@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
