??",
day = "15",
month = oct,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25706",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:09 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "03 October 2018",
}
@Article{Azizi:2018:VBR,
author = "Alireza Azizi and Roya Momen and Alejandro
Morales-Bayuelo and Tianlv Xu and Steven R. Kirk and
Samantha Jenkins",
title = "A vector-based representation of the chemical bond for
predicting competitive and noncompetitive
torquoselectivity of thermal ring-opening reactions",
journal = j-IJQC,
volume = "118",
number = "20",
pages = "e25707:1--e25707:??",
day = "15",
month = oct,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25707",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:09 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 September 2018",
}
@Article{Ghosal:2018:DFE,
author = "Abhisek Ghosal and Tanmay Mandal and Amlan K. Roy",
title = "Density functional electric response properties of
molecules in {Cartesian} grid",
journal = j-IJQC,
volume = "118",
number = "20",
pages = "e25708:1--e25708:??",
day = "15",
month = oct,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25708",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:09 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "06 October 2018",
}
@Article{Xia:2018:QMS,
author = "Xiuli Xia and Yuanzhi Shao",
title = "Quantum mechanical studies of full-shell noble metal
nanoclusters in water",
journal = j-IJQC,
volume = "118",
number = "20",
pages = "e25709:1--e25709:??",
day = "15",
month = oct,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25709",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:09 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "04 September 2018",
}
@Article{Jakowski:2018:TAN,
author = "Jacek Jakowski and Jingsong Huang and Bobby G. Sumpter
and Sophya Garashchuk",
title = "Theoretical assessment of the nuclear quantum effects
on polymer crystallinity via perturbation theory and
dynamics",
journal = j-IJQC,
volume = "118",
number = "20",
pages = "e25712:1--e25712:??",
day = "15",
month = oct,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25712",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:09 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 September 2018",
}
@Article{deSantiago:2018:QCE,
author = "Francisco de Santiago and {\'A}lvaro Miranda and
Alejandro Trejo and Fernando Salazar and Eliel Carvajal
and Miguel Cruz-Irisson and Luis A. P{\'e}rez",
title = "Quantum confinement effects on the harmful-gas-sensing
properties of silicon nanowires",
journal = j-IJQC,
volume = "118",
number = "20",
pages = "e25713:1--e25713:??",
day = "15",
month = oct,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25713",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:09 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 August 2018",
}
@Article{Hernandez-Hernandez:2018:TEE,
author = "Luis Alberto Hern{\'a}ndez-Hern{\'a}ndez and Ruiqin Yi
and Henderson James {Cleaves II} and Miguel
Fuentes-Cabrera and Bobby G. Sumpter and Arturo
Hern{\'a}ndez-Hern{\'a}ndez and Eduardo Rangel and
Emmanuel Vallejo",
title = "Theoretical and experimental evidence of
conformational transformation in stereoisomers of
nucleoside analogues",
journal = j-IJQC,
volume = "118",
number = "20",
pages = "e25714:1--e25714:??",
day = "15",
month = oct,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25714",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:09 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "02 September 2018",
}
@Article{Hizhnyi:2018:ROC,
author = "Yuriy Hizhnyi and Sergii Nedilko and Viktor Borysiuk
and Andrii Shyichuk",
title = "Removal of oxoanions of {$ M^{VI} $} {($ M^{VI} $ =
Cr, Mo, W)} metals by carbon nanostructures: Insights
into mechanisms from {DFT} calculations",
journal = j-IJQC,
volume = "118",
number = "20",
pages = "e25715:1--e25715:??",
day = "15",
month = oct,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25715",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:09 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "04 September 2018",
}
@Article{Frank:2018:TDM,
author = "Irmgard Frank and Peter Kraus",
title = "The tardy dance of molecular orbitals",
journal = j-IJQC,
volume = "118",
number = "20",
pages = "e25718:1--e25718:??",
day = "15",
month = oct,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25718",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:09 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "04 September 2018",
}
@Article{Anonymous:2018:CIVz,
author = "Anonymous",
title = "Cover Image, Volume 118, Issue 21",
journal = j-IJQC,
volume = "118",
number = "21",
pages = "e25829:1--e25829:??",
day = "5",
month = nov,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25829",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:09 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 October 2018",
}
@Article{Anonymous:2018:IIt,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "118",
number = "21",
pages = "e25483:1--e25483:??",
day = "5",
month = nov,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25483",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:09 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 October 2018",
}
@Article{Yang:2018:CEP,
author = "Yun-Fang Yang and Yuanbin She",
title = "Computational exploration of {Pd}-catalyzed {C-H} bond
activation reactions",
journal = j-IJQC,
volume = "118",
number = "21",
pages = "e25723:1--e25723:??",
day = "5",
month = nov,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25723",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:09 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 September 2018",
}
@Article{Oliveira:2018:LCH,
author = "Igor M. Oliveira and Marcos A. Castro and Salviano A.
Le{\~a}o and Tertius L. Fonseca and Renato B. Pontes",
title = "Li$_4$ {C$_4$ H$_2$ N$_2$}: a molecule with large
hyperpolarizabilities and electride characteristic",
journal = j-IJQC,
volume = "118",
number = "21",
pages = "e25661:1--e25661:??",
day = "5",
month = nov,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25661",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:09 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 August 2018",
}
@Article{Pinheiro:2018:MZO,
author = "Pedro de Sena Murteira Pinheiro and Daniel Alencar
Rodrigues and Carlos Mauricio R. Sant'Anna and Carlos
Alberto Manssour Fraga",
title = "Modeling zinc-oxygen coordination in histone
deacetylase: a comparison of semiempirical methods
performance",
journal = j-IJQC,
volume = "118",
number = "21",
pages = "e25720:1--e25720:??",
day = "5",
month = nov,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25720",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:09 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "04 September 2018",
}
@Article{Breuza:2018:MSZ,
author = "Emanuele Breuza and Giuseppe Antinucci and Peter H. M.
Budzelaar and Vincenzo Busico and Andrea Correa and
Christian Ehm",
title = "{MgCl$_2$}-supported {Ziegler--Natta} catalysts: a
{DFT-D} `flexible-cluster' approach. {TiCl$_4$} and
probe donor adducts",
journal = j-IJQC,
volume = "118",
number = "21",
pages = "e25721:1--e25721:??",
day = "5",
month = nov,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25721",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:09 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "04 September 2018",
}
@Article{Jorgensen:2018:GCV,
author = "Flemming J{\o}rgensen",
title = "Geometry of the canonical {Van Vleck} transformation
part {II}: Further developments and numerical
treatment",
journal = j-IJQC,
volume = "118",
number = "21",
pages = "e25724:1--e25724:??",
day = "5",
month = nov,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25724",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:09 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 October 2018",
}
@Article{Mukherjee:2018:FIC,
author = "Neetik Mukherjee and Amlan K. Roy",
title = "{Fisher} information in confined isotropic harmonic
oscillator",
journal = j-IJQC,
volume = "118",
number = "21",
pages = "e25727:1--e25727:??",
day = "5",
month = nov,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25727",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:09 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "09 October 2018",
}
@Article{Sikorska:2018:MFS,
author = "Celina Sikorska",
title = "Mg$_3$ {F$_7$}: a superhalogen with potential for new
nanomaterials design",
journal = j-IJQC,
volume = "118",
number = "21",
pages = "e25728:1--e25728:??",
day = "5",
month = nov,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25728",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:09 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "04 September 2018",
}
@Article{Li:2018:MSP,
author = "Yan Li and Wenwen Fu and Ruixue Tian and Changhai
Liang",
title = "Mechanisms and stereoselectivities of
phosphine-catalyzed $ (3 + 3) $ cycloaddition reaction
between azomethine imine and ynone: a computational
study",
journal = j-IJQC,
volume = "118",
number = "21",
pages = "e25729:1--e25729:??",
day = "5",
month = nov,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25729",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:09 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "04 September 2018",
}
@Article{Valadbeigi:2018:SPO,
author = "Younes Valadbeigi and Robert Vianello",
title = "Superacidity of {\singlebond P(OH)$_3$} and
{\singlebond SO(OH)$_2$} derivatives of cyclopentadiene
and vinylcyclopentadiene in the gas phase: a
computational {DFT} analysis",
journal = j-IJQC,
volume = "118",
number = "21",
pages = "e25754:1--e25754:??",
day = "5",
month = nov,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25754",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:09 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "04 September 2018",
}
@Article{Ugandi:2018:UBS,
author = "Mihkel Ugandi and Ignacio Fdez. Galv{\'a}n and
Per-Olof Widmark and Roland Lindh",
title = "Uncontracted basis sets for ab initio calculations of
muonic atoms and molecules",
journal = j-IJQC,
volume = "118",
number = "21",
pages = "e25755:1--e25755:??",
day = "5",
month = nov,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25755",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:09 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "04 September 2018",
}
@Article{Anonymous:2018:CIVaa,
author = "Anonymous",
title = "Cover Image, Volume 118, Issue 22",
journal = j-IJQC,
volume = "118",
number = "22",
pages = "e25830:1--e25830:??",
day = "15",
month = nov,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25830",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:09 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 October 2018",
}
@Article{Anonymous:2018:IIu,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "118",
number = "22",
pages = "e25484:1--e25484:??",
day = "15",
month = nov,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25484",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:09 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 October 2018",
}
@Article{Xu:2018:HRS,
author = "Jing Xu and Xiyue Cheng and Shuiquan Deng",
title = "The high reactive site and the unusually short
{Sc\singlebond C} bond of the scandium
phosphinoalkylidene complex, an explanation from
first-principles calculation",
journal = j-IJQC,
volume = "118",
number = "22",
pages = "e25691:1--e25691:??",
day = "15",
month = nov,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25691",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:09 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "06 August 2018",
}
@Article{Wang:2018:CSI,
author = "Chong Wang and Chen Guo",
title = "Computational study on the interaction of nucleobases
with boron-rich boron nitride nanotubes",
journal = j-IJQC,
volume = "118",
number = "22",
pages = "e25757:1--e25757:??",
day = "15",
month = nov,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25757",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:09 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 July 2018",
}
@Article{Goli:2018:HIN,
author = "Mohammad Goli and Seifollah Jalili",
title = "How intrinsic nuclear nonadiabaticity affects
molecular structure, electronic density, and
conformational stability: Insights from the
multicomponent {DFT} calculations of {Mu\slash H}
isotopologues",
journal = j-IJQC,
volume = "118",
number = "22",
pages = "e25758:1--e25758:??",
day = "15",
month = nov,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25758",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:09 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 July 2018",
}
@Article{Aysin:2018:ASC,
author = "Rinat R. Aysin and Larissa A. Leites and Sergey S.
Bukalov",
title = "Aromaticity of some carbenes and their heavier analogs
in light of gauge-including magnetically induced
current approach as a new magnetic criterium",
journal = j-IJQC,
volume = "118",
number = "22",
pages = "e25759:1--e25759:??",
day = "15",
month = nov,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25759",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:09 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 July 2018",
}
@Article{Hanson-Heine:2018:UCP,
author = "Magnus W. D. Hanson-Heine",
title = "Uncontracted core {Pople} basis sets in vibrational
frequency calculations",
journal = j-IJQC,
volume = "118",
number = "22",
pages = "e25761:1--e25761:??",
day = "15",
month = nov,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25761",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:09 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "01 October 2018",
}
@Article{Radu:2018:BPT,
author = "Luana-Flavia Radu and Amr A. A. Attia and Alexandru
Lupan and R. Bruce King",
title = "Binuclear pentalene titanium carbonyls: Comparison
with related cyclopentadienyltitanium carbonyls",
journal = j-IJQC,
volume = "118",
number = "22",
pages = "e25762:1--e25762:??",
day = "15",
month = nov,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25762",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:09 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 July 2018",
}
@Article{Wu:2018:HMC,
author = "Hua Wu and Hui Wang and Zihan Guo and Junqing Wen",
title = "Hydrogen migration in {Coulomb} explosion of
cyclohexane to {C$_2$ H$_4^+$} and {C$_4$ H$_8^+$}:
Theoretical and experimental studies",
journal = j-IJQC,
volume = "118",
number = "22",
pages = "e25764:1--e25764:??",
day = "15",
month = nov,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25764",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:09 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 July 2018",
}
@Article{Xing:2018:TSS,
author = "Minmin Xing and Ling Guo and Zijun Hao",
title = "Theoretical study of the single noble metal stabilized
on metal oxide clusters catalyze the water-gas shift
reaction",
journal = j-IJQC,
volume = "118",
number = "22",
pages = "e25767:1--e25767:??",
day = "15",
month = nov,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25767",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:09 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 July 2018",
}
@Article{Huang:2018:NGQ,
author = "Wei Jie Huang and Roya Momen and Alireza Azizi and
Tianlv Xu and Steven R. Kirk and Michael Filatov and
Samantha Jenkins",
title = "Next-generation quantum theory of atoms in molecules
for the ground and excited states of fulvene",
journal = j-IJQC,
volume = "118",
number = "22",
pages = "e25768:1--e25768:??",
day = "15",
month = nov,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25768",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:09 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 July 2018",
}
@Article{Baseggio:2018:TDD,
author = "Oscar Baseggio and Martina {De Vetta} and Giovanna
Fronzoni and Daniele Toffoli and Mauro Stener and Luca
Sementa and Alessandro Fortunelli",
title = "Time-dependent density-functional study of the
photoabsorption spectrum of {Au$_25$
(SC$_2$H$_4$C$_6$H$_5$)$_18$} anion: Validation of the
computational protocol",
journal = j-IJQC,
volume = "118",
number = "22",
pages = "e25769:1--e25769:??",
day = "15",
month = nov,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25769",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:09 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 July 2018",
}
@Article{Anonymous:2018:CIVab,
author = "Anonymous",
title = "Cover Image, Volume 118, Issue 23",
journal = j-IJQC,
volume = "118",
number = "23",
pages = "e25832:1--e25832:??",
day = "5",
month = dec,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25832",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:10 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 November 2018",
}
@Article{Anonymous:2018:IIv,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "118",
number = "23",
pages = "e25485:1--e25485:??",
day = "5",
month = dec,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25485",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:10 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 November 2018",
}
@Article{Witwicki:2018:DFT,
author = "Maciej Witwicki",
title = "Density functional theory and ab initio studies on
hyperfine coupling constants of phosphinyl radicals",
journal = j-IJQC,
volume = "118",
number = "23",
pages = "e25779:1--e25779:??",
day = "5",
month = dec,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25779",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:10 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 October 2018",
}
@Article{Alipour:2018:ITA,
author = "Mojtaba Alipour and Zeinab Badooei",
title = "Information theoretic approach provides a reliable
description for kinetic component of correlation energy
density functional",
journal = j-IJQC,
volume = "118",
number = "23",
pages = "e25791:1--e25791:??",
day = "5",
month = dec,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25791",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:10 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 September 2018",
}
@Article{Zaitsevskii:2018:PEE,
author = "Andr{\'e}i Zaitsevskii and Ephraim Eliav",
title = "{Pad{\'e}} extrapolated effective {Hamiltonians} in
the {Fock} space relativistic coupled cluster method",
journal = j-IJQC,
volume = "118",
number = "23",
pages = "e25772:1--e25772:??",
day = "5",
month = dec,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25772",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:10 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "08 October 2018",
}
@Article{DeSouza:2018:DSM,
author = "Leonardo A. {De Souza} and Malucia M. Soeiro and
Wagner B. {De Almeida}",
title = "A {DFT} study of molecular structure and$^1$ {H NMR},
{IR}, and {UV-Vis} spectrum of {Zn(II)-kaempferol}
complexes: a metal-flavonoid complex showing enhanced
anticancer activity",
journal = j-IJQC,
volume = "118",
number = "23",
pages = "e25773:1--e25773:??",
day = "5",
month = dec,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25773",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:10 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "04 September 2018",
}
@Article{Chen:2018:SSO,
author = "Chang-Yuan Chen and Yuan You and Fa-Lin Lu and
Dong-Sheng Sun and Shi-Hai Dong",
title = "Study of spin-orbit interaction for the {Makarov}
potential",
journal = j-IJQC,
volume = "118",
number = "23",
pages = "e25774:1--e25774:??",
day = "5",
month = dec,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25774",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:10 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "01 October 2018",
}
@Article{Quapp:2018:TTM,
author = "Wolfgang Quapp and Josep Maria Bofill and Jordi
Ribas-Ari{\~n}o",
title = "Toward a theory of mechanochemistry: Simple models
from the very beginnings",
journal = j-IJQC,
volume = "118",
number = "23",
pages = "e25775:1--e25775:??",
day = "5",
month = dec,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25775",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:10 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "03 October 2018",
}
@Article{Morales-Bayuelo:2018:ATS,
author = "Alejandro Morales-Bayuelo and Jes{\'u}s
S{\'a}nchez-M{\'a}rquez and Gourhari Jana and Pratim
Kumar Chattaraj",
title = "Analyzing torquoselectivity in a series of unusual
ring-opening reactions through bond reactivity indices
and the adaptive natural density partitioning method",
journal = j-IJQC,
volume = "118",
number = "23",
pages = "e25778:1--e25778:??",
day = "5",
month = dec,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25778",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:10 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "01 September 2018",
}
@Article{Zhou:2018:WLE,
author = "Panwang Zhou",
title = "Why the lowest electronic excitations of rhodamines
are overestimated by time-dependent density functional
theory",
journal = j-IJQC,
volume = "118",
number = "23",
pages = "e25780:1--e25780:??",
day = "5",
month = dec,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25780",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:10 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "02 September 2018",
}
@Article{Anonymous:2018:CIVac,
author = "Anonymous",
title = "Cover Image, Volume 118, Issue 24",
journal = j-IJQC,
volume = "118",
number = "24",
pages = "e25833:1--e25833:??",
day = "15",
month = dec,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25833",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:10 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 November 2018",
}
@Article{Anonymous:2018:IIw,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "118",
number = "24",
pages = "e25486:1--e25486:??",
day = "15",
month = dec,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25486",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:10 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 November 2018",
}
@Article{Garzon-Ramirez:2018:BSD,
author = "Antonio J. Garz{\'o}n-Ram{\'\i}rez and Jos{\'e} G.
L{\'o}pez and Carlos A. Arango",
title = "Bond selective dissociation of the {BrHBr} transition
state complex using linear chirp laser pulses",
journal = j-IJQC,
volume = "118",
number = "24",
pages = "e25784:1--e25784:??",
day = "15",
month = dec,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25784",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:10 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "08 October 2018",
}
@Article{Mierzwa:2018:ESM,
author = "Grzegorz Mierzwa and Agnieszka J. Gordon and Slawomir
Berski",
title = "The electronic structure of molecules with the
{B\singlebond F} and {B\singlebond Cl} bond in light of
the topological analysis of electron localization
function: Possibility of multiple bonds?",
journal = j-IJQC,
volume = "118",
number = "24",
pages = "e25781:1--e25781:??",
day = "15",
month = dec,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25781",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:10 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "06 September 2018",
}
@Article{Pan:2018:RWK,
author = "Jie Pan and Fei Wang and Yi-Qi Pan and Yu-Zhong Xie
and Guang-Yan Sun and Guang-De Jin",
title = "The reason why a kind of diketopyrrolopyrrole-analogue
can act as acceptors: Theoretical study and
characterization",
journal = j-IJQC,
volume = "118",
number = "24",
pages = "e25782:1--e25782:??",
day = "15",
month = dec,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25782",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:10 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "04 September 2018",
}
@Article{Goss:2018:CDA,
author = "Jordan Goss and Tim Wilson and Amanda Morgenstern and
Mark Eberhart",
title = "Charge density analysis attending bond torsion: a bond
bundle case study",
journal = j-IJQC,
volume = "118",
number = "24",
pages = "e25783:1--e25783:??",
day = "15",
month = dec,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25783",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:10 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "06 September 2018",
}
@Article{Bhusal:2018:ESC,
author = "Shusil Bhusal and Tunna Baruah and Yoh Yamamoto and
Rajendra R. Zope",
title = "Electronic structure calculation of vanadium-and
scandium-based endohedral fullerenes
{VSc$_2$N@C$_{2n}$} ($ 2 n$ = 70, 76, 78, 80)",
journal = j-IJQC,
volume = "118",
number = "24",
pages = "e25785:1--e25785:??",
day = "15",
month = dec,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25785",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:10 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 September 2018",
}
@Article{He:2018:PPA,
author = "Ying He and Huali Zhao and Wenji Wang",
title = "Photodissociation of phenol in the adiabatic
representation: Tunneling, motions of phenyl ring, and
kinetic isotope effects",
journal = j-IJQC,
volume = "118",
number = "24",
pages = "e25786:1--e25786:??",
day = "15",
month = dec,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25786",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:10 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 September 2018",
}
@Article{Pan:2018:KIM,
author = "Yingui Pan and Jianping Li",
title = "{Kirchhoff} index, multiplicative degree-{Kirchhoff}
index and spanning trees of the linear crossed
hexagonal chains",
journal = j-IJQC,
volume = "118",
number = "24",
pages = "e25787:1--e25787:??",
day = "15",
month = dec,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25787",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:10 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 October 2018",
}
@Article{Liu:2018:OAS,
author = "Nannan Liu and Jian Wang",
title = "Odd aromatic {Si$_4$} ring stabilized by {V\singlebond
V} bond passing through it: May $ \pi $-bonding form
without $ \sigma $-bonding as precondition?",
journal = j-IJQC,
volume = "118",
number = "24",
pages = "e25788:1--e25788:??",
day = "15",
month = dec,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25788",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:10 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 September 2018",
}
@Article{Husch:2018:SMO,
author = "Tamara Husch and Alain C. Vaucher and Markus Reiher",
title = "Semiempirical molecular orbital models based on the
neglect of diatomic differential overlap
approximation",
journal = j-IJQC,
volume = "118",
number = "24",
pages = "e25799:1--e25799:??",
day = "15",
month = dec,
year = "2018",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25799",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:10 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 October 2018",
}
@Article{Anonymous:2019:CIVa,
author = "Anonymous",
title = "Cover Image, Volume 119, Issue 1",
journal = j-IJQC,
volume = "119",
number = "1",
pages = "e25840:1--e25840:??",
day = "5",
month = jan,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25840",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:10 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 November 2018",
}
@Article{Anonymous:2019:CIVb,
author = "Anonymous",
title = "Cover Image, Volume 119, Issue 1",
journal = j-IJQC,
volume = "119",
number = "1",
pages = "e25841:1--e25841:??",
day = "5",
month = jan,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25841",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:10 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 November 2018",
}
@Article{Anonymous:2019:CIVc,
author = "Anonymous",
title = "Cover Image, Volume 119, Issue 1",
journal = j-IJQC,
volume = "119",
number = "1",
pages = "e25842:1--e25842:??",
day = "5",
month = jan,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25842",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:10 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 November 2018",
}
@Article{Anonymous:2019:CIVd,
author = "Anonymous",
title = "Cover Image, Volume 119, Issue 1",
journal = j-IJQC,
volume = "119",
number = "1",
pages = "e25843:1--e25843:??",
day = "5",
month = jan,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25843",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:10 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 November 2018",
}
@Article{Anonymous:2019:IIa,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "119",
number = "1",
pages = "e25730:1--e25730:??",
day = "5",
month = jan,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25730",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:10 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 November 2018",
}
@Article{Frediani:2019:CSC,
author = "Luca Frediani and Oliviero Andreussi and Heather J.
Kulik",
title = "Coding solvation: challenges and opportunities",
journal = j-IJQC,
volume = "119",
number = "1",
pages = "e25839:1--e25839:??",
day = "5",
month = jan,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25839",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:10 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 November 2018",
}
@Article{Guido:2019:DEP,
author = "Ciro A. Guido and Stefano Caprasecca",
title = "On the description of the environment polarization
response to electronic transitions",
journal = j-IJQC,
volume = "119",
number = "1",
pages = "e25711:1--e25711:??",
day = "5",
month = jan,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25711",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:10 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "06 September 2018",
}
@Article{Pham:2019:ISL,
author = "Tuan Anh Pham",
title = "Ab initio simulations of liquid electrolytes for
energy conversion and storage",
journal = j-IJQC,
volume = "119",
number = "1",
pages = "e25795:1--e25795:??",
day = "5",
month = jan,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25795",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:10 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 October 2018",
}
@Article{Caricato:2019:CCT,
author = "Marco Caricato",
title = "Coupled cluster theory with the polarizable continuum
model of solvation",
journal = j-IJQC,
volume = "119",
number = "1",
pages = "e25710:1--e25710:??",
day = "5",
month = jan,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25710",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:10 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 August 2018",
}
@Article{Steinmann:2019:RPE,
author = "Casper Steinmann and Peter Reinholdt and Morten Steen
N{\o}rby and Jacob Kongsted and J{\'o}gvan Magnus
Haugaard Olsen",
title = "Response properties of embedded molecules through the
polarizable embedding model",
journal = j-IJQC,
volume = "119",
number = "1",
pages = "e25717:1--e25717:??",
day = "5",
month = jan,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25717",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:10 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "04 September 2018",
}
@Article{Zuehlsdorff:2019:MAS,
author = "Tim J. Zuehlsdorff and Christine M. Isborn",
title = "Modeling absorption spectra of molecules in solution",
journal = j-IJQC,
volume = "119",
number = "1",
pages = "e25719:1--e25719:??",
day = "5",
month = jan,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25719",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:10 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 September 2018",
}
@Article{Andreussi:2019:CEC,
author = "Oliviero Andreussi and Giuseppe Fisicaro",
title = "Continuum embeddings in condensed-matter simulations",
journal = j-IJQC,
volume = "119",
number = "1",
pages = "e25725:1--e25725:??",
day = "5",
month = jan,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25725",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:10 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "03 October 2018",
}
@Article{Loco:2019:MAL,
author = "Daniele Loco and Lorenzo Cupellini",
title = "Modeling the absorption lineshape of embedded systems
from molecular dynamics: a tutorial review",
journal = j-IJQC,
volume = "119",
number = "1",
pages = "e25726:1--e25726:??",
day = "5",
month = jan,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25726",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:10 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "04 September 2018",
}
@Article{Giovannini:2019:SVE,
author = "Tommaso Giovannini and Marina Macchiagodena and Matteo
Ambrosetti and Alessandra Puglisi and Piero Lafiosca
and Giulia {Lo Gerfo} and Franco Egidi and Chiara
Cappelli",
title = "Simulating vertical excitation energies of solvated
dyes: From continuum to polarizable discrete modeling",
journal = j-IJQC,
volume = "119",
number = "1",
pages = "e25684:1--e25684:??",
day = "5",
month = jan,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25684",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:10 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "31 July 2018",
}
@Article{Cezar:2019:SES,
author = "Henrique M. Cezar and Sylvio Canuto and Kaline
Coutinho",
title = "Solvent effect on the syn\slash anti conformational
stability: a comparison between conformational bias
{Monte Carlo} and molecular dynamics methods",
journal = j-IJQC,
volume = "119",
number = "1",
pages = "e25688:1--e25688:??",
day = "5",
month = jan,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25688",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:10 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "01 October 2018",
}
@Article{Bugeanu:2019:PRM,
author = "Monica Bugeanu and Helmut Harbrecht",
title = "Parametric representation of molecular surfaces",
journal = j-IJQC,
volume = "119",
number = "1",
pages = "e25695:1--e25695:??",
day = "5",
month = jan,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25695",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:10 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "03 September 2018",
}
@Article{Liu:2019:EGP,
author = "Fang Liu and David M. Sanchez and Heather J. Kulik and
Todd J. Mart{\'\i}nez",
title = "Exploiting graphical processing units to enable
quantum chemistry calculation of large solvated
molecules with conductor-like polarizable continuum
models",
journal = j-IJQC,
volume = "119",
number = "1",
pages = "e25760:1--e25760:??",
day = "5",
month = jan,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25760",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:10 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 October 2018",
}
@Article{Rahimi:2019:STN,
author = "Ali Mehdizadeh Rahimi and Amirhossein Molavi Tabrizi
and Spencer Goossens and Matthew G. Knepley and Jaydeep
P. Bardhan",
title = "Solvation thermodynamics of neutral and charged
solutes using the solvation-layer interface condition
continuum dielectric model",
journal = j-IJQC,
volume = "119",
number = "1",
pages = "e25771:1--e25771:??",
day = "5",
month = jan,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25771",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:10 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 October 2018",
}
@Article{Tolle:2019:CCP,
author = "Johannes T{\"o}lle and Andr{\'e} Severo Pereira Gomes
and Pablo Ramos and Michele Pavanello",
title = "Charged-cell periodic {DFT} simulations via an
impurity model based on density embedding: Application
to the ionization potential of liquid water",
journal = j-IJQC,
volume = "119",
number = "1",
pages = "e25801:1--e25801:??",
day = "5",
month = jan,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25801",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:10 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "09 October 2018",
}
@Article{Stetina:2019:XRA,
author = "Torin F. Stetina and Aurora E. Clark and Xiaosong Li",
title = "{X}-ray absorption signatures of hydrogen-bond
structure in water--alcohol solutions",
journal = j-IJQC,
volume = "119",
number = "1",
pages = "e25802:1--e25802:??",
day = "5",
month = jan,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25802",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:10 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 September 2018",
}
@Article{Stamm:2019:HMC,
author = "Benjamin Stamm and Louis Lagard{\`e}re and Giovanni
Scalmani and Paolo Gatto and Eric Canc{\`e}s and
Jean-Philip Piquemal and Yvon Maday and Benedetta
Mennucci and Filippo Lipparini",
title = "How to make continuum solvation incredibly fast in a
few simple steps: a practical guide to the domain
decomposition paradigm for the conductor-like screening
model",
journal = j-IJQC,
volume = "119",
number = "1",
pages = "e25669:1--e25669:??",
day = "5",
month = jan,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25669",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:10 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "31 August 2018",
}
@Article{DiRemigio:2019:POS,
author = "Roberto {Di Remigio} and Arnfinn Hykkerud Steindal and
Krzysztof Mozgawa and Ville Weijo and Hui Cao and Luca
Frediani",
title = "{PCMSolver}: an open-source library for solvation
modeling",
journal = j-IJQC,
volume = "119",
number = "1",
pages = "e25685:1--e25685:??",
day = "5",
month = jan,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25685",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:10 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/gnu.bib;
https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 October 2018",
}
@Article{Anonymous:2019:CIVe,
author = "Anonymous",
title = "Cover Image, Volume 119, Issue 2",
journal = j-IJQC,
volume = "119",
number = "2",
pages = "e25879:1--e25879:??",
day = "15",
month = jan,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25879",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:11 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 December 2018",
}
@Article{Anonymous:2019:IIb,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "119",
number = "2",
pages = "e25731:1--e25731:??",
day = "15",
month = jan,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25731",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:11 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 December 2018",
}
@Article{Merino:2019:TCL,
author = "Gabriel Merino and Alvaro Mu{\~n}oz-Castro and Marco
Antonio Chaer Nascimento and Alberto Vela",
title = "Theoretical chemistry in {Latin America}",
journal = j-IJQC,
volume = "119",
number = "2",
pages = "e25852:1--e25852:??",
day = "15",
month = jan,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25852",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:11 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 December 2018",
}
@Article{Denis:2019:ESS,
author = "Pablo A. Denis",
title = "On the estimation of the strength of supramolecular
complexes of fullerenes",
journal = j-IJQC,
volume = "119",
number = "2",
pages = "e25670:1--e25670:??",
day = "15",
month = jan,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25670",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:11 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 July 2018",
}
@Article{Hadad:2019:MSC,
author = "Cacier Hadad and Elizabeth Florez and Nancy Acelas and
Gabriel Merino and Albeiro Restrepo",
title = "Microsolvation of small cations and anions",
journal = j-IJQC,
volume = "119",
number = "2",
pages = "e25766:1--e25766:??",
day = "15",
month = jan,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25766",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:11 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 July 2018",
}
@Article{Galano:2019:CSP,
author = "Annia Galano and Juan Ra{\'u}l Alvarez-Idaboy",
title = "Computational strategies for predicting free radical
scavengers' protection against oxidative stress: Where
are we and what might follow?",
journal = j-IJQC,
volume = "119",
number = "2",
pages = "e25665:1--e25665:??",
day = "15",
month = jan,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25665",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:11 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 May 2018",
}
@Article{Barrientos:2019:NII,
author = "Lorena Barrientos and Sebatian Miranda-Rojas and
Fernando Mendizabal",
title = "Noncovalent interactions in inorganic supramolecular
chemistry based in heavy metals. {Quantum} chemistry
point of view",
journal = j-IJQC,
volume = "119",
number = "2",
pages = "e25675:1--e25675:??",
day = "15",
month = jan,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25675",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:11 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 August 2018",
}
@Article{Cavasotto:2019:CCD,
author = "Claudio N. Cavasotto and Mar{\'\i}a Gabriela Aucar and
Natalia S. Adler",
title = "Computational chemistry in drug lead discovery and
design",
journal = j-IJQC,
volume = "119",
number = "2",
pages = "e25678:1--e25678:??",
day = "15",
month = jan,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25678",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:11 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 September 2018",
}
@Article{Reyes:2019:PMO,
author = "Andr{\'e}s Reyes and F{\'e}lix Moncada and Jorge
Charry",
title = "The any particle molecular orbital approach: a short
review of the theory and applications",
journal = j-IJQC,
volume = "119",
number = "2",
pages = "e25705:1--e25705:??",
day = "15",
month = jan,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25705",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:11 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "03 September 2018",
}
@Article{Aucar:2019:TDA,
author = "Gustavo A. Aucar and Alejandro F. Maldonado and Marcos
D. A. Montero and Teresita Santa Cruz",
title = "Theoretical developments and applications of
polarization propagators",
journal = j-IJQC,
volume = "119",
number = "2",
pages = "e25722:1--e25722:??",
day = "15",
month = jan,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25722",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:11 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "08 October 2018",
}
@Article{Tlahuice-Flores:2019:BPS,
author = "Alfredo Tlahuice-Flores and Alvaro Mu{\~n}oz-Castro",
title = "Bonding and properties of superatoms. {Analogs} to
atoms and molecules and related concepts from
superatomic clusters",
journal = j-IJQC,
volume = "119",
number = "2",
pages = "e25756:1--e25756:??",
day = "15",
month = jan,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25756",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:11 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "06 September 2018",
}
@Article{Torres:2019:RIC,
author = "Fernando J. Torres and Luis Rinc{\'o}n and Cesar
Zambrano and Jos{\'e} R. Mora and Miguel M{\'e}ndez",
title = "A review on the information content of the pair
density as a tool for the description of the electronic
properties in molecular systems",
journal = j-IJQC,
volume = "119",
number = "2",
pages = "e25763:1--e25763:??",
day = "15",
month = jan,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25763",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:11 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 August 2018",
}
@Article{Macleod-Carey:2019:ABP,
author = "Desmond Macleod-Carey and Giovanni F. Caramori and
Ra{\'u}l Guajardo-Maturana and Dayan Paez-Hernandez and
Alvaro Mu{\~n}oz-Castro and Ramiro Arratia-Perez",
title = "Advances in bonding and properties of inorganic
systems from relativistic calculations in {Latin
America}",
journal = j-IJQC,
volume = "119",
number = "2",
pages = "e25777:1--e25777:??",
day = "15",
month = jan,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25777",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:11 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 October 2018",
}
@Article{Garcia-Revilla:2019:LAC,
author = "Marco A. Garc{\'\i}a-Revilla and Fernando
Cort{\'e}s-Guzm{\'a}n and Tom{\'a}s Rocha-Rinza and
Jes{\'u}s Hern{\'a}ndez-Trujillo",
title = "{Latin} {American} contributions to quantum chemical
topology",
journal = j-IJQC,
volume = "119",
number = "2",
pages = "e25789:1--e25789:??",
day = "15",
month = jan,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25789",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:11 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "08 October 2018",
}
@Article{Cardenas-Jiron:2019:QCS,
author = "Gloria C{\'a}rdenas-Jir{\'o}n and Merlys
Borges-Mart{\'\i}nez and Ra{\'u}l Mera-Adasme and
Ricardo Pino-Rios",
title = "Quantum chemical studies of porphyrin- and expanded
porphyrin-based systems and their potential
applications in nanoscience. {Latin America} research
review",
journal = j-IJQC,
volume = "119",
number = "2",
pages = "e25821:1--e25821:??",
day = "15",
month = jan,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25821",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:11 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 October 2018",
}
@Article{Gazquez:2019:TDA,
author = "Jos{\'e} L. G{\'a}zquez and Marco Franco-P{\'e}rez and
Paul W. Ayers and Alberto Vela",
title = "Temperature-dependent approach to chemical reactivity
concepts in density functional theory",
journal = j-IJQC,
volume = "119",
number = "2",
pages = "e25797:1--e25797:??",
day = "15",
month = jan,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25797",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:11 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 October 2018",
}
@Article{Nascimento:2019:CNP,
author = "Marco Antonio Chaer Nascimento",
title = "The consequences of neglecting permutation symmetry in
the description of many-electrons systems",
journal = j-IJQC,
volume = "119",
number = "2",
pages = "e25765:1--e25765:??",
day = "15",
month = jan,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25765",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:11 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
note = "See comment \cite{Fernandez:2019:CCN}.",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "31 July 2018",
}
@Article{Hernandez-Esparza:2019:GBA,
author = "Raymundo Hern{\'a}ndez-Esparza and {\'A}lvaro
V{\'a}zquez-Mayagoitia and Luis-Antonio Soriano-Agueda
and Rubicelia Vargas and Jorge Garza",
title = "{GPUs} as boosters to analyze scalar and vector fields
in quantum chemistry",
journal = j-IJQC,
volume = "119",
number = "2",
pages = "e25671:1--e25671:??",
day = "15",
month = jan,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25671",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:11 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 October 2018",
}
@Article{Dzib:2019:EPC,
author = "Eugenia Dzib and Jos{\'e} Luis Cabellos and Filiberto
Ort{\'\i}z-Chi and Sudip Pan and Annia Galano and
Gabriel Merino",
title = "{Eyringpy}: a program for computing rate constants in
the gas phase and in solution",
journal = j-IJQC,
volume = "119",
number = "2",
pages = "e25686:1--e25686:??",
day = "15",
month = jan,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25686",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:11 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
https://www.math.utah.edu/pub/tex/bib/python.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 August 2018",
}
@Article{Anonymous:2019:CIVf,
author = "Anonymous",
title = "Cover Image, Volume 119, Issue 3",
journal = j-IJQC,
volume = "119",
number = "3",
pages = "e25889:1--e25889:??",
day = "5",
month = feb,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25889",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:11 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 December 2018",
}
@Article{Anonymous:2019:IIc,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "119",
number = "3",
pages = "e25732:1--e25732:??",
day = "5",
month = feb,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25732",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:11 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 December 2018",
}
@Article{Sahraeian:2019:MSC,
author = "Taghi Sahraeian and M. R. Hadizadeh",
title = "Momentum space calculations of the binding energies of
argon dimer",
journal = j-IJQC,
volume = "119",
number = "3",
pages = "e25807:1--e25807:??",
day = "5",
month = feb,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25807",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:11 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 September 2018",
}
@Article{Villard:2019:TSM,
author = "Arnaud Villard and Sarah Khanniche and Camille Fortin
and Laurent Cantrel and Ivan Cernus{\'a}k and Florent
Louis",
title = "A theoretical study of the microhydration processes of
iodine nitrogen oxides",
journal = j-IJQC,
volume = "119",
number = "3",
pages = "e25792:1--e25792:??",
day = "5",
month = feb,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25792",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:11 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 October 2018",
}
@Article{Omidyan:2019:POP,
author = "Reza Omidyan and Maryam Abbasi and Gholamhassan
Azimi",
title = "Photophysical and optoelectronic properties of a
{platinum(II)} complex and its derivatives, designed as
a highly efficient {OLED} emitter: a theoretical
study",
journal = j-IJQC,
volume = "119",
number = "3",
pages = "e25793:1--e25793:??",
day = "5",
month = feb,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25793",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:11 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 September 2018",
}
@Article{Nikolaienko:2019:LOO,
author = "Tymofii Y. Nikolaienko and Leonid A. Bulavin",
title = "Localized orbitals for optimal decomposition of
molecular properties",
journal = j-IJQC,
volume = "119",
number = "3",
pages = "e25798:1--e25798:??",
day = "5",
month = feb,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25798",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:11 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 September 2018",
}
@Article{Sheng:2019:AAF,
author = "Xiaowei Sheng and Hongjuan Zhu and Zixuan Zhang and
Danyang Zhang and Jingyang Lu and Jianping Xiao",
title = "An accurate analytical formula for the van der {Waals}
potentials of homonuclear rare-gas dimers with one
adjustable parameter",
journal = j-IJQC,
volume = "119",
number = "3",
pages = "e25800:1--e25800:??",
day = "5",
month = feb,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25800",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:11 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 September 2018",
}
@Article{Xue:2019:ASP,
author = "Yunsheng Xue and Yunping Liu and Ling Zhang and Han
Wang and Qingquan Luo and Ran Chen and Yin Liu and Ya
Li",
title = "Antioxidant and spectral properties of chalcones and
analogous aurones: Theoretical insights",
journal = j-IJQC,
volume = "119",
number = "3",
pages = "e25808:1--e25808:??",
day = "5",
month = feb,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25808",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:11 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "09 October 2018",
}
@Article{Rusakov:2019:LRR,
author = "Yuriy Yu. Rusakov and Irina L. Rusakova",
title = "Long-range relativistic heavy atom effect on$^1$ {H
NMR} chemical shifts of selenium- and
tellurium-containing compounds",
journal = j-IJQC,
volume = "119",
number = "3",
pages = "e25809:1--e25809:??",
day = "5",
month = feb,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25809",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:11 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 October 2018",
}
@Article{Anonymous:2019:CIVg,
author = "Anonymous",
title = "Cover Image, Volume 119, Issue 4",
journal = j-IJQC,
volume = "119",
number = "4",
pages = "e25891:1--e25891:??",
day = "15",
month = feb,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25891",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:11 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "04 January 2019",
}
@Article{Anonymous:2019:IId,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "119",
number = "4",
pages = "e25733:1--e25733:??",
day = "15",
month = feb,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25733",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:11 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "04 January 2019",
}
@Article{Pimienta:2019:HFT,
author = "Ian Pimienta and Konrad Patkowski",
title = "Heats of formation and thermal stability of
substituted {1,1'-Azobis(tetrazole)} compounds with an
extended nitrogen chain",
journal = j-IJQC,
volume = "119",
number = "4",
pages = "e25794:1--e25794:??",
day = "15",
month = feb,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25794",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:11 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 September 2018",
}
@Article{Villar:2019:CSF,
author = "Pedro Villar and Luc{\'\i}a Guillade and Ad{\'a}n B.
Gonz{\'a}lez-P{\'e}rez and Angel R. de Lera",
title = "Computational studies on the formation of
aza-oxypentadienyl intermediates from alkylidene
oxaziridines and keteneimine oxides and their
conversion to 1,5-dihydropyrrolones",
journal = j-IJQC,
volume = "119",
number = "4",
pages = "e25796:1--e25796:??",
day = "15",
month = feb,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25796",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:11 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 September 2018",
}
@Article{Ray:2019:MPT,
author = "Suvonil Sinha Ray and Shovan Manna and Anirban Ghosh
and Rajat K. Chaudhuri and Sudip Chattopadhyay",
title = "Multireference perturbation theory with improved
virtual orbitals for radicals: More degeneracies, more
problems",
journal = j-IJQC,
volume = "119",
number = "4",
pages = "e25776:1--e25776:??",
day = "15",
month = feb,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25776",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:11 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "05 November 2018",
}
@Article{PonsViver:2019:PIL,
author = "Miquel {Pons Viver}",
title = "The practical implementation of {{L{\"o}wdin}'s}
method for spin projection",
journal = j-IJQC,
volume = "119",
number = "4",
pages = "e25770:1--e25770:??",
day = "15",
month = feb,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25770",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:11 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/bibnet/authors/l/lowdin-per-olov.bib;
https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
note = "See \cite{Yoshizawa:2020:MDP}.",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 November 2018",
}
@Article{Ortolan:2019:CCS,
author = "Alexandre O. Ortolan and Nicholas D. Charistos and
Raul Guajardo-Maturana and Carolina Olea Ulloa and
Giovanni F. Caramori and Renato L. T. Parreira and
Alvaro Mu{\~n}oz-Castro",
title = "On the cation-$ \pi $ capabilities of small all $ s
p^2$-carbon host structures. {Evaluation} of [6.8]$_3$
cyclacene from relativistic {DFT} calculations",
journal = j-IJQC,
volume = "119",
number = "4",
pages = "e25811:1--e25811:??",
day = "15",
month = feb,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25811",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:11 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 October 2018",
}
@Article{Chou:2019:QCT,
author = "Chia-Chun Chou",
title = "Quantum-classical transition of the dissipative wave
packet dynamics for barrier scattering",
journal = j-IJQC,
volume = "119",
number = "4",
pages = "e25812:1--e25812:??",
day = "15",
month = feb,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25812",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:11 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "09 October 2018",
}
@Article{Garcia-Vela:2019:EDC,
author = "A. Garc{\'\i}a-Vela",
title = "Enhancement of the degree of control of photofragment
distributions by laser phase modulation",
journal = j-IJQC,
volume = "119",
number = "4",
pages = "e25813:1--e25813:??",
day = "15",
month = feb,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25813",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:11 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 October 2018",
}
@Article{Gomez:2019:PPH,
author = "Sara G{\'o}mez and Yan Oueis and Albeiro Restrepo and
Adam Wasserman",
title = "Partition potential for hydrogen bonding in formic
acid dimers",
journal = j-IJQC,
volume = "119",
number = "4",
pages = "e25814:1--e25814:??",
day = "15",
month = feb,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25814",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:11 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 October 2018",
}
@Article{Anonymous:2019:CIVh,
author = "Anonymous",
title = "Cover Image, Volume 119, Issue 5",
journal = j-IJQC,
volume = "119",
number = "5",
pages = "e25901:1--e25901:??",
day = "5",
month = mar,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25901",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:12 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 January 2019",
}
@Article{Anonymous:2019:IIe,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "119",
number = "5",
pages = "e25734:1--e25734:??",
day = "5",
month = mar,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25734",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:12 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 January 2019",
}
@Article{Vorontsov:2019:SCS,
author = "Alexander V. Vorontsov and Panagiotis G. Smirniotis",
title = "Semiempirical computational study of oxygen vacancies
in a decahedral anatase nanoparticle",
journal = j-IJQC,
volume = "119",
number = "5",
pages = "e25806:1--e25806:??",
day = "5",
month = mar,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25806",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:12 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 September 2018",
}
@Article{Yamabe:2019:ARI,
author = "Shinichi Yamabe and Noriko Tsuchida and Shoko
Yamazaki",
title = "The adenine ring influences the adenosine
5'-triphosphate hydrolysis",
journal = j-IJQC,
volume = "119",
number = "5",
pages = "e25816:1--e25816:??",
day = "5",
month = mar,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25816",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:12 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "09 October 2018",
}
@Article{Rossi-Fernandez:2019:NZD,
author = "Ana C. Rossi-Fern{\'a}ndez and Lorena A. Meier and
Norberto J. Castellani",
title = "Neutral and zwitterionic dopamine species adsorbed on
silver surfaces: a {DFT} investigation of interaction
mechanism",
journal = j-IJQC,
volume = "119",
number = "5",
pages = "e25817:1--e25817:??",
day = "5",
month = mar,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25817",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:12 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "08 November 2018",
}
@Article{Slamet:2019:SKE,
author = "Marlina Slamet and Viraht Sahni",
title = "Study of the kinetic energy densities of electrons as
applied to quantum dots in a magnetic field",
journal = j-IJQC,
volume = "119",
number = "5",
pages = "e25818:1--e25818:??",
day = "5",
month = mar,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25818",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:12 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "09 October 2018",
}
@Article{Krueger:2019:MEB,
author = "Rachel A. Krueger and Guillaume Blanquart",
title = "Multireference exciplex binding energies: Basis set
convergence and error",
journal = j-IJQC,
volume = "119",
number = "5",
pages = "e25819:1--e25819:??",
day = "5",
month = mar,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25819",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:12 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 October 2018",
}
@Article{Rybakov:2019:ISL,
author = "Andrey A. Rybakov and Ilya A. Bryukhanov and Dmitrii
N. Trubnikov and Alexander V. Larin",
title = "The influence of spatial limits on the modeling
chemical reactivity: the example of {CO$_2$} hydration
in {MeX} zeolites {(Me = K, Rb, Cs)}",
journal = j-IJQC,
volume = "119",
number = "5",
pages = "e25820:1--e25820:??",
day = "5",
month = mar,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25820",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:12 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 October 2018",
}
@Article{Bian:2019:TSA,
author = "He Bian and Bin Xu and Honghong Zhang and Qian Wang
and Huiming Zhang and Shiguo Zhang and Daohong Xia",
title = "Theoretical study on the atmospheric reaction of
{CH$_3$ SH} with {O$_2$}",
journal = j-IJQC,
volume = "119",
number = "5",
pages = "e25822:1--e25822:??",
day = "5",
month = mar,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25822",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:12 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 October 2018",
}
@Article{Ayala:2019:TSB,
author = "Regla Ayala and Agust{\'\i}n Galindo",
title = "A theoretical study of the bonding capabilities of the
zinc-zinc double bond",
journal = j-IJQC,
volume = "119",
number = "5",
pages = "e25823:1--e25823:??",
day = "5",
month = mar,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25823",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:12 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 October 2018",
}
@Article{Wang:2019:IDT,
author = "Lijuan Wang and Jianhong Dai and Yan Song",
title = "The impact of diperfluorophenyl and thienyl
substituents on the electronic structures and charge
transport properties of the fused thiophene
semiconductors",
journal = j-IJQC,
volume = "119",
number = "5",
pages = "e25824:1--e25824:??",
day = "5",
month = mar,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25824",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:12 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 October 2018",
}
@Article{Lata:2019:ERQ,
author = "Suman Lata and Vikas",
title = "Exploring the role of quantum-mechanical descriptors
in the concentration-dependent adsorption of aromatic
organic compounds by multiwalled carbon nanotubes",
journal = j-IJQC,
volume = "119",
number = "5",
pages = "e25825:1--e25825:??",
day = "5",
month = mar,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25825",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:12 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "09 October 2018",
}
@Article{Anonymous:2019:CIVi,
author = "Anonymous",
title = "Cover Image, Volume 119, Issue 6",
journal = j-IJQC,
volume = "119",
number = "6",
pages = "e25905:1--e25905:??",
day = "15",
month = mar,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25905",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:12 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "09 February 2019",
}
@Article{Anonymous:2019:IIf,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "119",
number = "6",
pages = "e25735:1--e25735:??",
day = "15",
month = mar,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25735",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:12 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "09 February 2019",
}
@Article{Kraka:2019:DCC,
author = "Elfi Kraka and Dieter Cremer",
title = "Dieter {Cremer}'s contribution to the field of
theoretical chemistry",
journal = j-IJQC,
volume = "119",
number = "6",
pages = "e25849:1--e25849:??",
day = "15",
month = mar,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25849",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:12 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "07 January 2019",
}
@Article{Tantardini:2019:DMP,
author = "Christian Tantardini and Adam A. L. Michalchuk",
title = "{Dess--Martin} periodinane: the reactivity of a $
\lambda^5$-iodane catalyst explained by topological
analysis",
journal = j-IJQC,
volume = "119",
number = "6",
pages = "e25838:1--e25838:??",
day = "15",
month = mar,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25838",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:12 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 November 2018",
}
@Article{Li:2019:RMP,
author = "Ying Li and Le Yang and Zhan Wei and Qinghua Hou and
Lanlan Li and Peng Jin",
title = "Robust metal-pentagon interactions in the {Th}-based
endohedral metallofullerenes revealed by {DFT}
calculations",
journal = j-IJQC,
volume = "119",
number = "6",
pages = "e25826:1--e25826:??",
day = "15",
month = mar,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25826",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:12 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "08 October 2018",
}
@Article{Gam:2019:SLC,
author = "Franck Gam and Ramiro Arratia-Perez and Samia Kahlal
and Jean-Yves Saillard and Alvaro Mu{\~n}oz-Castro",
title = "Symmetry lowering by cage doping in spherical
superatoms: Evaluation of electronic and optical
properties of $ 18$-electron {W@Au$_{12}$ Pt$_n$} ($ n
= 0$--$4$) superatomic clusters from relativistic {DFT}
calculations",
journal = j-IJQC,
volume = "119",
number = "6",
pages = "e25827:1--e25827:??",
day = "15",
month = mar,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25827",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:12 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 November 2018",
}
@Article{Mostafa:2019:DGR,
author = "Rola Mostafa and {\'E}ric Br{\'e}mond and Carlo Adamo
and Ilaria Ciofini and Christophe Morell and Henry
Chermette",
title = "Does the gradient-regulated connection improve the
description of correlated metal bond properties?",
journal = j-IJQC,
volume = "119",
number = "6",
pages = "e25831:1--e25831:??",
day = "15",
month = mar,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25831",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:12 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 November 2018",
}
@Article{Estevez:2019:CCM,
author = "Laura Est{\'e}vez and Marta S{\'a}nchez-Lozano and
Ricardo A. Mosquera",
title = "Complexation of common metal cations by cyanins:
Binding affinity and molecular structure",
journal = j-IJQC,
volume = "119",
number = "6",
pages = "e25834:1--e25834:??",
day = "15",
month = mar,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25834",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:12 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 November 2018",
}
@Article{Albuquerque:2019:PMD,
author = "Johnross Virgil Albuquerque and Rajendra Nivrutti
Shirsat",
title = "Prelude to molecular dynamics: Topography-driven
{Gaussian} charge models",
journal = j-IJQC,
volume = "119",
number = "6",
pages = "e25835:1--e25835:??",
day = "15",
month = mar,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25835",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:12 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 November 2018",
}
@Article{Zhang:2019:DFT,
author = "Huimin Zhang and Huining Bai and Yuen Guo and Donghui
Wei and Hui Chen and Yanyan Zhu and Wenjing Zhang",
title = "A density functional theory study on mechanism and
substituent effects of a base-free and catalyst-free
synthesis of functionalized dihydrobenzoxazoles",
journal = j-IJQC,
volume = "119",
number = "6",
pages = "e25836:1--e25836:??",
day = "15",
month = mar,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25836",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:12 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "06 December 2018",
}
@Article{BenAissa:2019:TDF,
author = "Mohamed Ali {Ben Aissa} and Sabri Hassen and Youssef
Arfaoui",
title = "Theoretical Density Functional Theory insights into
the nature of chalcogen bonding between {C$ X_2 $}
{($X$ = S, Se, Te)} and diazine from monomer to
supramolecular complexes",
journal = j-IJQC,
volume = "119",
number = "6",
pages = "e25837:1--e25837:??",
day = "15",
month = mar,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25837",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:12 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "07 December 2018",
}
@Article{Anonymous:2019:CIVj,
author = "Anonymous",
title = "Cover Image, Volume 119, Issue 7",
journal = j-IJQC,
volume = "119",
number = "7",
pages = "e25906:1--e25906:??",
day = "5",
month = apr,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25906",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:12 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 February 2019",
}
@Article{Anonymous:2019:IIg,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "119",
number = "7",
pages = "e25736:1--e25736:??",
day = "5",
month = apr,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25736",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:12 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 February 2019",
}
@Article{Kumar:2019:EEE,
author = "Rahul Kumar and Dilip Kumar Maity",
title = "Effect of excess electron on structure, bonding, and
spectral properties of sulfur\slash selenium based
dichalcogen systems",
journal = j-IJQC,
volume = "119",
number = "7",
pages = "e25855:1--e25855:??",
day = "5",
month = apr,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25855",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:12 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 December 2018",
}
@Article{Sanchez-Marquez:2019:NIC,
author = "Jes{\'u}s S{\'a}nchez-M{\'a}rquez and V{\'\i}ctor
Garc{\'\i}a and David Zorrilla and Manuel
Fern{\'a}ndez",
title = "New insights in conceptual {DFT}: New model for the
calculation of local reactivity indices based on the
{Sanderson}'s principle",
journal = j-IJQC,
volume = "119",
number = "7",
pages = "e25844:1--e25844:??",
day = "5",
month = apr,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25844",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:12 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 December 2018",
}
@Article{Penotti:2019:RSD,
author = "Fabio E. Penotti and David L. Cooper and Peter B.
Karadakov",
title = "Is the {S$_2$ N$_2$} ring a singlet diradical?
{Critical} analysis of alternative valence bond
descriptions",
journal = j-IJQC,
volume = "119",
number = "7",
pages = "e25845:1--e25845:??",
day = "5",
month = apr,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25845",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:12 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "07 December 2018",
}
@Article{Lima:2019:CSM,
author = "Adilmo F. Lima and Milan V. Lalic",
title = "Comparative study of magnetic and electronic
properties of room-temperature polar magnets
{ScFeO$_3$} and {InFeO$_3$}",
journal = j-IJQC,
volume = "119",
number = "7",
pages = "e25846:1--e25846:??",
day = "5",
month = apr,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25846",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:12 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 December 2018",
}
@Article{Li:2019:STE,
author = "Jia Hui Li and Wei Jie Huang and Tianlv Xu and Steven
R. Kirk and Samantha Jenkins",
title = "Stress tensor eigenvector following with
next-generation quantum theory of atoms in molecules",
journal = j-IJQC,
volume = "119",
number = "7",
pages = "e25847:1--e25847:??",
day = "5",
month = apr,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25847",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:12 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "07 December 2018",
}
@Article{Xu:2019:TIS,
author = "Zhen-Zhen Xu and Hong-Jun Fan",
title = "A theoretical investigation on the structures of
{(NH$_3$)$ \cdot $ (H$_2$SO$_4$)$ \cdot $
(H$_2$O)$_{\hbox {0--14}}$} clusters",
journal = j-IJQC,
volume = "119",
number = "7",
pages = "e25850:1--e25850:??",
day = "5",
month = apr,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25850",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:12 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "07 December 2018",
}
@Article{Sabzyan:2019:BIC,
author = "Hassan Sabzyan and Hossein Shirani",
title = "Bistability of an iron--cobalt binuclear complex",
journal = j-IJQC,
volume = "119",
number = "7",
pages = "e25856:1--e25856:??",
day = "5",
month = apr,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25856",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:12 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 December 2018",
}
@Article{Esrafili:2019:DSP,
author = "Mehdi D. Esrafili and Parisasadat Mousavian",
title = "A {DFT} study on the possibility of using a single
{Cu} atom incorporated nitrogen-doped graphene as a
promising and highly active catalyst for oxidation of
{CO}",
journal = j-IJQC,
volume = "119",
number = "7",
pages = "e25857:1--e25857:??",
day = "5",
month = apr,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25857",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:12 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "05 December 2018",
}
@Article{Han:2019:CBA,
author = "Yong-Chang Han",
title = "Comparison between the analysis of the asymptotic
wavepacket and the associated flux for the calculation
of kinetic-energy-releases function",
journal = j-IJQC,
volume = "119",
number = "7",
pages = "e25858:1--e25858:??",
day = "5",
month = apr,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25858",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:12 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "05 December 2018",
}
@Article{Lopez-Rosa:2019:EPE,
author = "Sheila L{\'o}pez-Rosa and Adri{\'a}n L. Mart{\'\i}n
and Juan Antol{\'\i}n and Juan Carlos Angulo",
title = "Electron-pair entropic and complexity measures in
atomic systems",
journal = j-IJQC,
volume = "119",
number = "7",
pages = "e25861:1--e25861:??",
day = "5",
month = apr,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25861",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:12 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "05 December 2018",
}
@Article{Anonymous:2019:CIVk,
author = "Anonymous",
title = "Cover Image, Volume 119, Issue 8",
journal = j-IJQC,
volume = "119",
number = "8",
pages = "e25922:1--e25922:??",
day = "15",
month = apr,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25922",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:13 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "03 March 2019",
}
@Article{Anonymous:2019:IIh,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "119",
number = "8",
pages = "e25737:1--e25737:??",
day = "15",
month = apr,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25737",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:13 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "03 March 2019",
}
@Article{Barquera-Lozada:2019:VCD,
author = "Jos{\'e} Enrique Barquera-Lozada",
title = "The vorticity of the current density tensor and
{3D}-aromaticity",
journal = j-IJQC,
volume = "119",
number = "8",
pages = "e25848:1--e25848:??",
day = "15",
month = apr,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25848",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:13 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "04 December 2018",
}
@Article{Tian:2019:NGQ,
author = "Tian Tian and Tianlv Xu and Steven R. Kirk and Michael
Filatov and Samantha Jenkins",
title = "Next-generation quantum theory of atoms in molecules
for the ground and excited state of the ring-opening of
cyclohexadiene",
journal = j-IJQC,
volume = "119",
number = "8",
pages = "e25862:1--e25862:??",
day = "15",
month = apr,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25862",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:13 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 December 2018",
}
@Article{Li:2019:NLM,
author = "Shuchao Li and Wei Wei and Shiqun Yu",
title = "On normalized {Laplacians}, multiplicative
degree-{Kirchhoff} indices, and spanning trees of the
linear [ n ]phenylenes and their dicyclobutadieno
derivatives",
journal = j-IJQC,
volume = "119",
number = "8",
pages = "e25863:1--e25863:??",
day = "15",
month = apr,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25863",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:13 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 December 2018",
}
@Article{Magers:2019:HMC,
author = "D. Brandon Magers and Andrew K. Magers and David H.
Magers",
title = "The $s$-homodesmotic method for the computation of
conventional strain energies of bicyclic systems and
individual rings within these systems",
journal = j-IJQC,
volume = "119",
number = "8",
pages = "e25864:1--e25864:??",
day = "15",
month = apr,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25864",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:13 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "05 December 2018",
}
@Article{Tobola:2019:EBS,
author = "Robert Tobola",
title = "Employing broken symmetry effects from unrestricted
coupled cluster wave function to determine dynamic and
non-dynamic electron correlation during triple bond
breaking in the {N$_2$} molecule",
journal = j-IJQC,
volume = "119",
number = "8",
pages = "e25865:1--e25865:??",
day = "15",
month = apr,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25865",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:13 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 December 2018",
}
@Article{Chang:2019:TSP,
author = "Jia-Lin Chang and Jung-Hang Hsieh and Yun-Jhu Huang
and Chiing-Chang Chen and Mu-Fong Chang",
title = "A theoretical study of the photoelectron spectra of
dichloroketene with accurate computation of ionization
energies via complete basis set limit extrapolation",
journal = j-IJQC,
volume = "119",
number = "8",
pages = "e25866:1--e25866:??",
day = "15",
month = apr,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25866",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:13 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "07 December 2018",
}
@Article{Chi:2019:CTB,
author = "Zongqing Chi and Wenbo Dong and Qingzhong Li and Xin
Yang and Steve Scheiner and Shufeng Liu",
title = "Carbene triel bonds between {TrR$_3$} {(Tr = B, Al)}
and {N}-heterocyclic carbenes",
journal = j-IJQC,
volume = "119",
number = "8",
pages = "e25867:1--e25867:??",
day = "15",
month = apr,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25867",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:13 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 December 2018",
}
@Article{Oliveira:2019:MOS,
author = "Marco A. S. Oliveira and Itamar {Borges, Jr.}",
title = "On the molecular origin of the sensitivity to impact
of cyclic nitramines",
journal = j-IJQC,
volume = "119",
number = "8",
pages = "e25868:1--e25868:??",
day = "15",
month = apr,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25868",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:13 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 December 2018",
}
@Article{Kuznetsov:2019:CHB,
author = "Maxim L. Kuznetsov",
title = "Can halogen bond energy be reliably estimated from
electron density properties at bond critical point?
{The} case of the {(A)$_n$Z-$Y$ \dottedbond$ X^-$}
{($X$, $Y$ = F, Cl, Br)} interactions",
journal = j-IJQC,
volume = "119",
number = "8",
pages = "e25869:1--e25869:??",
day = "15",
month = apr,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25869",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:13 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 December 2018",
}
@Article{Zhang:2019:CDC,
author = "Laibin Zhang and Mei Wang and Mengmeng Zheng and
Xiangmu Kong",
title = "Computational design and characterization of new
thieno-expanded tricyclic purine analogs",
journal = j-IJQC,
volume = "119",
number = "8",
pages = "e25870:1--e25870:??",
day = "15",
month = apr,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25870",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:13 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "07 December 2018",
}
@Article{Anonymous:2019:CIVl,
author = "Anonymous",
title = "Cover Image, Volume 119, Issue 9",
journal = j-IJQC,
volume = "119",
number = "9",
pages = "e25923:1--e25923:??",
day = "5",
month = may,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25923",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:13 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 March 2019",
}
@Article{Anonymous:2019:IIi,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "119",
number = "9",
pages = "e25738:1--e25738:??",
day = "5",
month = may,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25738",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:13 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 March 2019",
}
@Article{Tang:2019:EZA,
author = "Jianling Tang and Cairong Zhang and Ning Du and Yanyan
Zhao and Hongshan Chen",
title = "Enhanced {Zintl} anions by carbon doping in
{Al\singlebond Na} clusters and new magic structure
{Al$_6$ Na$_4$ C}",
journal = j-IJQC,
volume = "119",
number = "9",
pages = "e25871:1--e25871:??",
day = "5",
month = may,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25871",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:13 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "06 December 2018",
}
@Article{Nguyen:2019:CML,
author = "Quang Van Nguyen and Sandip De and Junhong Lin and
Volkan Cevher",
title = "Chemical machine learning with kernels: the impact of
loss functions",
journal = j-IJQC,
volume = "119",
number = "9",
pages = "e25872:1--e25872:??",
day = "5",
month = may,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25872",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:13 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "05 February 2019",
}
@Article{Rejmak:2019:ITT,
author = "Pawel Rejmak and Jerzy Datka and Ewa Broclawik",
title = "Identity of two types of strong {Br{\o}nsted} acid
sites in mazzite revealed by {CO} probe: {IR} study and
periodic {DFT} modeling",
journal = j-IJQC,
volume = "119",
number = "9",
pages = "e25873:1--e25873:??",
day = "5",
month = may,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25873",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:13 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 December 2018",
}
@Article{Schleder:2019:ONC,
author = "Gabriel R. Schleder and Adalberto Fazzio and Jeverson
T. Arantes",
title = "Oxidation of {Ni$_{13}$} clusters",
journal = j-IJQC,
volume = "119",
number = "9",
pages = "e25874:1--e25874:??",
day = "5",
month = may,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25874",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:13 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 December 2018",
}
@Article{Tripathi:2019:BAS,
author = "Divya Tripathi and Achintya Kumar Dutta",
title = "Bound anionic states of {DNA} and {RNA} nucleobases:
An {EOM-CCSD} investigation",
journal = j-IJQC,
volume = "119",
number = "9",
pages = "e25875:1--e25875:??",
day = "5",
month = may,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25875",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:13 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 December 2018",
}
@Article{Bochicchio:2019:DAI,
author = "Roberto C. Bochicchio and Rosana M. Lobayan and Carlos
P{\'e}rez del Valle",
title = "Donor--acceptor interactions: Transition metal
carbonyl group ligand [{TM} ( {CO} )$_6$]$^q$
complexes. {A} case study at correlated level from the
topological density point of view",
journal = j-IJQC,
volume = "119",
number = "9",
pages = "e25876:1--e25876:??",
day = "5",
month = may,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25876",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:13 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 December 2018",
}
@Article{Masliy:2019:FAT,
author = "Alexey N. Masliy and Tatiana N. Grishaeva and Andrey
M. Kuznetsov",
title = "Formation of aqua and tetraammine {Cu(II)} complexes
inside the cavities of cucurbit[6,8]urils: a {DFT}
forecast",
journal = j-IJQC,
volume = "119",
number = "9",
pages = "e25877:1--e25877:??",
day = "5",
month = may,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25877",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:13 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 December 2018",
}
@Article{Mehranfar:2019:URN,
author = "Aliyeh Mehranfar and Mohammad Izadyar and Mohammad
Khavani and Mohammad Reza Housaindokht",
title = "Understanding the role of noncovalent interactions on
the rate of some {Diels-Alder} reactions in different
solvents",
journal = j-IJQC,
volume = "119",
number = "9",
pages = "e25878:1--e25878:??",
day = "5",
month = may,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25878",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:13 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 December 2018",
}
@Article{Septelean:2019:ICP,
author = "Raluca Anamaria Septelean and Amr A. A. Attia and
Alexandru Lupan and R. Bruce King",
title = "The isocloso capped pentagonal bipyramid versus the
closo bisdisphenoid in hypoelectronic eight-vertex
metallaboranes having 16 skeletal electrons",
journal = j-IJQC,
volume = "119",
number = "9",
pages = "e25880:1--e25880:??",
day = "5",
month = may,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25880",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:13 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 December 2018",
}
@Article{daSilva:2019:MIE,
author = "Lu{\'\i}s Pinto da Silva and Carla M. Magalh{\~a}es",
title = "Mechanistic insights into the efficient intramolecular
chemiexcitation of dioxetanones from {TD-DFT} and
multireference calculations",
journal = j-IJQC,
volume = "119",
number = "9",
pages = "e25881:1--e25881:??",
day = "5",
month = may,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25881",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:13 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 December 2018",
}
@Article{Anonymous:2019:CIVm,
author = "Anonymous",
title = "Cover Image, Volume 119, Issue 10",
journal = j-IJQC,
volume = "119",
number = "10",
pages = "e25947:1--e25947:??",
day = "15",
month = may,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25947",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Mar 28 07:56:20 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 March 2019",
}
@Article{Anonymous:2019:IIj,
author = "Anonymous",
title = "Issue {Information}",
journal = j-IJQC,
volume = "119",
number = "10",
pages = "e25739:1--e25739:??",
day = "15",
month = may,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25739",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Mar 28 07:56:20 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 March 2019",
}
@Article{Sugimoto:2019:MQS,
author = "Hideya Sugimoto and Masanori Tachikawa and Taro
Udagawa",
title = "Multicomponent {QM} study on the reaction of {HOSO +
NO$_2$} with {H$_2$O}: Nuclear quantum effect on
structure and reaction energy profile",
journal = j-IJQC,
volume = "119",
number = "10",
pages = "e25895:1--e25895:??",
day = "15",
month = may,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25895",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Mar 28 07:56:20 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 December 2018",
}
@Article{Osella:2019:EEC,
author = "Silvio Osella and Stefan Knippenberg",
title = "Environmental effects on the charge transfer
properties of {Graphene} quantum dot based interfaces",
journal = j-IJQC,
volume = "119",
number = "10",
pages = "e25882:1--e25882:??",
day = "15",
month = may,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25882",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Mar 28 07:56:20 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 December 2018",
}
@Article{Koh:2019:GGS,
author = "Pin Wai Koh and Tiem Leong Yoon and Thong Leng Lim and
Yee Hui Robin Chang",
title = "The generation of ground-state structures and
electronic properties of ternary {Al$_k$ Ti$_l$ Ni$_m$}
clusters $ (k + l + m = 4)$ from a two-stage density
functional theory global searching approach",
journal = j-IJQC,
volume = "119",
number = "10",
pages = "e25884:1--e25884:??",
day = "15",
month = may,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25884",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Mar 28 07:56:20 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 December 2018",
}
@Article{Hill:2019:NPC,
author = "J. Grant Hill and Anthony C. Legon",
title = "Nonbonding pairs in cyclic thioethers: Electrostatic
modeling and ab initio calculations for complexes of
2,5-dihydrothiophene, thietane, and thiirane with
hydrogen fluoride",
journal = j-IJQC,
volume = "119",
number = "10",
pages = "e25885:1--e25885:??",
day = "15",
month = may,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25885",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Mar 28 07:56:20 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 December 2018",
}
@Article{Pupyshev:2019:SCA,
author = "Vladimir I. Pupyshev and Henry E. Montgomery Jr",
title = "On the shell-confined atom problem",
journal = j-IJQC,
volume = "119",
number = "10",
pages = "e25887:1--e25887:??",
day = "15",
month = may,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25887",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Mar 28 07:56:20 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 December 2018",
}
@Article{Almatarneh:2019:GPO,
author = "Mansour H. Almatarneh and Ismael A. Elayan and Abd
Al-Aziz A. Abu-Saleh and Mohammednoor Altarawneh and
Parisa A. Ariya",
title = "The gas-phase ozonolysis reaction of methylbutenol: a
mechanistic study",
journal = j-IJQC,
volume = "119",
number = "10",
pages = "e25888:1--e25888:??",
day = "15",
month = may,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25888",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Mar 28 07:56:20 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 December 2018",
}
@Article{Luca:2019:DSE,
author = "Giorgio {De Luca} and Marlon Basantes Valverde and
Matilde Morrone and Lorenzo S. Caputi",
title = "{DFT} study on electronic properties of single- and
double-shell icosahedral fullerenes",
journal = j-IJQC,
volume = "119",
number = "10",
pages = "e25890:1--e25890:??",
day = "15",
month = may,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25890",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Mar 28 07:56:20 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 January 2019",
}
@Article{Chinini:2019:ACM,
author = "Guilherme Luiz Chinini and Rog{\'e}rio Custodio",
title = "Assessment of a composite method based on selected
density functional theory methods and complete basis
set extrapolation formulas",
journal = j-IJQC,
volume = "119",
number = "10",
pages = "e25892:1--e25892:??",
day = "15",
month = may,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25892",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Mar 28 07:56:20 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 January 2019",
}
@Article{Sanchez:2019:CAE,
author = "Morella S{\'a}nchez and Fernando Ruette",
title = "Calculations of adsorption energies, coadsorptions,
and diffusion barriers of {H} atoms, and the {H$_2$}
formation on a nanographene surface (coronene)",
journal = j-IJQC,
volume = "119",
number = "10",
pages = "e25893:1--e25893:??",
day = "15",
month = may,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25893",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Mar 28 07:56:20 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 January 2019",
}
@Article{Goncalves:2019:NRR,
author = "Mateus A. Gon{\c{c}}alves and Lizandro S. Santos and
Fernando C. Peixoto and Teodorico C. Ramalho",
title = "{NMR} relaxation and relaxivity parameters of {MRI}
probes revealed by optimal wavelet signal compression
of molecular dynamics simulations",
journal = j-IJQC,
volume = "119",
number = "10",
pages = "e25896:1--e25896:??",
day = "15",
month = may,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25896",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Mar 28 07:56:20 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/datacompression.bib;
https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 January 2019",
}
@Article{Anonymous:2019:CIVn,
author = "Anonymous",
title = "Cover Image, Volume 119, Issue 11",
journal = j-IJQC,
volume = "119",
number = "11",
pages = "e25948:1--e25948:??",
day = "5",
month = jun,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25948",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 9 06:14:06 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 April 2019",
}
@Article{Anonymous:2019:IIk,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "119",
number = "11",
pages = "e25740:1--e25740:??",
day = "5",
month = jun,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25740",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 9 06:14:06 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 April 2019",
}
@Article{Rabanal-Leon:2019:RER,
author = "Walter A. Rabanal-Le{\'o}n and William Tiznado and
Luis Alvarez-Thon",
title = "Relativistic effects on the ring current strengths of
the substituted borazine: {B$_3$N$_3$H$_6$ (X =H, F,
Cl, Br, I, At)}",
journal = j-IJQC,
volume = "119",
number = "11",
pages = "e25859:1--e25859:??",
day = "5",
month = jun,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25859",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 9 06:14:06 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "06 December 2018",
}
@Article{Rastogi:2019:ISE,
author = "Anugya Rastogi and Priyanka Rajpoot and Rupali Rastogi
and Udai P. Verma",
title = "Ab-initio study of electronic, optical, thermal, and
transport properties of {Cr$_4$ AlB$_6$}",
journal = j-IJQC,
volume = "119",
number = "11",
pages = "e25897:1--e25897:??",
day = "5",
month = jun,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25897",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 9 06:14:06 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 January 2019",
}
@Article{Alipour:2019:TPV,
author = "Mojtaba Alipour",
title = "Theoretical prediction of valence and {Rydberg}
excited states: {Minnesota} exchange--correlation
functionals vs symmetry adapted cluster-configuration
interaction",
journal = j-IJQC,
volume = "119",
number = "11",
pages = "e25898:1--e25898:??",
day = "5",
month = jun,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25898",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 9 06:14:06 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 January 2019",
}
@Article{Agbaglo:2019:PEC,
author = "Donatus Agbaglo and Ryan C. Fortenberry",
title = "The performance of explicitly correlated methods for
the computation of anharmonic vibrational frequencies",
journal = j-IJQC,
volume = "119",
number = "11",
pages = "e25899:1--e25899:??",
day = "5",
month = jun,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25899",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 9 06:14:06 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 January 2019",
}
@Article{Ullah:2019:ADA,
author = "Saif Ullah and Pablo A. Denis and Fernando Sato",
title = "Adsorption and diffusion of alkali-atoms ({Li}, {Na},
and {K}) on {BeN} dual doped graphene",
journal = j-IJQC,
volume = "119",
number = "11",
pages = "e25900:1--e25900:??",
day = "5",
month = jun,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25900",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 9 06:14:06 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 January 2019",
}
@Article{Guerrero:2019:GRI,
author = "Tom{\'a}s Guerrero and Adri{\'a}n Torices-Saucedo and
Mar{\'\i}a Eugenia Castro and Sergio F.
Ju{\'a}rez-Cerrillo and Francisco J. Mel{\'e}ndez and
Myrna H. Matus and J. Sergio Durand-Niconoff",
title = "Global reactivity indexes and nonparametric statistics
in the study of the proapoptotic activity of
coumarins",
journal = j-IJQC,
volume = "119",
number = "11",
pages = "e25902:1--e25902:??",
day = "5",
month = jun,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25902",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 9 06:14:06 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 January 2019",
}
@Article{Bin:2019:DBP,
author = "Xin Bin and Roya Momen and Tianlv Xu and Steven R.
Kirk and Michael Filatov and Samantha Jenkins",
title = "A {$3$-D} bonding perspective of the factors
influencing the relative stability of the {S$_1$ \slash
S$_0$} conical intersections of the
penta-2,4-dieniminium cation {(PSB3)}",
journal = j-IJQC,
volume = "119",
number = "11",
pages = "e25903:1--e25903:??",
day = "5",
month = jun,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25903",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 9 06:14:06 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 January 2019",
}
@Article{Nakatomi:2019:SIM,
author = "Taiki Nakatomi and Shoichi Koido and Yuya Watabe and
Toshiyuki Takayanagi",
title = "Spin-inversion mechanisms in the reactions of
transition metal cations ({Sc$^+$}, {Ti$^+$}, {V$^+$},
{Cr$^+$}, {Mn$^+$}, {Fe$^+$}, {Co$^+$}, {Ni$^+$}, and
{Cu$^+$}) with {OCS} in the gas phase: a perspective
from automated reaction path search calculations",
journal = j-IJQC,
volume = "119",
number = "11",
pages = "e25908:1--e25908:??",
day = "5",
month = jun,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25908",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 9 06:14:06 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 January 2019",
}
@Article{Hamid:2019:SES,
author = "Aabid Hamid and Ram Kinkar Roy",
title = "Solvent effect on stabilization energy: an approach
based on density functional reactivity theory",
journal = j-IJQC,
volume = "119",
number = "11",
pages = "e25909:1--e25909:??",
day = "5",
month = jun,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25909",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 9 06:14:06 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "02 March 2019",
}
@Article{Zhang:2019:CHH,
author = "Jingru Zhang and Qingze Hu and Qingzhong Li and Steve
Scheiner and Shufeng Liu",
title = "Comparison of $ \sigma $-hole and $ \pi $-hole tetrel
bonds in complexes of borazine with {TH$_3$F} and
{F$_2$TO\slash H$_2$ TO (T = C, Si, Ge)}",
journal = j-IJQC,
volume = "119",
number = "11",
pages = "e25910:1--e25910:??",
day = "5",
month = jun,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25910",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 9 06:14:06 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 February 2019",
}
@Article{Anonymous:2019:CIVo,
author = "Anonymous",
title = "Cover Image, Volume 119, Issue 12",
journal = j-IJQC,
volume = "119",
number = "12",
pages = "e25960:1--e25960:??",
day = "15",
month = jun,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25960",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 9 06:14:07 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 April 2019",
}
@Article{Anonymous:2019:IIl,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "119",
number = "12",
pages = "e25741:1--e25741:??",
day = "15",
month = jun,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25741",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 9 06:14:07 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 April 2019",
}
@Article{Alexeev:2019:SIE,
author = "Yuri Alexeev and Robert Harrison",
title = "Special Issue on Emerging Architectures in
Computational Chemistry",
journal = j-IJQC,
volume = "119",
number = "12",
pages = "e25959:1--e25959:??",
day = "15",
month = jun,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25959",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 9 06:14:07 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 April 2019",
}
@Article{Mironov:2019:MPE,
author = "Vladimir Mironov and Yuri Alexeev and Dmitri G.
Fedorov",
title = "Multithreaded parallelization of the energy and
analytic gradient in the fragment molecular orbital
method",
journal = j-IJQC,
volume = "119",
number = "12",
pages = "e25937:1--e25937:??",
day = "15",
month = jun,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25937",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 9 06:14:07 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
https://www.math.utah.edu/pub/tex/bib/multithreading.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 April 2019",
}
@Article{Wende:2019:OVT,
author = "Florian Wende and Martijn Marsman and Jeongnim Kim and
Fedor Vasilev and Zhengji Zhao and Thomas Steinke",
title = "{OpenMP} in {VASP}: Threading and {SIMD}",
journal = j-IJQC,
volume = "119",
number = "12",
pages = "e25851:1--e25851:??",
day = "15",
month = jun,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25851",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 9 06:14:07 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
https://www.math.utah.edu/pub/tex/bib/pvm.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 December 2018",
}
@Article{Cardamone:2019:FPG,
author = "Salvatore Cardamone and Jonathan R. R. Kimmitt and
Hugh G. A. Burton and Timothy J. Todman and Shurui Li
and Wayne Luk and Alex J. W. Thom",
title = "Field-programmable gate arrays and quantum {Monte
Carlo}: {Power} efficient coprocessing for scalable
high-performance computing",
journal = j-IJQC,
volume = "119",
number = "12",
pages = "e25853:1--e25853:??",
day = "15",
month = jun,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25853",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 9 06:14:07 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 February 2019",
}
@Article{Peng:2019:CCS,
author = "Chong Peng and Justus A. Calvin and Edward F. Valeev",
title = "Coupled-cluster singles, doubles and perturbative
triples with density fitting approximation for
massively parallel heterogeneous platforms",
journal = j-IJQC,
volume = "119",
number = "12",
pages = "e25894:1--e25894:??",
day = "15",
month = jun,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25894",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 9 06:14:07 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 January 2019",
}
@Article{Lyakh:2019:DSV,
author = "Dmitry I. Lyakh",
title = "Domain-specific virtual processors as a portable
programming and execution model for parallel
computational workloads on modern heterogeneous
high-performance computing architectures",
journal = j-IJQC,
volume = "119",
number = "12",
pages = "e25926:1--e25926:??",
day = "15",
month = jun,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25926",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 9 06:14:07 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 March 2019",
}
@Article{Anonymous:2019:CIVp,
author = "Anonymous",
title = "Cover Image, Volume 119, Issue 13",
journal = j-IJQC,
volume = "119",
number = "13",
pages = "e25970:1--e25970:??",
day = "5",
month = jul,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25970",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 9 06:14:07 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 May 2019",
}
@Article{Anonymous:2019:IIm,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "119",
number = "13",
pages = "e25742:1--e25742:??",
day = "5",
month = jul,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25742",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 9 06:14:07 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 May 2019",
}
@Article{Jesus:2019:EFS,
author = "Wanderson S. Jesus and Jorge M. C. Marques and
Frederico V. Prudente and Francisco B. Pereira",
title = "Exploring the first-shell and second-shell structures
arising in the microsolvation of {Li$^+$} by rare
gases",
journal = j-IJQC,
volume = "119",
number = "13",
pages = "e25860:1--e25860:??",
day = "5",
month = jul,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25860",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 9 06:14:07 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 December 2018",
}
@Article{Ramis:2019:DFT,
author = "Rafael Ramis and Rodrigo Casasnovas and Laura
Mari{\~n}o and Juan Frau and Miquel Adrover and
Bartolom{\'e} Vilanova and Nelaine Mora-Diez and
Joaquin Ortega-Castro",
title = "A density functional theory study of the free-radical
scavenging activity of aminoguanidine. {Comparison}
with its reactive carbonyl compound and metal
scavenging activities",
journal = j-IJQC,
volume = "119",
number = "13",
pages = "e25911:1--e25911:??",
day = "5",
month = jul,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25911",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 9 06:14:07 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 February 2019",
}
@Article{Sun:2019:MSI,
author = "Xiaoli Sun and Caiyun Geng and Jilai Li",
title = "Mechanistic study on iron({II})-mediated direct
arylation of benzene with chlorobenzene",
journal = j-IJQC,
volume = "119",
number = "13",
pages = "e25912:1--e25912:??",
day = "5",
month = jul,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25912",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 9 06:14:07 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "07 March 2019",
}
@Article{Wang:2019:FPS,
author = "Xiao Wang and Huazhong Liu and Marko Huttula and
Youhua Luo and Meng Zhang and Wei Cao",
title = "First-principles studies of lithium adsorption and
diffusion on silicene with grain boundaries",
journal = j-IJQC,
volume = "119",
number = "13",
pages = "e25913:1--e25913:??",
day = "5",
month = jul,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25913",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 9 06:14:07 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 February 2019",
}
@Article{Hyers:2019:RWR,
author = "Matthew J. Hyers and Alex M. Fodor and Dominic K.
Bierwisch and Emanuele Curotto",
title = "Re-weighted random series path integral simulations of
molecular clusters: Applications to lithium solvated by
a mixed {Stockmayer} cluster",
journal = j-IJQC,
volume = "119",
number = "13",
pages = "e25915:1--e25915:??",
day = "5",
month = jul,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25915",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 9 06:14:07 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 February 2019",
}
@Article{Luo:2019:IEF,
author = "Qi Luo and Yuxiang Bu",
title = "Intriguing electric field effect on magnetic spin
couplings in dielectron clathrate hydrates",
journal = j-IJQC,
volume = "119",
number = "13",
pages = "e25916:1--e25916:??",
day = "5",
month = jul,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25916",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 9 06:14:07 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 February 2019",
}
@Article{Mohallem:2019:PME,
author = "Jos{\'e} R. Mohallem and Paulo F. G. Velloso and
Antonio F. C. Arapiraca",
title = "Probing molecular environments with a fictitious
isotopic dipole",
journal = j-IJQC,
volume = "119",
number = "13",
pages = "e25917:1--e25917:??",
day = "5",
month = jul,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25917",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 9 06:14:07 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 February 2019",
}
@Article{Petrovic:2019:TSN,
author = "Ivana Petrovi{\'c} and Branislav Milovanovi{\'c} and
Mihajlo Etinski and Milena Petkovi{\'c}",
title = "Theoretical scrutinization of nine benzoic acid
dimers: Stability and energy decomposition analysis",
journal = j-IJQC,
volume = "119",
number = "13",
pages = "e25918:1--e25918:??",
day = "5",
month = jul,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25918",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 9 06:14:07 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 February 2019",
}
@Article{Charistos:2019:ACC,
author = "Nickolas D. Charistos and Peng Jin and Alvaro
Mu{\~n}oz-Castro",
title = "Aromatic character of {O$_h$-C$_{24}$N$_{24}$}. {A}
cavernous nitride fullerene bearing {N$_4$}-macrocycle
motifs",
journal = j-IJQC,
volume = "119",
number = "13",
pages = "e25919:1--e25919:??",
day = "5",
month = jul,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25919",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 9 06:14:07 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 February 2019",
}
@Article{Medvedev:2019:EAV,
author = "Alexander G. Medvedev and Alexey A. Mikhaylov and Ivan
Yu. Chernyshov and Mikhail V. Vener and Ovadia Lev and
Petr V. Prikhodchenko",
title = "Effect of aluminum vacancies on the {H$_2$O$_2$} or
{H$_2$O} interaction with a gamma-{AlOOH} surface. {A}
solid-state {DFT} study",
journal = j-IJQC,
volume = "119",
number = "13",
pages = "e25920:1--e25920:??",
day = "5",
month = jul,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25920",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 9 06:14:07 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 February 2019",
}
@Article{Ferdjaoui:2019:CAA,
author = "M. Ferdjaoui and A. Khodja and F. Benamira and L.
Guechi",
title = "Comment on {``Approximate Analytical Versus Numerical
Solutions of Schr{\"o}dinger Equation Under Molecular
Hua Potential''}",
journal = j-IJQC,
volume = "119",
number = "13",
pages = "e25955:1--e25955:??",
day = "5",
month = jul,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25955",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 9 06:14:07 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
note = "See \cite{Hassanabadi:2012:AAV} and reply
\cite{Hassanabadi:2019:RCA}.",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 April 2019",
}
@Article{Hassanabadi:2019:RCA,
author = "Hassan Hassanabadi and Bentol Hoda Yazarloo and Saber
Zarrinkamar and Mehdi Solaimani",
title = "Reply to comment on {``Approximate analytical versus
numerical solutions of Schr{\"o}dinger equation under
molecular Hua potential''}",
journal = j-IJQC,
volume = "119",
number = "13",
pages = "e25956:1--e25956:??",
day = "5",
month = jul,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25956",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 9 06:14:07 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
note = "See \cite{Hassanabadi:2012:AAV,Ferdjaoui:2019:CAA}.",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 April 2019",
}
@Article{Anonymous:2019:CIVq,
author = "Anonymous",
title = "Cover Image, Volume 119, Issue 14",
journal = j-IJQC,
volume = "119",
number = "14",
pages = "e25988:1--e25988:??",
day = "15",
month = jul,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25988",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 9 06:14:08 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "01 June 2019",
}
@Article{Anonymous:2019:IIn,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "119",
number = "14",
pages = "e25743:1--e25743:??",
day = "15",
month = jul,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25743",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 9 06:14:08 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "01 June 2019",
}
@Article{Gotz:2019:VWE,
author = "Andreas W. G{\"o}tz and Juan I. Rodr{\'\i}guez and
Fray L. Castillo-Alvarado and Daniel E.
Trujillo-Gonz{\'a}lez",
title = "{Van der Waals} effects on structure and optical
properties in organic photovoltaics",
journal = j-IJQC,
volume = "119",
number = "14",
pages = "e25883:1--e25883:??",
day = "15",
month = jul,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25883",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 9 06:14:08 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "03 January 2019",
}
@Article{Yang:2019:ABN,
author = "Le Yang and Ying Li and Debo Hao and Lanlan Li and
Huifen Peng and Peng Jin",
title = "Aggregation behavior and non-covalent
functionalization of borofullerenes {B$_{28}$},
{B$_{38}$}, and {B$_{40}$}: a density functional theory
investigation",
journal = j-IJQC,
volume = "119",
number = "14",
pages = "e25921:1--e25921:??",
day = "15",
month = jul,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25921",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 9 06:14:08 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "04 March 2019",
}
@Article{Majid:2019:FPS,
author = "Abdul Majid and Amber Batool and Salah Ud-Din Khan and
Sajjad Haider",
title = "First-principles study of vibrational properties of
{TiSiO$_4$} clusters",
journal = j-IJQC,
volume = "119",
number = "14",
pages = "e25924:1--e25924:??",
day = "15",
month = jul,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25924",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 9 06:14:08 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 March 2019",
}
@Article{Korona:2019:EPD,
author = "Tatiana Korona and Micha{\l} Chojecki",
title = "Exploring point defects in hexagonal boron-nitrogen
monolayers",
journal = j-IJQC,
volume = "119",
number = "14",
pages = "e25925:1--e25925:??",
day = "15",
month = jul,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25925",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 9 06:14:08 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 March 2019",
}
@Article{Naskar:2019:CID,
author = "Pulak Naskar and Srijeeta Talukder and Subhasree Ghosh
and Pinaki Chaudhury",
title = "Controlling the isomerization dynamics of iodide
acetonitrile dimer complex by optimally designed
electromagnetic field: a wave packet based approach",
journal = j-IJQC,
volume = "119",
number = "14",
pages = "e25927:1--e25927:??",
day = "15",
month = jul,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25927",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 9 06:14:08 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 March 2019",
}
@Article{Ou:2019:BCR,
author = "Jen-Hao Ou and Yew Kam Ho",
title = "Benchmark calculations of {R{\'e}nyi}, {Tsallis}
entropies, and {Onicescu} information energy for ground
state helium using correlated {Hylleraas} wave
functions",
journal = j-IJQC,
volume = "119",
number = "14",
pages = "e25928:1--e25928:??",
day = "15",
month = jul,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25928",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 9 06:14:08 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "01 April 2019",
}
@Article{Muya:2019:TIR,
author = "Jules Tshishimbi Muya and Biswa Ranjan Meher and
Subash Chandra Sahoo and Hoeil Chung",
title = "A theoretical insight into the role of counter anions
and their interactions in {nitropentaamminecobalt(III)}
toward linkage isomerism-induced photochemical motion",
journal = j-IJQC,
volume = "119",
number = "14",
pages = "e25929:1--e25929:??",
day = "15",
month = jul,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25929",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 9 06:14:08 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 March 2019",
}
@Article{Wang:2019:DHM,
author = "Jiajun Wang and Jing Teng and Lizhi Pu and Jing Huang
and Ying Wang and Qunxiang Li",
title = "Double-hole-mediated coupling of anionic dopants in
perovskite {NaNbO$_3$} for efficient solar water
splitting",
journal = j-IJQC,
volume = "119",
number = "14",
pages = "e25930:1--e25930:??",
day = "15",
month = jul,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25930",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 9 06:14:08 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 March 2019",
}
@Article{Limon:2019:SBI,
author = "Patricio Limon and Alan Miralrio and Miguel Castro",
title = "Small binary iron-carbon clusters with persistent high
magnetic moments. {A} theoretical characterization",
journal = j-IJQC,
volume = "119",
number = "14",
pages = "e25932:1--e25932:??",
day = "15",
month = jul,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25932",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 9 06:14:08 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 March 2019",
}
@Article{Kohagen:2019:NIS,
author = "Miriam Kohagen and Frank Uhlig and Jens Smiatek",
title = "On the nature of ion-stabilized cytosine pairs in
{DNA} i-motifs: the importance of charge transfer
processes",
journal = j-IJQC,
volume = "119",
number = "14",
pages = "e25933:1--e25933:??",
day = "15",
month = jul,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25933",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 9 06:14:08 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 March 2019",
}
@Article{Anonymous:2019:CIVr,
author = "Anonymous",
title = "Cover Image, Volume 119, Issue 15",
journal = j-IJQC,
volume = "119",
number = "15",
pages = "e26002:1--e26002:??",
day = "5",
month = aug,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26002",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 9 06:14:08 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 June 2019",
}
@Article{Anonymous:2019:IIo,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "119",
number = "15",
pages = "e25744:1--e25744:??",
day = "5",
month = aug,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25744",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 9 06:14:08 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 June 2019",
}
@Article{Li:2019:SBB,
author = "Da-Zhi Li and Lin-Yan Feng and Ling Pei and Ming-Zhi
Song and Li-Juan Zhang and Hui Wang and Hua-Jin Zhai",
title = "Structures and bonding of {B$_4$O$_5$} and
{B$_4$O$_5^-$} clusters: Emergence of boroxol ring and
competition between rhombic {B$_2$O$_2$} and hexagonal
{B$_3$O$_3$} cores",
journal = j-IJQC,
volume = "119",
number = "15",
pages = "e25907:1--e25907:??",
day = "5",
month = aug,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25907",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 9 06:14:08 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "05 February 2019",
}
@Article{Attia:2019:STU,
author = "Amr A. A. Attia and Alexandru Lupan and R. Bruce
King",
title = "Segregation of tetracarbon units in low-energy
tetracarbindane structures: Major differences from
their aluminum and gallium analogs",
journal = j-IJQC,
volume = "119",
number = "15",
pages = "e25934:1--e25934:??",
day = "5",
month = aug,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25934",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 9 06:14:08 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 March 2019",
}
@Article{Melo:2019:RCE,
author = "Juan I. Melo and Alejandro F. Maldonado",
title = "Relativistic corrections to the electric field
gradient given by linear response elimination of the
small component formalism",
journal = j-IJQC,
volume = "119",
number = "15",
pages = "e25935:1--e25935:??",
day = "5",
month = aug,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25935",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 9 06:14:08 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 March 2019",
}
@Article{Jiang:2019:EEC,
author = "Yue Jiang and Cuihong Wang",
title = "Endohedral and exohedral complexes of $1$-benzene with
carbon nanotubes and high-density assembly of multiple
benzenes inside of a carbon nanotube",
journal = j-IJQC,
volume = "119",
number = "15",
pages = "e25936:1--e25936:??",
day = "5",
month = aug,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25936",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 9 06:14:08 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 March 2019",
}
@Article{Li:2019:DPR,
author = "Ming-Yang Li and Hang Yin and Ming-Yue Sui and Fei
Wang and Yan-Hui Liu and Guang-Yan Sun",
title = "In-depth probe of researching interfacial charge
transfer process for organic solar cells: a promising
bisadduct fullerene derivatives acceptor",
journal = j-IJQC,
volume = "119",
number = "15",
pages = "e25938:1--e25938:??",
day = "5",
month = aug,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25938",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 9 06:14:08 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 March 2019",
}
@Article{Banerjee:2019:SEN,
author = "Paramita Banerjee and Kaushik Hatua and Avijit Mondal
and Prasanta K. Nandi",
title = "Substituent effects at nitrogen\slash phosphorus atoms
of dialkaline earth metal complexes: Excess electron
and large second-hyperpolarizability",
journal = j-IJQC,
volume = "119",
number = "15",
pages = "e25939:1--e25939:??",
day = "5",
month = aug,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25939",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 9 06:14:08 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "09 April 2019",
}
@Article{Li:2019:SBR,
author = "Zhuo Zhe Li and Mei Wen and An Yong Li",
title = "Stability and bonding in rare gas inserted
interhalogens {FRgXF$_n$} ({X} = {Br} and {I}, $n$ = 0
and 2)",
journal = j-IJQC,
volume = "119",
number = "15",
pages = "e25940:1--e25940:??",
day = "5",
month = aug,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25940",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 9 06:14:08 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 March 2019",
}
@Article{Peng:2019:CIC,
author = "Suoping Peng and Shaohui Zheng",
title = "A computational investigation on core-expanded
subphthalocyanines",
journal = j-IJQC,
volume = "119",
number = "15",
pages = "e25942:1--e25942:??",
day = "5",
month = aug,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25942",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 9 06:14:08 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "08 April 2019",
}
@Article{Pan:2019:CCD,
author = "Yong Pan",
title = "{Cr} concentration driving the structural, mechanical,
and thermodynamic properties of {Cr--Al} compounds from
first-principles calculations",
journal = j-IJQC,
volume = "119",
number = "15",
pages = "e25943:1--e25943:??",
day = "5",
month = aug,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25943",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 9 06:14:08 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "06 April 2019",
}
@Article{Franchini:2019:VBD,
author = "Davide Franchini and Alessandro Genoni and Federico
Dapiaggi and Stefano Pieraccini and Maurizio Sironi",
title = "A valence bond description of the bromine halogen
bond",
journal = j-IJQC,
volume = "119",
number = "15",
pages = "e25946:1--e25946:??",
day = "5",
month = aug,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25946",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 9 06:14:08 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "01 April 2019",
}
@Article{Anonymous:2019:CIVs,
author = "Anonymous",
title = "Cover Image, Volume 119, Issue 16",
journal = j-IJQC,
volume = "119",
number = "16",
pages = "e26011:1--e26011:??",
day = "15",
month = aug,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26011",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 9 06:14:08 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 June 2019",
}
@Article{Anonymous:2019:IIp,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "119",
number = "16",
pages = "e25745:1--e25745:??",
day = "15",
month = aug,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25745",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 9 06:14:08 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 June 2019",
}
@Article{Xu:2019:TTD,
author = "Feng Xu",
title = "Tunneling time in driven double-well system using
entangled molecular dynamics method",
journal = j-IJQC,
volume = "119",
number = "16",
pages = "e25854:1--e25854:??",
day = "15",
month = aug,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25854",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 9 06:14:08 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 December 2018",
}
@Article{Mukherjee:2019:TSR,
author = "Bijit Mukherjee and K. R. Shamasundar and Satrajit
Adhikari and Michael Baer",
title = "Topological studies related to molecular systems
formed during the {Big Bang}: {H$_3^+$} as an example",
journal = j-IJQC,
volume = "119",
number = "16",
pages = "e25949:1--e25949:??",
day = "15",
month = aug,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25949",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 9 06:14:08 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 April 2019",
}
@Article{Barysz:2019:RCA,
author = "Maria Barysz and Ivan Cernus{\'a}k and Vladimir
Kell{\"o}",
title = "Relativistic calculations of {AuSi$^+$} and
{AuSi$^-$}",
journal = j-IJQC,
volume = "119",
number = "16",
pages = "e25951:1--e25951:??",
day = "15",
month = aug,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25951",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 9 06:14:08 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 April 2019",
}
@Article{Medina:2019:NEN,
author = "Leidy Y. Medina and Francisco N{\'u}{\~n}ez-Zarur and
Jhon F. P{\'e}rez-Torres",
title = "Nonadiabatic effects in the nuclear probability and
flux densities through the fractional {Schr{\"o}dinger}
equation",
journal = j-IJQC,
volume = "119",
number = "16",
pages = "e25952:1--e25952:??",
day = "15",
month = aug,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25952",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 9 06:14:08 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 April 2019",
}
@Article{Kraus:2019:VAC,
author = "Peter Kraus and Irmgard Frank",
title = "Validating additive correction schemes against
gradient-based extrapolations",
journal = j-IJQC,
volume = "119",
number = "16",
pages = "e25953:1--e25953:??",
day = "15",
month = aug,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25953",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 9 06:14:08 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "05 April 2019",
}
@Article{Bin:2019:NGQ,
author = "Xin Bin and Alireza Azizi and Tianlv Xu and Steven R.
Kirk and Michael Filatov and Samantha Jenkins",
title = "Next-generation quantum theory of atoms in molecules
for the photochemical ring-opening reactions of
oxirane",
journal = j-IJQC,
volume = "119",
number = "16",
pages = "e25957:1--e25957:??",
day = "15",
month = aug,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25957",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 9 06:14:08 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 April 2019",
}
@Article{Tzeli:2019:TSP,
author = "Demeter Tzeli and Ioannis D. Petsalakis and Giannoula
Theodorakopoulos",
title = "Theoretical study of the photophysical processes of a
styryl-bodipy derivative eliciting an {AND} molecular
logic gate response",
journal = j-IJQC,
volume = "119",
number = "16",
pages = "e25958:1--e25958:??",
day = "15",
month = aug,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25958",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 9 06:14:08 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 April 2019",
}
@Article{Chen:2019:PHM,
author = "Jiatian Chen and Le Yang and Ying Li and Qinghua Hou
and Lanlan Li and Peng Jin",
title = "Pentapnictogen heterocyclic monoanions: Structure,
stability, and aromaticity",
journal = j-IJQC,
volume = "119",
number = "16",
pages = "e25961:1--e25961:??",
day = "15",
month = aug,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25961",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 9 06:14:08 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 April 2019",
}
@Article{Li:2019:IPS,
author = "Xin Li and Wanling Shen",
title = "The influence of pore structure on reaction mechanism
of propylene dimerization in zeolite: a theoretical
viewpoint",
journal = j-IJQC,
volume = "119",
number = "16",
pages = "e25962:1--e25962:??",
day = "15",
month = aug,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25962",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 9 06:14:08 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 April 2019",
}
@Article{Sen:2019:PSD,
author = "Anik Sen and Axel Gro{\ss}",
title = "Promising sensitizers for dye sensitized solar cells:
a comparison of {Ru(II)} with other earth's scarce and
abundant metal polypyridine complexes",
journal = j-IJQC,
volume = "119",
number = "16",
pages = "e25963:1--e25963:??",
day = "15",
month = aug,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25963",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 9 06:14:08 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "03 May 2019",
}
@Article{Anonymous:2019:CIVt,
author = "Anonymous",
title = "Cover Image, Volume 119, Issue 17",
journal = j-IJQC,
volume = "119",
number = "17",
pages = "e26023:1--e26023:??",
day = "5",
month = sep,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26023",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 9 06:14:09 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 July 2019",
}
@Article{Anonymous:2019:IIq,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "119",
number = "17",
pages = "e25746:1--e25746:??",
day = "5",
month = sep,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25746",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 9 06:14:09 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 July 2019",
}
@Article{Petsis:2019:TSM,
author = "George Petsis and Zoi Salta and Agnie Mylona Kosmas
and Oscar N. Ventura",
title = "Theoretical study of the microhydration of $1$-chloro
and $2$-chloro ethanol as a clue for their relative
propensity toward dehalogenation",
journal = j-IJQC,
volume = "119",
number = "17",
pages = "e25931:1--e25931:??",
day = "5",
month = sep,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25931",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 9 06:14:09 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 March 2019",
}
@Article{Ghosh:2019:CAT,
author = "Piu Ghosh and Debraj Nath",
title = "Complexity analysis of two families of orthogonal
functions",
journal = j-IJQC,
volume = "119",
number = "17",
pages = "e25964:1--e25964:??",
day = "5",
month = sep,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25964",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 9 06:14:09 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "06 May 2019",
}
@Article{Artyukova:2019:AHP,
author = "Svetlana Artyukova and Konstantin Sveshnikov and
Andrey Tolokonnikov",
title = "Atomic {H} over plane: Effective potential and level
reconstruction",
journal = j-IJQC,
volume = "119",
number = "17",
pages = "e25965:1--e25965:??",
day = "5",
month = sep,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25965",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 9 06:14:09 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 May 2019",
}
@Article{Rezaeian:2019:TSI,
author = "Mojtaba Rezaeian and Mohammad Izadyar",
title = "Theoretical study on ionic liquids based on
{DBUH$^+$}: {Molecular} engineering and hydrogen bond
evaluation",
journal = j-IJQC,
volume = "119",
number = "17",
pages = "e25966:1--e25966:??",
day = "5",
month = sep,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25966",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 9 06:14:09 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 May 2019",
}
@Article{Nabi:2019:ICL,
author = "Fathola A. Nabi and Alireza Shayesteh",
title = "Ab initio calculations on low-lying electronic states
of {PdH}",
journal = j-IJQC,
volume = "119",
number = "17",
pages = "e25967:1--e25967:??",
day = "5",
month = sep,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25967",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 9 06:14:09 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 May 2019",
}
@Article{Li:2019:MDK,
author = "Shuchao Li and Wanting Sun and Shujing Wang",
title = "Multiplicative degree-{Kirchhoff} index and number of
spanning trees of a zigzag polyhex nanotube {TUHC}$ [2
n, 2] $",
journal = j-IJQC,
volume = "119",
number = "17",
pages = "e25969:1--e25969:??",
day = "5",
month = sep,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25969",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 9 06:14:09 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 May 2019",
}
@Article{Liu:2019:NST,
author = "Jia-Bao Liu and Jing Zhao and Zhongxun Zhu",
title = "On the number of spanning trees and normalized
{Laplacian} of linear octagonal-quadrilateral
networks",
journal = j-IJQC,
volume = "119",
number = "17",
pages = "e25971:1--e25971:??",
day = "5",
month = sep,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25971",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 9 06:14:09 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 May 2019",
}
@Article{Asha:2019:ESS,
author = "Suseeladevi Asha and Kunduchi Periya Vijayalakshmi and
Benny K. George",
title = "Electronic structural studies of pyrrolidinium-based
ionic liquids for electrochemical application",
journal = j-IJQC,
volume = "119",
number = "17",
pages = "e25972:1--e25972:??",
day = "5",
month = sep,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25972",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 9 06:14:09 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 May 2019",
}
@Article{Ghalavand:2019:OCU,
author = "Ali Ghalavand and Ali R. Ashrafi",
title = "Ordering chemical unicyclic graphs by {Wiener}
polarity index",
journal = j-IJQC,
volume = "119",
number = "17",
pages = "e25973:1--e25973:??",
day = "5",
month = sep,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25973",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 9 06:14:09 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 May 2019",
}
@Article{Espinosa-Torres:2019:TSE,
author = "N{\'e}stor David Espinosa-Torres and Alfredo
Guill{\'e}n-L{\'o}pez and Javier
Mart{\'\i}nez-Ju{\'a}rez and Jos{\'e} {\'A}lvaro David
Hern{\'a}ndez de la Luz and {\'A}ngel Pedro
Rodr{\'\i}guez-Victoria and Jes{\'u}s Mu{\~n}iz",
title = "Theoretical study on the electronic structure nature
of single and double walled carbon nanotubes and its
role on the electron transport",
journal = j-IJQC,
volume = "119",
number = "17",
pages = "e25974:1--e25974:??",
day = "5",
month = sep,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25974",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 9 06:14:09 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 May 2019",
}
@Article{Anonymous:2019:CIVu,
author = "Anonymous",
title = "Cover Image, Volume 119, Issue 18",
journal = j-IJQC,
volume = "119",
number = "18",
pages = "e26024:1--e26024:??",
day = "15",
month = sep,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26024",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 9 06:14:09 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 July 2019",
}
@Article{Anonymous:2019:IIr,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "119",
number = "18",
pages = "e25747:1--e25747:??",
day = "15",
month = sep,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25747",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 9 06:14:09 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 July 2019",
}
@Article{Mammino:2019:DMP,
author = "Liliana Mammino and Luis Alvarez-Thon",
title = "Different mutual positions of double bonds in open
carbon chains and corresponding information from
magnetically induced current densities",
journal = j-IJQC,
volume = "119",
number = "18",
pages = "e25941:1--e25941:??",
day = "15",
month = sep,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25941",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 9 06:14:09 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 March 2019",
}
@Article{Ullah:2019:MBA,
author = "Saif Ullah and Pablo A. Denis and Fernando Sato",
title = "Monolayer boron-arsenide as a perfect anode for
alkali-based batteries with large storage capacities
and fast mobilities",
journal = j-IJQC,
volume = "119",
number = "18",
pages = "e25975:1--e25975:??",
day = "15",
month = sep,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25975",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 9 06:14:09 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 May 2019",
}
@Article{Xin:2019:SUK,
author = "Jing-fan Xin and Xiao-xu Bo and Yi-hong Ding",
title = "Structurally uneasy but kinetically stable nitrogens
in 1,3-disubstituted cyclotetrazenes: Viable
high-energy-density materials",
journal = j-IJQC,
volume = "119",
number = "18",
pages = "e25976:1--e25976:??",
day = "15",
month = sep,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25976",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 9 06:14:09 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 May 2019",
}
@Article{Dehesa:2019:SEH,
author = "Jes{\'u}s S. Dehesa and Elena D. Belega and Irene V.
Toranzo and Alexander I. Aptekarev",
title = "The {Shannon} entropy of high-dimensional hydrogenic
and harmonic systems",
journal = j-IJQC,
volume = "119",
number = "18",
pages = "e25977:1--e25977:??",
day = "15",
month = sep,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25977",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 9 06:14:09 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 May 2019",
}
@Article{Dong:2019:RSE,
author = "Caixia Dong and Limin Han and Jucai Yang and Lin
Cheng",
title = "Revisiting the structural and electronic properties of
neutral, mono- and di-anionic titanium-doped silicon
clusters {TiSi$_n^{0 / - / 2-}$} ($n$ = 6--16)",
journal = j-IJQC,
volume = "119",
number = "18",
pages = "e25978:1--e25978:??",
day = "15",
month = sep,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25978",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 9 06:14:09 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 May 2019",
}
@Article{Manzoor:2019:EED,
author = "Taniya Manzoor and Saba Niaz and Altaf Hussain
Pandith",
title = "Exploring the effect of different coumarin donors on
the optical and photovoltaic properties of azo-bridged
push-pull systems: a theoretical approach",
journal = j-IJQC,
volume = "119",
number = "18",
pages = "e25979:1--e25979:??",
day = "15",
month = sep,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25979",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 9 06:14:09 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 May 2019",
}
@Article{Zeroual:2019:MSM,
author = "Abdellah Zeroual and Mar R{\'\i}os-Guti{\'e}rrez and
Mohammed {El Idrissi} and Habib {El Alaoui El
Abdallaoui} and Luis R. Domingo",
title = "An {MEDT} study of the mechanism and selectivities of
the $ [3 + 2] $ cycloaddition reaction of tomentosin
with benzonitrile oxide",
journal = j-IJQC,
volume = "119",
number = "18",
pages = "e25980:1--e25980:??",
day = "15",
month = sep,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25980",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 9 06:14:09 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 May 2019",
}
@Article{Dutta:2019:EIM,
author = "Sayantan Dutta and Amar N. Sil and Jayanta K. Saha and
Tapan K. Mukherjee",
title = "Extensive investigations for metastable-bound and
resonance {$^3$F$^e$} states of {He} atom",
journal = j-IJQC,
volume = "119",
number = "18",
pages = "e25981:1--e25981:??",
day = "15",
month = sep,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25981",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 9 06:14:09 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "04 June 2019",
}
@Article{Bhattacharya:2019:EEW,
author = "Labanya Bhattacharya and Smruti R. Sahoo and Sagar
Sharma and Sridhar Sahu",
title = "Effect of electron-withdrawing groups on photovoltaic
performance of thiophene-vinyl-thiophene derivative and
benzochalcogenadiazole based copolymers: a
computational study",
journal = j-IJQC,
volume = "119",
number = "18",
pages = "e25982:1--e25982:??",
day = "15",
month = sep,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25982",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 9 06:14:09 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 May 2019",
}
@Article{Tecmer:2019:MES,
author = "Pawe{\l} Tecmer and Katharina Boguslawski and Mateusz
Borkowski and Piotr S. Zuchowski and Dariusz Kedziera",
title = "Modeling the electronic structures of the ground and
excited states of the ytterbium atom and the ytterbium
dimer: a modern quantum chemistry perspective",
journal = j-IJQC,
volume = "119",
number = "18",
pages = "e25983:1--e25983:??",
day = "15",
month = sep,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25983",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 9 06:14:09 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "08 June 2019",
}
@Article{Anonymous:2019:CIVv,
author = "Anonymous",
title = "Cover Image, Volume 119, Issue 19",
journal = j-IJQC,
volume = "119",
number = "19",
pages = "e26031:1--e26031:??",
day = "5",
month = oct,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26031",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 9 06:14:09 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 August 2019",
}
@Article{Anonymous:2019:IIs,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "119",
number = "19",
pages = "e25748:1--e25748:??",
day = "5",
month = oct,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25748",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 9 06:14:09 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 August 2019",
}
@Article{Lehtola:2019:RNR,
author = "Susi Lehtola",
title = "A review on non-relativistic, fully numerical
electronic structure calculations on atoms and diatomic
molecules",
journal = j-IJQC,
volume = "119",
number = "19",
pages = "e25968:1--e25968:??",
day = "5",
month = oct,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25968",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 9 06:14:09 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 May 2019",
}
@Article{Lehtola:2019:FNHa,
author = "Susi Lehtola",
title = "Fully numerical {Hartree--Fock} and density functional
calculations. {I}. {Atoms}",
journal = j-IJQC,
volume = "119",
number = "19",
pages = "e25945:1--e25945:??",
day = "5",
month = oct,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25945",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 9 06:14:09 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 April 2019",
}
@Article{Lehtola:2019:FNHb,
author = "Susi Lehtola",
title = "Fully numerical {Hartree--Fock} and density functional
calculations. {II}. {Diatomic} molecules",
journal = j-IJQC,
volume = "119",
number = "19",
pages = "e25944:1--e25944:??",
day = "5",
month = oct,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25944",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 9 06:14:09 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 April 2019",
}
@Article{Laguna:2019:EKL,
author = "Humberto G. Laguna and Sa{\'u}l J. C. Salazar and
Robin P. Sagar",
title = "Entropic {Kullback--Leibler} type distance measures
for quantum distributions",
journal = j-IJQC,
volume = "119",
number = "19",
pages = "e25984:1--e25984:??",
day = "5",
month = oct,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25984",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 9 06:14:09 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 May 2019",
}
@Article{Adjieufack:2019:HEB,
author = "Abel I. Adjieufack and Maraf Mbah Bake and Joseph
Ketcha Mbadcam and Ibrahim Mbouombouo Ndassa and Juan
Andr{\'e}s and M{\'o}nica Oliva and Vicent S. Safont",
title = "How effectively bonding evolution theory retrieves and
visualizes curly arrows: the cycloaddition reaction of
cyclic nitrones",
journal = j-IJQC,
volume = "119",
number = "19",
pages = "e25985:1--e25985:??",
day = "5",
month = oct,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25985",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 9 06:14:09 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 May 2019",
}
@Article{Reina:2019:BMM,
author = "Miguel Reina and William T. Wallace and Richard B.
Wyrwas and Robert L. Whetten and Ana Mart{\'\i}nez",
title = "Binding of multiple {SO$_2$} molecules to small gold
cluster anions ({Au$_N^-$}, {Au$_N$OH$^-$}, {$N$} =
1--8)",
journal = j-IJQC,
volume = "119",
number = "19",
pages = "e25987:1--e25987:??",
day = "5",
month = oct,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25987",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 9 06:14:09 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "09 June 2019",
}
@Article{Wen:2019:TPN,
author = "Mei Wen and Zhuo Zhe Li and An Yong Li",
title = "Theoretical predictions of the nitrogen heterocyclic
compounds with metal and noble gas (metal = {Cu}, {Ag},
{Au})",
journal = j-IJQC,
volume = "119",
number = "19",
pages = "e25990:1--e25990:??",
day = "5",
month = oct,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25990",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 9 06:14:09 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "03 June 2019",
}
@Article{Onate:2019:FIU,
author = "Clement A. Onate and Michael C. Onyeaju and Akpan N.
Ikot and Osarodion Ebomwonyi and John O. A. Idiodi",
title = "{Fisher} information and uncertainty relations for
potential family",
journal = j-IJQC,
volume = "119",
number = "19",
pages = "e25991:1--e25991:??",
day = "5",
month = oct,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25991",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 9 06:14:09 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 July 2019",
}
@Article{Haynes:2019:IMS,
author = "Caleb A. Haynes and Serafin Lopez and Kyle A. Beran",
title = "Investigation into the molecular structure and
energetic stability of endohedral and exohedral
metallofullerene derivatives of {C$_{24}$}",
journal = j-IJQC,
volume = "119",
number = "19",
pages = "e25992:1--e25992:??",
day = "5",
month = oct,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25992",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 9 06:14:09 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 June 2019",
}
@Article{Mirzaie-Khalilabadi:2019:NCD,
author = "Elahe Mirzaie-Khalilabadi and Maryam Dehestani",
title = "Nonadiabatic coupling and diabatic electronic
population dynamics on {1$^1$A$_2$} and {1$^1$B$_1$}
states of ozone molecule",
journal = j-IJQC,
volume = "119",
number = "19",
pages = "e25993:1--e25993:??",
day = "5",
month = oct,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25993",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 9 06:14:09 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 June 2019",
}
@Article{Anonymous:2019:CIVw,
author = "Anonymous",
title = "Cover Image, Volume 119, Issue 20",
journal = j-IJQC,
volume = "119",
number = "20",
pages = "e26049:1--e26049:??",
day = "15",
month = oct,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26049",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 9 06:14:10 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "01 September 2019",
}
@Article{Anonymous:2019:IIt,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "119",
number = "20",
pages = "e25749:1--e25749:??",
day = "15",
month = oct,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25749",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 9 06:14:10 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "01 September 2019",
}
@Article{Srivastava:2019:CAE,
author = "Ambrish Kumar Srivastava",
title = "{CO$_2$}-activation and enhanced capture by
{C$_6$Li$_6$}: a density functional approach",
journal = j-IJQC,
volume = "119",
number = "20",
pages = "e25904:1--e25904:??",
day = "15",
month = oct,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25904",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 9 06:14:10 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 January 2019",
}
@Article{Alipour:2019:OES,
author = "Mojtaba Alipour",
title = "Oxidation energies of shuttle molecules candidates in
lithium-ion batteries from double-hybrid models",
journal = j-IJQC,
volume = "119",
number = "20",
pages = "e25950:1--e25950:??",
day = "15",
month = oct,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25950",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 9 06:14:10 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 April 2019",
}
@Article{Khordad:2019:MPT,
author = "Reza Khordad and Behrooz Vaseghi",
title = "Magnetic properties in three electrons under {Rashba}
spin-orbit interaction and magnetic field",
journal = j-IJQC,
volume = "119",
number = "20",
pages = "e25994:1--e25994:??",
day = "15",
month = oct,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25994",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 9 06:14:10 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "08 June 2019",
}
@Article{Buglak:2019:PAS,
author = "Andrey A. Buglak and Vladimir A. Pomogaev and Alexei
I. Kononov",
title = "Predicting absorption spectra of silver-ligand
complexes",
journal = j-IJQC,
volume = "119",
number = "20",
pages = "e25995:1--e25995:??",
day = "15",
month = oct,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25995",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 9 06:14:10 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 June 2019",
}
@Article{Fuster:2019:ACC,
author = "Franck Fuster and Patrick Chaquin",
title = "Analysis of carbon-carbon bonding in small
hydrocarbons and dicarbon using dynamic orbital forces:
Bond energies and sigma\slash pi partition.
{Comparison} with sila compounds",
journal = j-IJQC,
volume = "119",
number = "20",
pages = "e25996:1--e25996:??",
day = "15",
month = oct,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25996",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 9 06:14:10 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 June 2019",
}
@Article{Choluj:2019:EPM,
author = "Marta Cho{\l}uj and Wojciech Bartkowiak",
title = "Electric properties of molecules confined by the
spherical harmonic potential",
journal = j-IJQC,
volume = "119",
number = "20",
pages = "e25997:1--e25997:??",
day = "15",
month = oct,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25997",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 9 06:14:10 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 June 2019",
}
@Article{Saha:2019:NBH,
author = "Bapan Saha and Himakshi Sharma and Pradip Kr.
Bhattacharyya",
title = "Nonclassical {B-H$_b$} \dottedbond $ \pi $ interaction
in diborane\dottedbond localized-$ \pi $ sandwiches: a
{DFT-D3} study",
journal = j-IJQC,
volume = "119",
number = "20",
pages = "e25998:1--e25998:??",
day = "15",
month = oct,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25998",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 9 06:14:10 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 June 2019",
}
@Article{Orenha:2019:HDP,
author = "Renato P. Orenha and Sergio E. Galembeck",
title = "How does the {pH} influences the {Ru--NO} coordination
compounds?",
journal = j-IJQC,
volume = "119",
number = "20",
pages = "e25999:1--e25999:??",
day = "15",
month = oct,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25999",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 9 06:14:10 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 June 2019",
}
@Article{Anonymous:2019:CIVx,
author = "Anonymous",
title = "Cover Image, Volume 119, Issue 21",
journal = j-IJQC,
volume = "119",
number = "21",
pages = "e26050:1--e26050:??",
day = "5",
month = nov,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26050",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 9 06:14:10 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 September 2019",
}
@Article{Anonymous:2019:IIu,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "119",
number = "21",
pages = "e25750:1--e25750:??",
day = "5",
month = nov,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25750",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 9 06:14:10 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 September 2019",
}
@Article{Monge-Palacios:2019:FAC,
author = "Manuel Monge-Palacios and Edwing Grajales-Gonz{\'a}lez
and Subram M. Sarathy",
title = "Formic acid catalyzed keto-enol tautomerizations for
{C$_2$} and {C$_3$} enols: {Implications} in
atmospheric and combustion chemistry",
journal = j-IJQC,
volume = "119",
number = "21",
pages = "e25954:1--e25954:??",
day = "5",
month = nov,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25954",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 9 06:14:10 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "09 April 2019",
}
@Article{Hajji:2019:CFP,
author = "Melek Hajji and Hasan Mtiraoui and Nesrine Amiri and
Moncef Msaddek and Taha Guerfel",
title = "Crystallographic and first-principles density
functional theory study on the structure, noncovalent
interactions, and chemical reactivity of
1,5-benzodiazepin-$2$-ones derivatives",
journal = j-IJQC,
volume = "119",
number = "21",
pages = "e26000:1--e26000:??",
day = "5",
month = nov,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26000",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 9 06:14:10 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 June 2019",
}
@Article{Afonin:2019:BCI,
author = "Andrei V. Afonin and Alexander V. Vashchenko",
title = "Benchmark calculations of intramolecular hydrogen bond
energy based on molecular tailoring and function-based
approaches: Developing hybrid approach",
journal = j-IJQC,
volume = "119",
number = "21",
pages = "e26001:1--e26001:??",
day = "5",
month = nov,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26001",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 9 06:14:10 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 June 2019",
}
@Article{Alexandrou:2019:EFD,
author = "Eleni I. Alexandrou and Axel Gro{\ss} and Naoum C.
Bacalis",
title = "Electronic factors determining the methane bond
breaking process on small aluminum clusters",
journal = j-IJQC,
volume = "119",
number = "21",
pages = "e26003:1--e26003:??",
day = "5",
month = nov,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26003",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 9 06:14:10 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 June 2019",
}
@Article{Chen:2019:SJD,
author = "Wei-Hong Chen and Hui-Min He and Ying Li and Hui Yang
and Jia-Yuan Liu and Dan Yu and Di Wu and Zhong-Jun
Zhou and Wei-Ming Sun and Feng-Long Gu and Zhi-Ru Li",
title = "Small {Janus} dimer as electric field manipulated
molecular clam switch and electric information storage
unit",
journal = j-IJQC,
volume = "119",
number = "21",
pages = "e26005:1--e26005:??",
day = "5",
month = nov,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26005",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 9 06:14:10 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 June 2019",
}
@Article{Tratnik:2019:CWS,
author = "Niko Tratnik",
title = "Computing weighted {Szeged} and {PI} indices from
quotient graphs",
journal = j-IJQC,
volume = "119",
number = "21",
pages = "e26006:1--e26006:??",
day = "5",
month = nov,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26006",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 9 06:14:10 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 June 2019",
}
@Article{Stemmle:2019:QEC,
author = "Christian Stemmle and Beate Paulus",
title = "Quantification of electron correlation effects:
{Quantum Information Theory} vs {Method of
Increments}",
journal = j-IJQC,
volume = "119",
number = "21",
pages = "e26007:1--e26007:??",
day = "5",
month = nov,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26007",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 9 06:14:10 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 June 2019",
}
@Article{Kopec:2019:VTA,
author = "Sabine Kopec and Emilio Mart{\'\i}nez-N{\'u}{\~n}ez
and Juan Soto and Daniel Pel{\'a}ez",
title = "{vdW-TSSCDS} --- an automated and global procedure for
the computation of stationary points on intermolecular
potential energy surfaces",
journal = j-IJQC,
volume = "119",
number = "21",
pages = "e26008:1--e26008:??",
day = "5",
month = nov,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26008",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 9 06:14:10 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 July 2019",
}
@Article{Anonymous:2019:CIVy,
author = "Anonymous",
title = "Cover Image, Volume 119, Issue 22",
journal = j-IJQC,
volume = "119",
number = "22",
pages = "e26063:1--e26063:??",
day = "15",
month = nov,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26063",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Nov 30 07:05:59 MST 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 October 2019",
}
@Article{Anonymous:2019:IIv,
author = "Anonymous",
title = "Issue {Information}",
journal = j-IJQC,
volume = "119",
number = "22",
pages = "e25751:1--e25751:??",
day = "15",
month = nov,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25751",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Nov 30 07:05:59 MST 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 October 2019",
}
@Article{Kaur:2019:CBB,
author = "Sarabjeet Kaur and Purshotam Sharma",
title = "Cyanoacetaldehyde as a building block for prebiotic
formation of pyrimidines",
journal = j-IJQC,
volume = "119",
number = "22",
pages = "e25886:1--e25886:??",
day = "15",
month = nov,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25886",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Nov 30 07:05:59 MST 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "01 February 2019",
}
@Article{Senami:2019:EEC,
author = "Masato Senami and Shunji Matsunaga",
title = "The effect of electric current on chemical bonding of
hydrogen adsorption on an aluminum nanowire",
journal = j-IJQC,
volume = "119",
number = "22",
pages = "e26004:1--e26004:??",
day = "15",
month = nov,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26004",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Nov 30 07:05:59 MST 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 June 2019",
}
@Article{Milovanovic:2019:TEI,
author = "Branislav Milovanovi{\'c} and Milan Milovanovi{\'c}
and Suzana Velickovi{\'c} and Filip Veljkovi{\'c} and
Aleksandra Peri{\'c}-Gruji{\'c} and Stanka
Jerosimi{\'c}",
title = "Theoretical and experimental investigation of geometry
and stability of small potassium-iodide {K$_n$I} ($ n =
2$--$6$) clusters",
journal = j-IJQC,
volume = "119",
number = "22",
pages = "e26009:1--e26009:??",
day = "15",
month = nov,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26009",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Nov 30 07:05:59 MST 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 June 2019",
}
@Article{Wan:2019:UBI,
author = "Di Wan and Huidong Li and Liming Shi and Xueke Wu and
Qunchao Fan and Hao Feng and Robert Bruce King and
Henry F. {Schaefer III}",
title = "Unsaturation in binuclear iron carbonyl complexes of
the split $ (3 + 2) $ five-electron donor hydrocarbon
ligand bicyclo[3.2.1]octa-2,6-dien-$4$-yl: Role of
agostic hydrogen atoms",
journal = j-IJQC,
volume = "119",
number = "22",
pages = "e26010:1--e26010:??",
day = "15",
month = nov,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26010",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Nov 30 07:05:59 MST 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 June 2019",
}
@Article{Kumar:2019:NAP,
author = "Aditya Kumar and Ajeet Singh and Animesh K. Ojha",
title = "A new approach to predict the formation of {$3$D}
hybrid organic-inorganic perovskites",
journal = j-IJQC,
volume = "119",
number = "22",
pages = "e26012:1--e26012:??",
day = "15",
month = nov,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26012",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Nov 30 07:05:59 MST 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 June 2019",
}
@Article{Lopez-Sosa:2019:NCD,
author = "Luis L{\'o}pez-Sosa and Heriberto Cruz-Mart{\'\i}nez
and Omar Solorza-Feria and Patrizia Calaminici",
title = "Nickel and copper doped palladium clusters from a
first-principles perspective",
journal = j-IJQC,
volume = "119",
number = "22",
pages = "e26013:1--e26013:??",
day = "15",
month = nov,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26013",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Nov 30 07:05:59 MST 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 July 2019",
}
@Article{Asha:2019:PBI,
author = "Suseeladevi Asha and Kunduchi P. Vijayalakshmi and
Benny K. George",
title = "Pyrrolidinium-based ionic liquids as electrolytes for
lithium batteries: a computational study",
journal = j-IJQC,
volume = "119",
number = "22",
pages = "e26014:1--e26014:??",
day = "15",
month = nov,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26014",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Nov 30 07:05:59 MST 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 July 2019",
}
@Article{Pan:2019:SMT,
author = "Yong Pan and Delin Pu",
title = "The structural, mechanical, and thermodynamic
properties of {B2}-type {TMZr} {(TM = Ru, Mo, Rh, Os,
and Re)} compounds from first-principles calculations",
journal = j-IJQC,
volume = "119",
number = "22",
pages = "e26015:1--e26015:??",
day = "15",
month = nov,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26015",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Nov 30 07:05:59 MST 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "02 July 2019",
}
@Article{Anonymous:2019:CIVz,
author = "Anonymous",
title = "Cover Image, Volume 119, Issue 23",
journal = j-IJQC,
volume = "119",
number = "23",
pages = "e26064:1--e26064:??",
day = "5",
month = dec,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26064",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Nov 30 07:06:00 MST 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 October 2019",
}
@Article{Anonymous:2019:IIw,
author = "Anonymous",
title = "Issue {Information}",
journal = j-IJQC,
volume = "119",
number = "23",
pages = "e25752:1--e25752:??",
day = "5",
month = dec,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25752",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Nov 30 07:06:00 MST 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 October 2019",
}
@Article{Punter:2019:APR,
author = "Alexander Punter and Paola Nava and Yannick Carissan",
title = "Atomic pseudopotentials for reproducing $ \pi
$-orbital electron behavior in $ s p^2$ carbon atoms",
journal = j-IJQC,
volume = "119",
number = "23",
pages = "e25914:1--e25914:??",
day = "5",
month = dec,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25914",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Nov 30 07:06:00 MST 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 February 2019",
}
@Article{Bracken:2019:QMT,
author = "Paul Bracken",
title = "Quantum measurements and thermodynamics",
journal = j-IJQC,
volume = "119",
number = "23",
pages = "e26037:1--e26037:??",
day = "5",
month = dec,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26037",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Nov 30 07:06:00 MST 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "09 August 2019",
}
@Article{Hayat:2019:CBE,
author = "Sakander Hayat and Muhammad Imran and Jia-Bao Liu",
title = "Correlation between the {Estrada} index and $ \pi
$-electronic energies for benzenoid hydrocarbons with
applications to boron nanotubes",
journal = j-IJQC,
volume = "119",
number = "23",
pages = "e26016:1--e26016:??",
day = "5",
month = dec,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26016",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Nov 30 07:06:00 MST 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 July 2019",
}
@Article{Sellier:2019:MLS,
author = "Jean Michel Sellier and Kristina G. Kapanova and Jacob
Leygonie and Gaetan Marceau Caron",
title = "Machine learning and signed particles, an alternative
and efficient way to simulate quantum systems",
journal = j-IJQC,
volume = "119",
number = "23",
pages = "e26017:1--e26017:??",
day = "5",
month = dec,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26017",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Nov 30 07:06:00 MST 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 July 2019",
}
@Article{Dmitriev:2019:IDF,
author = "Alexey A. Dmitriev and Nina P. Gritsan",
title = "Ab initio and density functional theory study of the
electronic structure of rhenium complexes with
noninnocent dioxolene ligands: {Localized} vs
delocalized valence states",
journal = j-IJQC,
volume = "119",
number = "23",
pages = "e26018:1--e26018:??",
day = "5",
month = dec,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26018",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Nov 30 07:06:00 MST 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 July 2019",
}
@Article{Kaur:2019:SDS,
author = "Sandeep Kaur and Amrish Sharma and Hitesh Sharma and
Shobhna Dhiman and Isha Mudahar",
title = "Substitutional doping of symmetrical small fullerene
dimers",
journal = j-IJQC,
volume = "119",
number = "23",
pages = "e26019:1--e26019:??",
day = "5",
month = dec,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26019",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Nov 30 07:06:00 MST 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 July 2019",
}
@Article{Muhammed:2019:EFA,
author = "Mufasila M. Muhammed and Joicy John and Junais H.
Mokkath",
title = "Electric field amplification of plasmon-molecule
hybrids revealed by first-principles time dependent
density functional theory calculations",
journal = j-IJQC,
volume = "119",
number = "23",
pages = "e26021:1--e26021:??",
day = "5",
month = dec,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26021",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Nov 30 07:06:00 MST 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 July 2019",
}
@Article{Fernandez:2019:CCN,
author = "Francisco M. Fern{\'a}ndez",
title = "Comment on {``The consequences of neglecting
permutation symmetry in the description of
many-electrons systems''}",
journal = j-IJQC,
volume = "119",
number = "23",
pages = "e26020:1--e26020:??",
day = "5",
month = dec,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26020",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Nov 30 07:06:00 MST 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
note = "See \cite{Nascimento:2019:CNP}.",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "06 August 2019",
}
@Article{Anonymous:2019:CIVaa,
author = "Anonymous",
title = "Cover Image, Volume 119, Issue 24",
journal = j-IJQC,
volume = "119",
number = "24",
pages = "e26095:1--e26095:??",
day = "15",
month = dec,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26095",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Nov 30 07:06:00 MST 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "06 November 2019",
}
@Article{Anonymous:2019:IIx,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "119",
number = "24",
pages = "e25753:1--e25753:??",
day = "15",
month = dec,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25753",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Nov 30 07:06:00 MST 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "06 November 2019",
}
@Article{Polkosnik:2019:FQC,
author = "Walter Polkosnik and Ch{\'e}rif F. Matta and Lulu
Huang and Lou Massa",
title = "Fast quantum crystallography",
journal = j-IJQC,
volume = "119",
number = "24",
pages = "e25986:1--e25986:??",
day = "15",
month = dec,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25986",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Nov 30 07:06:00 MST 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 June 2019",
}
@Article{Ryang:2019:CED,
author = "Myong-Song Ryang and Chol-Jun Kang and Hyon-Chol Choe
and Nam-Hyok Kim",
title = "Correlation of electron density and bond length to
band gap for binary oxides and halides",
journal = j-IJQC,
volume = "119",
number = "24",
pages = "e26022:1--e26022:??",
day = "15",
month = dec,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26022",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Nov 30 07:06:00 MST 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 July 2019",
}
@Article{Vyas:2019:RMS,
author = "Nidhi Vyas and Bhawana Pandey and Animesh Ojha and
Abhinav Grover",
title = "Revisiting mechanistic studies on dinitrogen reduction
to ammonia by an iron dinitrogen complex as nitrogenase
mimic",
journal = j-IJQC,
volume = "119",
number = "24",
pages = "e26025:1--e26025:??",
day = "15",
month = dec,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26025",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Nov 30 07:06:00 MST 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 July 2019",
}
@Article{Joshi:2019:OCT,
author = "Ankita Joshi and C. N. Ramachandran",
title = "Optoelectronic and charge transport properties of the
complex of carbon nanotube with perylene bisimide",
journal = j-IJQC,
volume = "119",
number = "24",
pages = "e26026:1--e26026:??",
day = "15",
month = dec,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26026",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Nov 30 07:06:00 MST 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 July 2019",
}
@Article{Cheng:2019:SCP,
author = "Junxia Cheng and Hong Zhang and Xinlu Cheng and
Shenjiang Wu",
title = "Selective control of photoassociation of alkaline
earth dimers: a theoretical study",
journal = j-IJQC,
volume = "119",
number = "24",
pages = "e26027:1--e26027:??",
day = "15",
month = dec,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26027",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Nov 30 07:06:00 MST 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 July 2019",
}
@Article{Kim:2019:TIZ,
author = "Yongseon Kim",
title = "Thermochemical investigation of {Zr} doping in
{LiNi$_{8 \slash 12}$ Co$_{2 \slash 12}$} {Mn$_{2
\slash 12}$O$_2$} based on phase equilibria
simulation",
journal = j-IJQC,
volume = "119",
number = "24",
pages = "e26028:1--e26028:??",
day = "15",
month = dec,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26028",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Nov 30 07:06:00 MST 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 July 2019",
}
@Article{Nakamura:2019:PEL,
author = "Taiji Nakamura and Akira Imanishi and Takako Kudo",
title = "Planarity of ethylene\slash linear polyene analogues
focused on $ \pi $-electron holding ability of the
components",
journal = j-IJQC,
volume = "119",
number = "24",
pages = "e26029:1--e26029:??",
day = "15",
month = dec,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26029",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Nov 30 07:06:00 MST 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 July 2019",
}
@Article{Kaczmarek-Kedziera:2019:IPS,
author = "Anna Kaczmarek-Kedziera",
title = "Influence of photodegradation and surface modification
on the graphene--diclofenac physisorption process",
journal = j-IJQC,
volume = "119",
number = "24",
pages = "e26030:1--e26030:??",
day = "15",
month = dec,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26030",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Nov 30 07:06:00 MST 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 July 2019",
}
@Article{Kupka:2019:PMD,
author = "Teobald Kupka and Ma{\l}gorzata Leszczy{\'n}ska and
Krzysztof Ejsmont and Adrianna Mnich and Ma{\l}gorzata
Broda and Karthick Thangavel and Jakub Kaminsk{\'y}",
title = "Phosphorus mononitride: a difficult case for theory",
journal = j-IJQC,
volume = "119",
number = "24",
pages = "e26032:1--e26032:??",
day = "15",
month = dec,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26032",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Nov 30 07:06:00 MST 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 August 2019",
}
@Article{Matczak:2019:FHT,
author = "Piotr Matczak and Grzegorz Mlosto{\'n} and Wolfgang
Weigand",
title = "Ferrocenyl hetaryl thioketones: a computational study
of their conformational stability",
journal = j-IJQC,
volume = "119",
number = "24",
pages = "e26033:1--e26033:??",
day = "15",
month = dec,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26033",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Nov 30 07:06:00 MST 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 August 2019",
}
@Article{Baye:2019:CHA,
author = "Daniel Baye",
title = "Confinement of hydrogen atom with {Dirac} equation",
journal = j-IJQC,
volume = "119",
number = "24",
pages = "e26034:1--e26034:??",
day = "15",
month = dec,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26034",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Nov 30 07:06:00 MST 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 August 2019",
}
@Article{Adeniyi:2019:EED,
author = "Adebayo A. Adeniyi and Jeanet Conradie",
title = "Electronic effect of $ \beta $-diketonato ligands on
the redox potential of fac and mer tris($ \beta
$-diketonato) iron({III}) complexes: a density
functional theory study and molecular electrostatic
potential analysis",
journal = j-IJQC,
volume = "119",
number = "24",
pages = "e26036:1--e26036:??",
day = "15",
month = dec,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26036",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Nov 30 07:06:00 MST 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 August 2019",
}
@Article{Gam:2019:SHC,
author = "Franck Gam and Ramiro Arratia-P{\'e}rez and Samia
Kahlal and Jean-Yves Saillard and Alvaro
Mu{\~n}oz-Castro",
title = "Stabilizing heteroatom-centered $ 16$-vertex group 11
tetrahedral architectures: {Bonding} and structural
considerations toward versatile endohedral species",
journal = j-IJQC,
volume = "119",
number = "24",
pages = "e26038:1--e26038:??",
day = "15",
month = dec,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26038",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Nov 30 07:06:00 MST 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 August 2019",
}
@Article{He:2019:DFT,
author = "Nan He and Yanyan Zhu and Zhenhua Zhu and Yankai Yang
and Wenjing Zhang and Donghui Wei and Lingbo Qu and
Mingsheng Tang and Hongsheng Chen",
title = "A density functional theory study on mechanisms of $
[4 + 2] $ annulation of enal with $ \alpha $-methylene
cycloalkanone catalyzed by {N}-heterocyclic carbene",
journal = j-IJQC,
volume = "119",
number = "24",
pages = "e26039:1--e26039:??",
day = "15",
month = dec,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26039",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Nov 30 07:06:00 MST 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 August 2019",
}
@Article{Maslakov:2019:NCB,
author = "Konstantin I. Maslakov and Yury A. Teterin and Mikhail
V. Ryzhkov and Aleksej J. Popel and Anton Yu. Teterin
and Kirill E. Ivanov and Stepan N. Kalmykov and
Vladimir G. Petrov and Ian Farnan",
title = "The nature of the chemical bond in {UO$_2$}",
journal = j-IJQC,
volume = "119",
number = "24",
pages = "e26040:1--e26040:??",
day = "15",
month = dec,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26040",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Nov 30 07:06:00 MST 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 August 2019",
}
@Article{Li:2019:FPC,
author = "Hai-long Li and Liang Bian and Fa-qin Dong and
Mian-xin Song and Wei-min Li and Frank S. Riehle and
Xiao-qiang Jiang and Yan-hui Lin and Cheng-xia Wang and
Yu Li and Wei-hui Luo",
title = "First-principles calculation of temperature-dependent
electronic transitions mechanism in {V} or {Nb}
substituted {BiFeO$_3$}",
journal = j-IJQC,
volume = "119",
number = "24",
pages = "e26041:1--e26041:??",
day = "15",
month = dec,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26041",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Nov 30 07:06:00 MST 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 August 2019",
}
@Article{Sadhukhan:2019:CSQ,
author = "Anjan Sadhukhan and Sayantan Dutta and Jayanta K.
Saha",
title = "Critical stability and quantum phase transition of
screened two-electron system",
journal = j-IJQC,
volume = "119",
number = "24",
pages = "e26042:1--e26042:??",
day = "15",
month = dec,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26042",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Nov 30 07:06:00 MST 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
note = "See corrigendum \cite{Sadhukhan:2020:CCS}.",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 August 2019",
}
@Article{Arockiaraj:2019:MIC,
author = "Micheal Arockiaraj and Joseph Clement and Niko
Tratnik",
title = "{Mostar} indices of carbon nanostructures and
circumscribed donut benzenoid systems",
journal = j-IJQC,
volume = "119",
number = "24",
pages = "e26043:1--e26043:??",
day = "15",
month = dec,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26043",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Nov 30 07:06:00 MST 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "06 September 2019",
}
@Article{Lei:2019:NLM,
author = "Lan Lei and Xianya Geng and Shuchao Li and Yingjun
Peng and Yuantian Yu",
title = "On the normalized {Laplacian} of {M{\"o}bius}
phenylene chain and its applications",
journal = j-IJQC,
volume = "119",
number = "24",
pages = "e26044:1--e26044:??",
day = "15",
month = dec,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26044",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Nov 30 07:06:00 MST 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 September 2019",
}
@Article{Popov:2019:SHC,
author = "Andrey Popov",
title = "Small helium clusters formation",
journal = j-IJQC,
volume = "119",
number = "24",
pages = "e26045:1--e26045:??",
day = "15",
month = dec,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26045",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Nov 30 07:06:00 MST 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 August 2019",
}
@Article{Sadhukhan:2020:CCS,
author = "Anjan Sadhukhan and Sayantan Dutta and Jayanta K.
Saha",
title = "Corrigendum: {Critical} stability and quantum phase
transition of screened two-electron system",
journal = j-IJQC,
volume = "120",
number = "3",
pages = "e26084:1--e26084:??",
day = "5",
month = feb,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26084",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Feb 11 10:36:02 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
note = "See \cite{Sadhukhan:2019:CSQ}.",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 October 2019",
}
@Article{Cinal:2020:CDI,
author = "Marek Cinal",
title = "Comment on {``Depurated inversion method for
orbital-specific exchange potentials''}",
journal = j-IJQC,
volume = "120",
number = "4",
pages = "e26101:1--e26101:??",
day = "15",
month = feb,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26101",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Feb 11 10:36:02 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
note = "See reply \cite{Mitnik:2020:RCD}.",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 November 2019",
}
@Article{Mitnik:2020:RCD,
author = "D. M. Mitnik and A. M. P. Mendez and J. E. Miraglia",
title = "Reply to {``Comment on `Depurated Inversion Method for
Orbital-Specific Exchange Potentials'\,''}",
journal = j-IJQC,
volume = "120",
number = "4",
pages = "e26102:1--e26102:??",
day = "15",
month = feb,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26102",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Feb 11 10:36:02 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
note = "See \cite{Cinal:2020:CDI}.",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 November 2019",
}
@Article{Yoshizawa:2020:MDP,
author = "Terutaka Yoshizawa",
title = "A mathematical discussion of {Pons Viver}'s
implementation of {L{\"o}wdin}'s spin projection
operator",
journal = j-IJQC,
volume = "120",
number = "12",
pages = "e26215:1--e26215:??",
day = "15",
month = jun,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26215",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed May 27 18:07:40 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/bibnet/authors/l/lowdin-per-olov.bib;
https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
note = "See \cite{PonsViver:2019:PIL}.",
acknowledgement = ack-nhfb,
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "09 April 2020",
}
