@Preamble{
"\ifx \stack \undefined
\def \stack #1#2{\stackrel{\textstyle #1}{\textstyle #2}}
\fi" #
"\ifx \undefined \bioname \def \bioname #1{{{\em #1\/}}} \fi" #
"\ifx \undefined \booktitle \def \booktitle #1{{{\em #1}}} \fi" #
"\ifx \undefined \circled \def \circled #1{(#1)} \fi" #
"\ifx \undefined \cprime \def \cprime {$\mathsurround=0pt '$} \fi" #
"\ifx \undefined \dottedbond \def \dottedbond {$\cdots$} \fi" #
"\ifx \undefined \doublebond \def \doublebond {$\mathsurround=0pt =$} \fi" #
"\ifx \undefined \Dbar \def \Dbar {\leavevmode\raise0.2ex\hbox{--}\kern-0.5emD} \fi" #
"\ifx \undefined \k \let \k = \c \fi" #
"\ifx \undefined \mathbb \def \mathbb #1{{\bf #1}} \fi" #
"\ifx \undefined \mathcal \def \mathcal #1{{\cal #1}} \fi" #
"\ifx \undefined \mathrm \def \mathrm #1{{\rm #1}} \fi" #
"\ifx \undefined \pkg \def \pkg #1{{{\tt #1}}} \fi" #
"\ifx \undefined \reg \def \reg {\circled{R}} \fi" #
"\ifx \undefined \TM \def \TM {${}^{\sc TM}$} \fi" #
"\ifx \undefined \triplebond \def \triplebond {$\mathsurround=0pt \equiv$} \fi" #
"\ifx \undefined \url \def \url #1{{\tt #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-J-COMPUT-CHEM = "Journal of Computational Chemistry"}
@String{pub-OXFORD = "Oxford University Press"}
@String{pub-OXFORD:adr = "Walton Street, Oxford OX2 6DP, UK"}
@Article{Mahajan:2019:MCG,
author = "Subhamoy Mahajan and Tian Tang",
title = "{Martini} coarse-grained model for polyethylenimine",
journal = j-J-COMPUT-CHEM,
volume = "40",
number = "3",
pages = "607--618",
day = "30",
month = jan,
year = "2019",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25747",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon Mar 25 09:39:50 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
note = "See erratum \cite{Mahajan:2020:EMC}.",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 November 2018",
}
@Article{Anonymous:2020:CIVa,
author = "Anonymous",
title = "Cover Image, Volume 41, Issue 1",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "1",
pages = "C1",
day = "5",
month = jan,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25875",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Feb 11 08:54:40 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 November 2019",
}
@Article{Anonymous:2020:IIa,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "1",
pages = "1--5",
day = "5",
month = jan,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25876",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Feb 11 08:54:40 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 November 2019",
}
@Article{Wang:2020:MSE,
author = "Jia Wang and Xiaoyan Li and Shijun Zheng and Lingpeng
Meng",
title = "Mechanism and Stereoselectivity of the
Elementometalation Process of Activated Alkyne
{RC\triplebond CR(R\doublebond CO$_2$Me)} by
{Cp$_2$TaH$_3$}",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "1",
pages = "6--13",
day = "5",
month = jan,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26069",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Feb 11 08:54:40 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "30 September 2019",
}
@Article{Wu:2020:DOC,
author = "Zhenliang Wu and Yuwei Zhang and John Zenghui Zhang
and Kelin Xia and Fei Xia",
title = "Determining Optimal Coarse-Grained Representation for
Biomolecules Using Internal Cluster Validation
Indexes",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "1",
pages = "14--20",
day = "5",
month = jan,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26070",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Feb 11 08:54:40 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "30 September 2019",
}
@Article{Malloum:2020:LSA,
author = "Alhadji Malloum and Jean J. Fifen and Jeanet
Conradie",
title = "Large-Sized Ammonia Clusters and Solvation Energies of
the Proton in Ammonia",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "1",
pages = "21--30",
day = "5",
month = jan,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26071",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Feb 11 08:54:40 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "30 September 2019",
}
@Article{Kusumoto:2020:SIA,
author = "Miyu Kusumoto and Kaori Ueno-Noto and Keiko Takano",
title = "Systematic Interaction Analysis of Anti-Human
Immunodeficiency Virus {Type-1} Neutralizing Antibodies
with High Mannose Glycans Using Fragment Molecular
Orbital and Molecular Dynamics Methods",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "1",
pages = "31--42",
day = "5",
month = jan,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26073",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Feb 11 08:54:40 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "29 September 2019",
}
@Article{Haase:2020:NDC,
author = "Pi A. B. Haase and Rasmus Faber and Patricio F.
Provasi and Stephan P. A. Sauer",
title = "Noniterative Doubles Corrections to the Random Phase
and Higher Random Phase Approximations: Singlet and
Triplet Excitation Energies",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "1",
pages = "43--55",
day = "5",
month = jan,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26074",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Feb 11 08:54:40 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "01 October 2019",
}
@Article{Sakae:2020:APB,
author = "Yoshitake Sakae and Bin W. Zhang and Ronald M. Levy
and Nanjie Deng",
title = "Absolute Protein Binding Free Energy Simulations for
Ligands with Multiple Poses, a Thermodynamic Path That
Avoids Exhaustive Enumeration of the Poses",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "1",
pages = "56--68",
day = "5",
month = jan,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26078",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Feb 11 08:54:40 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 October 2019",
}
@Article{daSilva:2020:TTA,
author = "Amauri Duarte da Silva and Gabriela
Bitencourt-Ferreira and Walter Filgueira de Azevedo
Jr",
title = "{Taba}: a Tool to Analyze the Binding Affinity",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "1",
pages = "69--73",
day = "5",
month = jan,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26048",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Feb 11 08:54:40 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 August 2019",
}
@Article{Stuyver:2020:TCM,
author = "Thijs Stuyver and Jing Huang and Dibyendu Mallick and
David Danovich and Sason Shaik",
title = "{TITAN}: a Code for Modeling and Generating Electric
Fields-Features and Applications to Enzymatic
Reactivity",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "1",
pages = "74--82",
day = "5",
month = jan,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26072",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Feb 11 08:54:40 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "30 September 2019",
}
@Article{Anonymous:2020:CIVb,
author = "Anonymous",
title = "Cover Image, Volume 41, Issue 2",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "2",
pages = "C1",
day = "15",
month = jan,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25879",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Feb 11 08:54:40 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 November 2019",
}
@Article{Anonymous:2020:IIb,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "2",
pages = "83--87",
day = "15",
month = jan,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25880",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Feb 11 08:54:40 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 November 2019",
}
@Article{Li:2020:HVH,
author = "Jingbai Li and Andrey Yu. Rogachev",
title = "Homolytic Versus Heterolytic Bond Breaking in
Functionalized {[R-C$_{20}$H$_{10}$]$^+$} Systems",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "2",
pages = "88--96",
day = "15",
month = jan,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26065",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Feb 11 08:54:40 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "08 September 2019",
}
@Article{Chinnasamy:2020:IBM,
author = "Kalaiarasi Chinnasamy and Manjula Saravanan and
Kumaradhas Poomani",
title = "Investigation of binding mechanism and downregulation
of elacestrant for wild and {L536S} mutant estrogen
receptor-$ \alpha $ through molecular dynamics
simulation and binding free energy analysis",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "2",
pages = "97--109",
day = "15",
month = jan,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26076",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Feb 11 08:54:40 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 October 2019",
}
@Article{Hu:2020:RFM,
author = "Xiuzhen Hu and Riletu Ge and Zhenxing Feng",
title = "Recognizing five molecular ligand-binding sites with
similar chemical structure",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "2",
pages = "110--118",
day = "15",
month = jan,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26077",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Feb 11 08:54:40 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 October 2019",
}
@Article{Zheng:2020:MSIa,
author = "Hai-Feng Zheng and Jing Xu and Yi-Hong Ding",
title = "Mono-silicon isoelectronic replacement in {CAl$_4$}:
{van't Hoff/Le Bel} carbon or not?",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "2",
pages = "119--128",
day = "15",
month = jan,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26079",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Feb 11 08:54:40 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "29 October 2019",
}
@Article{Shepard:2020:RSG,
author = "Ron Shepard and Scott R. Brozell and Gergely
Gidofalvi",
title = "Representations of {Shavitt} Graphs Within the
Graphical Unitary Group Approach",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "2",
pages = "129--135",
day = "15",
month = jan,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26080",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Feb 11 08:54:40 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 October 2019",
}
@Article{Zarate:2020:DMA,
author = "Ximena Zarate and Angela Rodriguez-Serrano and Eduardo
Schott and J{\"o}rg Tatchen",
title = "{DFT\slash MRCI} assessment of the excited-state
interplay in a coumarin-schiff {Mg$^{2+}$} fluorescent
sensor",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "2",
pages = "136--146",
day = "15",
month = jan,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26086",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Feb 11 08:54:40 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 October 2019",
}
@Article{Lian:2020:AMD,
author = "Peng Lian and Luanjing Guo and Deepa Devarajan and
Jerry M. Parks and Scott L. Painter and Scott C. Brooks
and Jeremy C. Smith",
title = "The {AQUA-MER} databases and aqueous speciation
server: a web resource for multiscale modeling of
mercury speciation",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "2",
pages = "147--155",
day = "15",
month = jan,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26081",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Feb 11 08:54:40 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 October 2019",
}
@Article{Zhang:2020:FUT,
author = "Haomiao Zhang and Qiankun Gong and Haozhe Zhang and
Changjun Chen",
title = "{FSATOOL}: a useful tool to do the conformational
sampling and trajectory analysis work for
biomolecules",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "2",
pages = "156--164",
day = "15",
month = jan,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26083",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Feb 11 08:54:40 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 October 2019",
}
@Article{Anonymous:2020:CIVc,
author = "Anonymous",
title = "Cover Image, Volume 41, Issue 3",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "3",
pages = "C1",
day = "30",
month = jan,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25883",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Feb 11 08:54:41 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 December 2019",
}
@Article{Anonymous:2020:IIc,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "3",
pages = "165--170",
day = "30",
month = jan,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25884",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Feb 11 08:54:41 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 December 2019",
}
@Article{Patel:2020:PPL,
author = "Prajay Patel and Jiaqi Wang and Angela K. Wilson",
title = "Prediction of {pK$_a$ s} of Late Transition-Metal
Hydrides via a {QM\slash QM} Approach",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "3",
pages = "171--183",
day = "30",
month = jan,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26057",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Feb 11 08:54:41 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "08 September 2019",
}
@Article{Stuart:2020:PBW,
author = "Duncan W. Stuart and Nicholas J. Mosey",
title = "Pseudodiagonalization-based wavefunction optimization
with contracted planewave basis functions",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "3",
pages = "184--193",
day = "30",
month = jan,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26087",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Feb 11 08:54:41 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 October 2019",
}
@Article{Damte:2020:BCD,
author = "Jemal Yimer Damte and Zhan-Jun Zhu and Pin-Jun Lin and
Chen-Hao Yeh and Jyh-Chiang Jiang",
title = "{B, N}-co-doped graphene-supported {Ir} and {Pt}
clusters for methane activation and {C--C} coupling: a
density functional theory study",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "3",
pages = "194--202",
day = "30",
month = jan,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26088",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Feb 11 08:54:41 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 October 2019",
}
@Article{Garcia-Jacas:2020:SST,
author = "C{\'e}sar R. Garc{\'\i}a-Jacas and Yovani
Marrero-Ponce and Carlos A. Brizuela and Jos{\'e}
Su{\'a}rez-Lezcano and Felix Martinez-Rios",
title = "Smoothed Spherical Truncation based on Fuzzy
Membership Functions: Application to the Molecular
Encoding",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "3",
pages = "203--217",
day = "30",
month = jan,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26089",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Feb 11 08:54:41 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 October 2019",
}
@Article{Xie:2020:SMP,
author = "Dexuan Xie and Said H. Audi and Ranjan K. Dash",
title = "A size-modified {Poisson--Boltzmann} ion channel model
in a solvent of multiple ionic species: Application to
voltage-dependent anion channel",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "3",
pages = "218--230",
day = "30",
month = jan,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26091",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Feb 11 08:54:41 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 November 2019",
}
@Article{deCarvalho:2020:VTS,
author = "Edson F. V. de Carvalho and Guilherme D. Vicentini and
Tiago Vinicius Alves and Orlando Roberto-Neto",
title = "Variational transition state theory rate constants and
{H\slash D} kinetic isotope effects for {CH$_3$ +
CH$_3$OCOH} reactions",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "3",
pages = "231--239",
day = "30",
month = jan,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26092",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Feb 11 08:54:41 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "22 October 2019",
}
@Article{Mukhopadhyay:2020:ENR,
author = "Roma Mukhopadhyay and Marat R. Talipov",
title = "Efficient {Newton--Raphson}\slash singular value
decomposition-based optimization scheme with
dynamically updated critical condition number for rapid
convergence of weighted histogram analysis method
equations",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "3",
pages = "240--246",
day = "30",
month = jan,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26094",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Feb 11 08:54:41 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 October 2019",
}
@Article{Yang:2020:ODP,
author = "Qingyi Yang and Woodrow Burchett and Gregory S. Steeno
and Shuai Liu and Mingjun Yang and David L. Mobley and
Xinjun Hou",
title = "Optimal designs for pairwise calculation: an
application to free energy perturbation in minimizing
prediction variability",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "3",
pages = "247--257",
day = "30",
month = jan,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26095",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Feb 11 08:54:41 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 November 2019",
}
@Article{Stahl:2020:CAD,
author = "Berenike Stahl and Thomas Bredow",
title = "Critical Assessment of the {DFT + U} Approach for the
Prediction of Vanadium Dioxide Properties",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "3",
pages = "258--265",
day = "30",
month = jan,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26096",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Feb 11 08:54:41 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 November 2019",
}
@Article{Zaczek:2020:MSF,
author = "Szymon Zaczek",
title = "{MDMS}: Software Facilitating Performing Molecular
Dynamics Simulations",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "3",
pages = "266--271",
day = "30",
month = jan,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26090",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Feb 11 08:54:41 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "29 October 2019",
}
@Article{Anonymous:2020:CIVd,
author = "Anonymous",
title = "Cover Image, Volume 41, Issue 4",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "4",
pages = "C1",
day = "5",
month = feb,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25887",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Feb 11 08:54:41 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 December 2019",
}
@Article{Anonymous:2020:IId,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "4",
pages = "273--278",
day = "5",
month = feb,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25888",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Feb 11 08:54:41 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 December 2019",
}
@Article{Jiang:2020:MSU,
author = "Dandan Jiang and Mingxing Fu and Yajun Zhang and
Qianqian Li and Kai Guo and Yanhui Yang and Lili Zhao",
title = "Mechanistic Study of Unprecedented Highly
Regioselective Hydrocyanation of Terminal Alkynes:
Insight into the Origins of the Regioselectivity and
Ligand Effects",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "4",
pages = "279--289",
day = "5",
month = feb,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26099",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Feb 11 08:54:41 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 November 2019",
}
@Article{Ponte:2020:MPR,
author = "Fortuna Ponte and GiovanniMaria Piccini and Emilia
Sicilia and Michele Parrinello",
title = "A metadynamics perspective on the reduction mechanism
of the {Pt(IV)} asplatin prodrug",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "4",
pages = "290--294",
day = "5",
month = feb,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26100",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Feb 11 08:54:41 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "06 November 2019",
}
@Article{Boruah:2020:PRS,
author = "Abhijit Boruah and Manash Protim Borpuzari and Rahul
Kar",
title = "Performance of Range Separated Density Functional in
Solvent Continuum: Tuning Long-range {Hartree--Fock}
Exchange for Improved Orbital Energies",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "4",
pages = "295--304",
day = "5",
month = feb,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26101",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Feb 11 08:54:41 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 November 2019",
}
@Article{Cao:2020:DFS,
author = "Xiaoyan Cao and Liangliang Wu and Jun Zhang and
Michael Dolg",
title = "Density Functional Studies of Coenzyme {NADPH} and Its
Oxidized Form {NADP$^+$}: Structures, {UV-Vis} Spectra,
and the Oxidation Mechanism of {NADPH}",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "4",
pages = "305--316",
day = "5",
month = feb,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26103",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Feb 11 08:54:41 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 November 2019",
}
@Article{Savoo:2020:ASA,
author = "Nandini Savoo and Jalal Z. A. Laloo and Lydia Rhyman
and Ponnadurai Ramasami and F. Matthias Bickelhaupt and
Jordi Poater",
title = "Activation Strain Analyses of Counterion and Solvent
Effects on the Ion-Pair {S$_N$2} Reaction of and
{NH$_2^-$} and {CH$_3$Cl}",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "4",
pages = "317--327",
day = "5",
month = feb,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26104",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Feb 11 08:54:41 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 November 2019",
}
@Article{Smith:2020:KTR,
author = "Cameron D. Smith and Amir Karton",
title = "Kinetics and Thermodynamics of Reactions Involving
{Criegee} Intermediates: an Assessment of Density
Functional Theory and Ab Initio Methods Through
Comparison with {CCSDT(Q)\slash CBS} Data",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "4",
pages = "328--339",
day = "5",
month = feb,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26106",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Feb 11 08:54:41 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 November 2019",
}
@Article{Alzahrani:2020:CAI,
author = "Khalid A. H. Alzahrani and Robert J. Deeth",
title = "A Computational Analysis of the Intrinsic Plasticity
of Five-Coordinate {Cu(II)} Complexes and the Factors
Leading to the Breakdown of the Orbital Directing
Effect in Paddlewheel Secondary Building Units",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "4",
pages = "340--348",
day = "5",
month = feb,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26107",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Feb 11 08:54:41 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 November 2019",
}
@Article{Beu:2020:MFF,
author = "Titus Adrian Beu and Andrada-Elena Ailenei and
Razvan-Ioan Costinas",
title = "{Martini} Force Field for Protonated
Polyethyleneimine",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "4",
pages = "349--361",
day = "5",
month = feb,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26110",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Feb 11 08:54:41 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 November 2019",
}
@Article{Xu:2020:PNS,
author = "Xianjin Xu and Xiaoqin Zou",
title = "{PepPro}: a Nonredundant Structure Data Set for
Benchmarking Peptide-Protein Computational Docking",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "4",
pages = "362--369",
day = "5",
month = feb,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26114",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Feb 11 08:54:41 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "02 December 2019",
}
@Article{Riccardi:2020:PID,
author = "Enrico Riccardi and Anders Lervik and Sander Roet and
Ola Aar{\o}en and Titus S. van Erp",
title = "{PyRETIS 2}: an improbability drive for rare events",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "4",
pages = "370--377",
day = "5",
month = feb,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26112",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Feb 11 08:54:41 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 November 2019",
}
@Article{Anonymous:2020:CIVe,
author = "Anonymous",
title = "Cover Image, Volume 41, Issue 5",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "5",
pages = "C1",
day = "15",
month = feb,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25891",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Feb 11 08:54:41 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 January 2020",
}
@Article{Anonymous:2020:IIe,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "5",
pages = "379--384",
day = "15",
month = feb,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25892",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Feb 11 08:54:41 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 January 2020",
}
@Article{Im:2020:CBR,
author = "Wonpil Im and Nilesh Banavali and Yun Lyna Luo",
title = "Celebrating {Beno{\^\i}t Roux}'s 60th birthday:
quantifying biology at the membrane",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "5",
pages = "385--386",
day = "15",
month = feb,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26140",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Feb 11 08:54:41 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 January 2020",
}
@Article{Lev:2020:SIC,
author = "Bogdan Lev and Toby W. Allen",
title = "Simulating ion channel activation mechanisms using
swarms of trajectories",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "5",
pages = "387--401",
day = "15",
month = feb,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26102",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Feb 11 08:54:41 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 November 2019",
}
@Article{Marcus:2020:WRS,
author = "Kendra Marcus and Carla Mattos",
title = "Water in {Ras} Superfamily Evolution",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "5",
pages = "402--414",
day = "15",
month = feb,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26060",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Feb 11 08:54:41 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "04 September 2019",
}
@Article{Qi:2020:CGD,
author = "Yifei Qi and Jumin Lee and Xi Cheng and Rong Shen and
Shahidul M. Islam and Beno{\^\i}t Roux and Wonpil Im",
title = "{CHARMM-GUI DEER} facilitator for spin-pair distance
distribution calculations and preparation of
restrained-ensemble molecular dynamics simulations",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "5",
pages = "415--420",
day = "15",
month = feb,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26032",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Feb 11 08:54:41 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "22 July 2019",
}
@Article{Zhang:2020:MMP,
author = "Hong Zhang and Xueguang Shao and Fran{\c{c}}ois Dehez
and Wensheng Cai and Christophe Chipot",
title = "Modulation of membrane permeability by carbon
dioxide",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "5",
pages = "421--426",
day = "15",
month = feb,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26063",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Feb 11 08:54:41 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "03 September 2019",
}
@Article{Awoonor-Williams:2020:QCM,
author = "Ernest Awoonor-Williams and William C. {Isley III} and
Stephen G. Dale and Erin R. Johnson and Haibo Yu and
Axel D. Becke and Beno{\^\i}t Roux and Christopher N.
Rowley",
title = "Quantum Chemical Methods for Modeling Covalent
Modification of Biological Thiols",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "5",
pages = "427--438",
day = "15",
month = feb,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26064",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Feb 11 08:54:41 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 September 2019",
}
@Article{Lin:2020:IMC,
author = "Fang-Yu Lin and Alexander D. MacKerell Jr",
title = "Improved Modeling of Cation--$ \pi $ and Anion-Ring
Interactions Using the {Drude} Polarizable Empirical
Force Field for Proteins",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "5",
pages = "439--448",
day = "15",
month = feb,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26067",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Feb 11 08:54:41 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 September 2019",
}
@Article{Fiorin:2020:DDF,
author = "Giacomo Fiorin and Fabrizio Marinelli and Jos{\'e} D.
Faraldo-G{\'o}mez",
title = "Direct Derivation of Free Energies of Membrane
Deformation and Other Solvent Density Variations From
Enhanced Sampling Molecular Dynamics",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "5",
pages = "449--459",
day = "15",
month = feb,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26075",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Feb 11 08:54:41 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 October 2019",
}
@Article{Bhattarai:2020:GPC,
author = "Apurba Bhattarai and Jinan Wang and Yinglong Miao",
title = "{G}-Protein-Coupled Receptor-Membrane Interactions
Depend on the Receptor Activation State",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "5",
pages = "460--471",
day = "15",
month = feb,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26082",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Feb 11 08:54:41 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 October 2019",
}
@Article{Orabi:2020:DPF,
author = "Esam A. Orabi and Rebecca L. Davis and Guillaume
Lamoureux",
title = "{Drude} polarizable force field for cation--$ \pi $
interactions of alkali and quaternary ammonium ions
with aromatic amino acid side chains",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "5",
pages = "472--481",
day = "15",
month = feb,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26084",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Feb 11 08:54:41 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 October 2019",
}
@Article{Anonymous:2020:CIVf,
author = "Anonymous",
title = "Cover Image, Volume 41, Issue 6",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "6",
pages = "C1",
day = "5",
month = mar,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25895",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Feb 11 08:54:42 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 January 2020",
}
@Article{Anonymous:2020:IIf,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "6",
pages = "483--488",
day = "5",
month = mar,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25896",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Feb 11 08:54:42 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 January 2020",
}
@Article{Pant:2020:MCG,
author = "Shashank Pant and Emad Tajkhorshid",
title = "Microscopic Characterization of {GRP1 PH} Domain
Interaction with Anionic Membranes",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "6",
pages = "489--499",
day = "5",
month = mar,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26109",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Feb 11 08:54:42 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 November 2019",
}
@Article{Verma:2020:MIS,
author = "Neha Verma and Peter Dollinger and Filip Kovacic and
Karl-Erich Jaeger and Holger Gohlke",
title = "The Membrane-Integrated Steric Chaperone {Lif}
Facilitates Active Site Opening of \bioname{Pseudomonas
aeruginosa} Lipase {A}",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "6",
pages = "500--512",
day = "5",
month = mar,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26085",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Feb 11 08:54:42 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 October 2019",
}
@Article{Wang:2020:LCD,
author = "Zhi Wang and Jessica M. J. Swanson and Gregory A.
Voth",
title = "Local conformational dynamics regulating transport
properties of a {Cl$^-$ \slash H$^+$} antiporter",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "6",
pages = "513--519",
day = "5",
month = mar,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26093",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Feb 11 08:54:42 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 October 2019",
}
@Article{Banavali:2020:MCM,
author = "Nilesh K. Banavali",
title = "The Mechanism of Cholesterol Modification of Hedgehog
Ligand",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "6",
pages = "520--527",
day = "5",
month = mar,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26097",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Feb 11 08:54:42 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 November 2019",
}
@Article{Hwang:2020:MMM,
author = "Hyea Hwang and Anthony Hazel and Peng Lian and Jeremy
C. Smith and James C. Gumbart and Jerry M. Parks",
title = "A Minimal Membrane Metal Transport System: Dynamics
and Energetics of mer Proteins",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "6",
pages = "528--537",
day = "5",
month = mar,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26098",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Feb 11 08:54:42 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 November 2019",
}
@Article{Khelashvili:2020:MLB,
author = "George Khelashvili and Xiaolu Cheng and Maria E.
Falzone and Milka Doktorova and Alessio Accardi and
Harel Weinstein",
title = "Membrane lipids are both the substrates and a
mechanistically responsive environment of {TMEM16}
scramblase proteins",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "6",
pages = "538--551",
day = "5",
month = mar,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26105",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Feb 11 08:54:42 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 November 2019",
}
@Article{Botello-Smith:2020:IPP,
author = "Wesley M. Botello-Smith and Yun Luo",
title = "Investigating Protein-Protein Allosteric Network using
Current-Flow Scheme",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "6",
pages = "552--560",
day = "5",
month = mar,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26108",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Feb 11 08:54:42 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 November 2019",
}
@Article{Matsuoka:2020:RTT,
author = "Daisuke Matsuoka and Motoshi Kamiya and Takeshi Sato
and Yuji Sugita",
title = "Role of the {N}-Terminal Transmembrane Helix Contacts
in the Activation of {FGFR3}",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "6",
pages = "561--572",
day = "5",
month = mar,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26122",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Feb 11 08:54:42 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "05 December 2019",
}
@Article{Menzer:2020:REP,
author = "William M. Menzer and Bing Xie and David D. L. Minh",
title = "On Restraints in End-Point Protein-Ligand Binding Free
Energy Calculations",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "6",
pages = "573--586",
day = "5",
month = mar,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26119",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Feb 11 08:54:42 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 December 2019",
}
@Article{Griffiths:2020:AIP,
author = "Thomas M. Griffiths and Aaron J. Oakley and Haibo Yu",
title = "Atomistic Insights into Photoprotein Formation:
Computational Prediction of the Properties of
Coelenterazine and Oxygen Binding in Obelin",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "6",
pages = "587--603",
day = "5",
month = mar,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26125",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Feb 11 08:54:42 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 December 2019",
}
@Article{Anonymous:2020:CIVg,
author = "Anonymous",
title = "Cover Image, Volume 41, Issue 7",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "7",
pages = "C1",
day = "15",
month = mar,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25899",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Feb 11 08:54:42 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 January 2020",
}
@Article{Anonymous:2020:IIg,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "7",
pages = "605--610",
day = "15",
month = mar,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25900",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Feb 11 08:54:42 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 January 2020",
}
@Article{Ngo:2020:OFE,
author = "Son Tung Ngo and Trung Hai Nguyen and Nguyen Thanh
Tung and Pham Cam Nam and Khanh B. Vu and Van V. Vu",
title = "Oversampling Free Energy Perturbation Simulation in
Determination of the Ligand-Binding Free Energy",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "7",
pages = "611--618",
day = "15",
month = mar,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26130",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Feb 11 08:54:42 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 December 2019",
}
@Article{Hughes:2020:FWM,
author = "Zak E. Hughes and Emmanuel Ren and Joseph C. R.
Thacker and Benjamin C. B. Symons and Arnaldo F. Silva
and Paul L. A. Popelier",
title = "A {FFLUX} Water Model: Flexible, Polarizable and with
a Multipolar Description of Electrostatics",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "7",
pages = "619--628",
day = "15",
month = mar,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26111",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Feb 11 08:54:42 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 November 2019",
}
@Article{Quapp:2020:SMR,
author = "Wolfgang Quapp and Josep Maria Bofill",
title = "Some Mathematical Reasoning on the Artificial Force
Induced Reaction Method",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "7",
pages = "629--634",
day = "15",
month = mar,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26115",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Feb 11 08:54:42 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "02 December 2019",
}
@Article{Ye:2020:FBS,
author = "Linfeng Ye and Chao Xu and Feng Long Gu and Chaoyuan
Zhu",
title = "Functional and Basis Set Dependence for Time-Dependent
Density Functional Theory Trajectory Surface Hopping
Molecular Dynamics: Cis-Azobenzene Photoisomerization",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "7",
pages = "635--645",
day = "15",
month = mar,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26116",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Feb 11 08:54:42 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 November 2019",
}
@Article{Sousa:2020:ASS,
author = "Afranio Sousa and Heveson Lima",
title = "Atomistic Simulation of Structural and Mechanical
Properties of the {AMgF$_3$ (A = K, Rb, and Cs)}
Compounds Under Hydrostatic Pressure",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "7",
pages = "646--652",
day = "15",
month = mar,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26117",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Feb 11 08:54:42 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 December 2019",
}
@Article{Balasubramanian:2020:CCH,
author = "Krishnan Balasubramanian",
title = "Computations of Colorings {7D}-Hypercube's Hyperplanes
for All Irreducible Representations",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "7",
pages = "653--686",
day = "15",
month = mar,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26118",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Feb 11 08:54:42 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "22 December 2019",
}
@Article{Ohno:2020:QCE,
author = "Koichi Ohno and Takuto Oki and Hideo Yamakado",
title = "Quantum Chemical Exploration of Intermolecular
Reactions of Acetylene",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "7",
pages = "687--697",
day = "15",
month = mar,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26120",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Feb 11 08:54:42 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "02 December 2019",
}
@Article{Malcek:2020:CBD,
author = "Michal Malcek and Barbora V{\'e}nosov{\'a} and Ingrid
Pusk{\'a}rov{\'a} and Jozef Koz{\'\i}sek and Mari{\'a}n
Gall and Luk{\'a}s Bucinsk{\'y}",
title = "Coordination bonding in dicopper and dichromium
tetrakis($ \mu $-acetato)-diaqua complexes: Nature,
strength, length, and topology",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "7",
pages = "698--714",
day = "15",
month = mar,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26121",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Feb 11 08:54:42 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "05 December 2019",
}
@Article{Minh:2020:AGD,
author = "David D. L. Minh",
title = "{Alchemical Grid Dock (AlGDock)}: Binding Free Energy
Calculations between Flexible Ligands and Rigid
Receptors",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "7",
pages = "715--730",
day = "15",
month = mar,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26036",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Feb 11 08:54:42 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "09 August 2019",
}
@Article{Hou:2020:RAS,
author = "Chaofeng Hou and Chenglong Zhang and Wei Ge and Lei
Wang and Lin Han and Jianmin Pang",
title = "Record Atomistic Simulation of Crystalline Silicon:
Bridging Microscale Structures and Macroscale
Properties",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "7",
pages = "731--738",
day = "15",
month = mar,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26113",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Feb 11 08:54:42 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 November 2019",
}
@Article{Anonymous:2020:CIVh,
author = "Anonymous",
title = "Cover Image, Volume 41, Issue 8",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "8",
pages = "C1",
day = "30",
month = mar,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25903",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Feb 11 08:54:42 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "05 February 2020",
}
@Article{Anonymous:2020:IIh,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "8",
pages = "739--744",
day = "30",
month = mar,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25904",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Feb 11 08:54:42 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "05 February 2020",
}
@Article{Cai:2020:SFF,
author = "Yufeng Cai and Xiongjun Li and Zhe Sun and Yutong Lu
and Huiying Zhao and Jack Hanson and Kuldip Paliwal and
Thomas Litfin and Yaoqi Zhou and Yuedong Yang",
title = "{SPOT-Fold}: Fragment-Free Protein Structure
Prediction Guided by Predicted Backbone Structure and
Contact Map",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "8",
pages = "745--750",
day = "30",
month = mar,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26132",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Feb 11 08:54:42 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 December 2019",
}
@Article{Bader:2020:VCM,
author = "Frederik Bader and Tilen Lindic and Beate Paulus",
title = "A Validation of Cluster Modeling in the Description of
Matrix Isolation Spectroscopy",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "8",
pages = "751--758",
day = "30",
month = mar,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26123",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Feb 11 08:54:42 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "05 December 2019",
}
@Article{Domnin:2020:FPC,
author = "Anton V. Domnin and Andrei V. Bandura and Robert A.
Evarestov",
title = "First-Principles Calculations of Phonons and
Thermodynamic Properties of {Zr(Hf)S$_2$}-Based
Nanotubes",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "8",
pages = "759--768",
day = "30",
month = mar,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26124",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Feb 11 08:54:42 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 December 2019",
}
@Article{Bozkaya:2020:SAC,
author = "Ugur Bozkaya and Emine Soydas and Bahar Filiz",
title = "State-of-the-art computations of dipole moments using
analytic gradients of high-level density-fitted
coupled-cluster methods with focal-point
approximations",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "8",
pages = "769--779",
day = "30",
month = mar,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26126",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Feb 11 08:54:42 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 December 2019",
}
@Article{Contreras-Torres:2020:DCD,
author = "Flavio F. Contreras-Torres and Elena V. Basiuk and
Vladimir A. Basiuk",
title = "A dispersion-corrected density functional theory study
of the noncovalent interactions between nucleobases and
carbon nanotube models containing stone-wales defects",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "8",
pages = "780--789",
day = "30",
month = mar,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26127",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Feb 11 08:54:42 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 December 2019",
}
@Article{Laghuvarapu:2020:BND,
author = "Siddhartha Laghuvarapu and Yashaswi Pathak and U. Deva
Priyakumar",
title = "{BAND NN}: a Deep Learning Framework for Energy
Prediction and Geometry Optimization of Organic Small
Molecules",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "8",
pages = "790--799",
day = "30",
month = mar,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26128",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Feb 11 08:54:42 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 December 2019",
}
@Article{Patel:2020:DBL,
author = "Prajay Patel and Angela K. Wilson",
title = "Domain-based local pair natural orbital methods within
the correlation consistent composite approach",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "8",
pages = "800--813",
day = "30",
month = mar,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26129",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Feb 11 08:54:42 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "31 December 2019",
}
@Article{Wan:2020:DCG,
author = "Mingwei Wan and Junjie Song and Wenli Li and Lianghui
Gao and Weihai Fang",
title = "Development of Coarse-Grained Force Field by Combining
Multilinear Interpolation Technique and Simplex
Algorithm",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "8",
pages = "814--829",
day = "30",
month = mar,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26131",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Feb 11 08:54:42 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 December 2019",
}
@Article{Gong:2020:AGB,
author = "Xiping Gong and Mara Chiricotto and Xiaorong Liu and
Erik Nordquist and Michael Feig and Charles L. {Brooks
III} and Jianhan Chen",
title = "Accelerating the Generalized {Born} with Molecular
Volume and Solvent Accessible Surface Area Implicit
Solvent Model Using Graphics Processing Units",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "8",
pages = "830--838",
day = "30",
month = mar,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26133",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Feb 11 08:54:42 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 December 2019",
}
@Article{Devillers:2020:CDP,
author = "Marion Devillers and Jean-Philip Piquemal and Laurent
Salmon and Nohad Gresh",
title = "Calibration of the dianionic phosphate group:
Validation on the recognition site of the homodimeric
enzyme phosphoglucose isomerase",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "8",
pages = "839--854",
day = "30",
month = mar,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26134",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Feb 11 08:54:42 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "07 January 2020",
}
@Article{Zheng:2020:MSIb,
author = "Hai-Feng Zheng and Jing Xu and Yi-Hong Ding",
title = "Mono-silicon Isoelectronic Replacement in {CAI$_4$}:
{van't Hoff/Le Bel} Carbon or Not?",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "8",
pages = "855--855",
day = "30",
month = mar,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26158",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Tue Feb 11 08:54:42 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 January 2020",
}
@Article{Anonymous:2020:CIVi,
author = "Anonymous",
title = "Cover Image, Volume 41, Issue 9",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "9",
pages = "C1",
day = "5",
month = apr,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25907",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Jun 3 11:00:55 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 February 2020",
}
@Article{Anonymous:2020:IIi,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "9",
pages = "857--861",
day = "5",
month = apr,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25908",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Jun 3 11:00:55 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 February 2020",
}
@Article{Grillo:2020:SMD,
author = "Igor Barden Grillo and Gabriel A. Urquiza-Carvalho and
Elton Jos{\'e} Ferreira Chaves and Gerd Bruno Rocha",
title = "Semiempirical methods do {Fukui} functions: Unlocking
a modeling framework for biosystems",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "9",
pages = "862--873",
day = "5",
month = apr,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26148",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Jun 3 11:00:55 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 January 2020",
}
@Article{Waschenbach:2020:DEG,
author = "Lucas W{\"a}schenbach and Christoph G. W. Gertzen and
Verena Keitel and Holger Gohlke",
title = "Dimerization energetics of the {G}-protein coupled
bile acid receptor {TGR5} from all-atom simulations",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "9",
pages = "874--884",
day = "5",
month = apr,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26135",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Jun 3 11:00:55 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 December 2019",
}
@Article{Vijayalakshmi:2020:ECR,
author = "Rajadurai Vijayalakshmi and Ramalingam Anantharaj and
Anguraj Brinda Lakshmi",
title = "Evaluation of Chemical Reactivity and Stability of
Ionic Liquids Using Ab Initio and {COSMO-RS} model",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "9",
pages = "885--912",
day = "5",
month = apr,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26136",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Jun 3 11:00:55 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 January 2020",
}
@Article{Azizi:2020:NGQ,
author = "Alireza Azizi and Roya Momen and Herbert Fr{\"u}chtl
and Tanja van Mourik and Steven R. Kirk and Samantha
Jenkins",
title = "Next-generation {QTAIM} for scoring molecular wires in
{E}-fields for molecular electronic devices",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "9",
pages = "913--921",
day = "5",
month = apr,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26137",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Jun 3 11:00:55 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 December 2019",
}
@Article{Garcia-Rates:2020:ESC,
author = "Miquel Garcia-Rat{\'e}s and Frank Neese",
title = "Effect of the Solute Cavity on the Solvation Energy
and its Derivatives within the Framework of the
{Gaussian} Charge Scheme",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "9",
pages = "922--939",
day = "5",
month = apr,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26139",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Jun 3 11:00:55 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "30 December 2019",
}
@Article{Yoshii:2020:FMM,
author = "Noriyuki Yoshii and Yoshimichi Andoh and Susumu
Okazaki",
title = "Fast multipole method for three-dimensional systems
with periodic boundary condition in two directions",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "9",
pages = "940--948",
day = "5",
month = apr,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26141",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Jun 3 11:00:55 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/bibnet/subjects/fastmultipole.bib;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 January 2020",
}
@Article{Ghalami:2020:AST,
author = "Zahra Ghalami and Vanik Ghoulipour and Ali Reza
Khanchi",
title = "Adsorption and sequential thermal release of {F$_2$},
{Cl$_2$}, and {Br$_2$} molecules by a porous organic
cage material {(CC3-R)}: Molecular dynamics and
grand-canonical {Monte Carlo} simulations",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "9",
pages = "949--957",
day = "5",
month = apr,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26142",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Jun 3 11:00:55 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "31 December 2019",
}
@Article{Kumar:2020:FSP,
author = "Anmol Kumar and Ozge Yoluk and Alexander D. {MacKerell
Jr.}",
title = "{FFParam}: Standalone package for {CHARMM} additive
and {Drude} polarizable force field parametrization of
small molecules",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "9",
pages = "958--970",
day = "5",
month = apr,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26138",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Jun 3 11:00:55 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "30 December 2019",
}
@Article{Anonymous:2020:CIVj,
author = "Anonymous",
title = "Cover Image, Volume 41, Issue 10",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "10",
pages = "C1",
day = "15",
month = apr,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25911",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Jun 3 11:00:55 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "04 March 2020",
}
@Article{Anonymous:2020:IIj,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "10",
pages = "971--975",
day = "15",
month = apr,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25912",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Jun 3 11:00:55 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "04 March 2020",
}
@Article{Zheng:2020:ACC,
author = "Daoyuan Zheng and Yurong Guo and Mingxing Zhang and
Xia Feng and Lina Zhu and Lijuan Qiu and Xiaoning Jin
and Guangjiu Zhao",
title = "Anisotropic charge carrier transport of optoelectronic
functional selenium-containing organic semiconductor
materials",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "10",
pages = "976--985",
day = "15",
month = apr,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26145",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Jun 3 11:00:55 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 January 2020",
}
@Article{Ohlknecht:2020:CEA,
author = "Christoph {\"O}hlknecht and Bettina Lier and Drazen
Petrov and Julian Fuchs and Chris Oostenbrink",
title = "Correcting electrostatic artifacts due to net-charge
changes in the calculation of ligand binding free
energies",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "10",
pages = "986--999",
day = "15",
month = apr,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26143",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Jun 3 11:00:55 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 January 2020",
}
@Article{Borocci:2020:CHN,
author = "Stefano Borocci and Felice Grandinetti and Nico Sanna
and Paola Antoniotti and Francesca Nunzi",
title = "Complexes of helium with neutral molecules: Progress
toward a quantitative scale of bonding character",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "10",
pages = "1000--1011",
day = "15",
month = apr,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26146",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Jun 3 11:00:55 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 January 2020",
}
@Article{Sanchez:2020:CIS,
author = "Hern{\'a}n R. S{\'a}nchez",
title = "Calculation of the inner-shell contribution to the
correlation energy through {DLPNO-CEPA/1} and scaled
same-spin second-order {M{\o}ller-{Plesset}}
perturbation theory",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "10",
pages = "1012--1017",
day = "15",
month = apr,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26147",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Jun 3 11:00:55 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 January 2020",
}
@Article{Yu:2020:DHD,
author = "Feng Yu and Yaoting Wang",
title = "Dual-hybrid direct random phase approximation and
second-order screened exchange with nonlocal van der
{Waals} correlations for noncovalent interactions",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "10",
pages = "1018--1025",
day = "15",
month = apr,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26149",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Jun 3 11:00:55 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 January 2020",
}
@Article{Xu:2020:APN,
author = "Yujia Xu and Weijing Zhang and Tonglai Zhang and Wei
Guo and Yongjun L{\"u}",
title = "Amorphous polymerization of nitrogen in compressed
cupric azide",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "10",
pages = "1026--1033",
day = "15",
month = apr,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26150",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Jun 3 11:00:55 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "22 January 2020",
}
@Article{Pan:2020:TSF,
author = "Cong Pan and Chengwen Liu and Junhui Peng and Pengyu
Ren and Xuhui Huang",
title = "Three-site and five-site fixed-charge water models
compatible with {AMOEBA} force field",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "10",
pages = "1034--1044",
day = "15",
month = apr,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26151",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Jun 3 11:00:55 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 January 2020",
}
@Article{Rivera:2020:FLS,
author = "Miguel Rivera and Michael Dommett and Amir Sidat and
Warda Rahim and Rachel Crespo-Otero",
title = "{\tt fromage}: A library for the study of molecular
crystal excited states at the aggregate scale",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "10",
pages = "1045--1058",
day = "15",
month = apr,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26144",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Jun 3 11:00:55 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "07 January 2020",
}
@Article{Anonymous:2020:CIVk,
author = "Anonymous",
title = "Cover Image, Volume 41, Issue 11",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "11",
pages = "C1",
day = "30",
month = apr,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25915",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Jun 3 11:00:56 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 March 2020",
}
@Article{Anonymous:2020:IIk,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "11",
pages = "1059--1063",
day = "30",
month = apr,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25916",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Jun 3 11:00:56 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 March 2020",
}
@Article{Yang:2020:PCA,
author = "Wenhong Yang and Timothy Tizhe Fidelis and Wen-Hua
Sun",
title = "Prediction of catalytic activities of
bis(imino)pyridine metal complexes by machine
learning",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "11",
pages = "1064--1067",
day = "30",
month = apr,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26160",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Jun 3 11:00:56 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "05 February 2020",
}
@Article{Anand:2020:ESI,
author = "Neethu Anand and Sai Vamsi Krishna Isukapalli and
Sivaranjana Reddy Vennapusa",
title = "Excited-state intramolecular proton transfer driven by
conical intersection in hydroxychromones",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "11",
pages = "1068--1080",
day = "30",
month = apr,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26152",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Jun 3 11:00:56 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "22 January 2020",
}
@Article{Fouda:2020:IPQ,
author = "Adam A. E. Fouda and Nicholas A. Besley",
title = "Improving the predictive quality of time-dependent
density functional theory calculations of the {X}-ray
emission spectroscopy of organic molecules",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "11",
pages = "1081--1090",
day = "30",
month = apr,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26153",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Jun 3 11:00:56 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "22 January 2020",
}
@Article{Sahin:2020:NHM,
author = "Kader Sahin and Emin Saripinar",
title = "A novel hybrid method named electron conformational
genetic algorithm as a {$4$D} {QSAR} investigation to
calculate the biological activity of the
tetrahydrodibenzazosines",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "11",
pages = "1091--1104",
day = "30",
month = apr,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26154",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Jun 3 11:00:56 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 February 2020",
}
@Article{Kaiser:2020:MCS,
author = "Jan Kaiser and Mike Castellano and David Gnandt and
Thorsten Koslowski",
title = "{Monte Carlo} simulation and thermodynamic integration
applied to protein charge transfer",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "11",
pages = "1105--1115",
day = "30",
month = apr,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26155",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Jun 3 11:00:56 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 January 2020",
}
@Article{Jiang:2020:TAK,
author = "Tianlong Jiang and Kenta Moriwaki and Osamu Kobayashi
and Kazuya Ishimura and Sebastian O. Danielache and
Shinkoh Nanbu",
title = "Theoretical analysis of the kinetic isotope effect on
carboxylation in {RubisCO}",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "11",
pages = "1116--1123",
day = "30",
month = apr,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26156",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Jun 3 11:00:56 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 January 2020",
}
@Article{Petrus:2020:PGA,
author = "Enric Petrus and Carles Bo",
title = "Performance of group additivity methods for predicting
the stability of uranyl complexes",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "11",
pages = "1124--1129",
day = "30",
month = apr,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26157",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Jun 3 11:00:56 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 January 2020",
}
@Article{Saito:2020:SIMa,
author = "Kohei Saito and Yuya Watabe and Takashi Fujihara and
Toshiyuki Takayanagi and Jun-ya Hasegawa",
title = "Spin-inversion mechanisms in {O$_2$} binding to a
model heme complex revisited by density function theory
calculations",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "11",
pages = "1130--1138",
day = "30",
month = apr,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26159",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Jun 3 11:00:56 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "05 February 2020",
}
@Article{Anonymous:2020:CIVl,
author = "Anonymous",
title = "Cover Image, Volume 41, Issue 12",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "12",
pages = "C1",
day = "5",
month = may,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25919",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Jun 3 11:00:56 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "30 March 2020",
}
@Article{Anonymous:2020:CIVm,
author = "Anonymous",
title = "Cover Image, Volume 41, Issue 12",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "12",
pages = "C2",
day = "5",
month = may,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26208",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Jun 3 11:00:56 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "30 March 2020",
}
@Article{Anonymous:2020:IIl,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "12",
pages = "1139--1143",
day = "5",
month = may,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25920",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Jun 3 11:00:56 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "30 March 2020",
}
@Article{Simm:2020:SMA,
author = "Gregor N. Simm and Paul L. T{\"u}rtscher and Markus
Reiher",
title = "Systematic microsolvation approach with a
cluster-continuum scheme and conformational sampling",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "12",
pages = "1144--1155",
day = "5",
month = may,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26161",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Jun 3 11:00:56 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "06 February 2020",
}
@Article{Campetella:2020:FEE,
author = "Marco Campetella and Juan Sanz Garc{\'\i}a",
title = "Following the evolution of excited states along
photochemical reaction pathways",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "12",
pages = "1156--1164",
day = "5",
month = may,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26162",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Jun 3 11:00:56 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "31 January 2020",
}
@Article{Gu:2020:EKT,
author = "Yonghao Gu and Xin Xu",
title = "Extended {Koopmans}' theorem at the second-order
perturbation theory",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "12",
pages = "1165--1174",
day = "5",
month = may,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26163",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Jun 3 11:00:56 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "31 January 2020",
}
@Article{Harding:2020:IMS,
author = "Drew P. Harding and Laura J. Kingsley and Glen
Spraggon and Steven E. Wheeler",
title = "Importance of model size in quantum mechanical studies
of {DNA} intercalation",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "12",
pages = "1175--1184",
day = "5",
month = may,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26164",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Jun 3 11:00:56 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "03 February 2020",
}
@Article{Ciancaleoni:2020:DOH,
author = "Gianluca Ciancaleoni and Leonardo Belpassi",
title = "Disentanglement of orthogonal hydrogen and halogen
bonds via natural orbital for chemical valence: a
charge displacement analysis",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "12",
pages = "1185--1193",
day = "5",
month = may,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26165",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Jun 3 11:00:56 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "03 February 2020",
}
@Article{Tupikina:2020:LPM,
author = "Elena Yu. Tupikina and Konstantin G. Tokhadze and Gleb
S. Denisov and Peter M. Tolstoy",
title = "Lone pairs mapping by {Laplacian} of$^3$ {He} {NMR}
chemical shift",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "12",
pages = "1194--1199",
day = "5",
month = may,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26166",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Jun 3 11:00:56 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "05 February 2020",
}
@Article{Aquino:2020:FON,
author = "Fredy W. Aquino and Ravindra Shinde and Bryan M.
Wong",
title = "Fractional occupation numbers and self-interaction
correction-scaling methods with the {Fermi--L{\"o}wdin}
orbital self-interaction correction approach",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "12",
pages = "1200--1208",
day = "5",
month = may,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26168",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Jun 3 11:00:56 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/bibnet/authors/l/lowdin-per-olov.bib;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 February 2020",
}
@Article{Garcia-Jacas:2020:DMQ,
author = "C{\'e}sar R. Garc{\'\i}a-Jacas and Yovani
Marrero-Ponce and Ricardo Vivas-Reyes and Jos{\'e}
Su{\'a}rez-Lezcano and Felix Martinez-Rios and Julio E.
Ter{\'a}n and Longendri Aguilera-Mendoza",
title = "Distributed and multicore {QuBiLS-MIDAS software
v2.0}: Computing chiral, fuzzy, weighted and truncated
geometrical molecular descriptors based on tensor
algebra",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "12",
pages = "1209--1227",
day = "5",
month = may,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26167",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Jun 3 11:00:56 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 February 2020",
}
@Article{Anonymous:2020:CIVo,
author = "Anonymous",
title = "Cover Image, Volume 41, Issue 13",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "13",
pages = "C1",
day = "15",
month = may,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25923",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Jun 3 11:00:56 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "08 April 2020",
}
@Article{Anonymous:2020:IIm,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "13",
pages = "1229--1233",
day = "15",
month = may,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25924",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Jun 3 11:00:56 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "08 April 2020",
}
@Article{Casals-Sainz:2020:EII,
author = "Jos{\'e} Luis Casals-Sainz and Jos{\'e} Manuel
Guevara-Vela and Evelio Francisco and Tom{\'a}s
Rocha-Rinza and {\'A}ngel Mart{\'\i}n Pend{\'a}s",
title = "Efficient implementation of the interacting quantum
atoms energy partition of the second-order
{M{\o}ller-{Plesset}} energy",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "13",
pages = "1234--1241",
day = "15",
month = may,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26169",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Jun 3 11:00:56 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 February 2020",
}
@Article{Ottochian:2020:DHT,
author = "Alistar Ottochian and Carmela Morgillo and Ilaria
Ciofini and Michael J. Frisch and Giovanni Scalmani and
Carlo Adamo",
title = "Double hybrids and time-dependent density functional
theory: an implementation and benchmark on charge
transfer excited states",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "13",
pages = "1242--1251",
day = "15",
month = may,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26170",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Jun 3 11:00:56 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
note = "See comment \cite{Casanova-Paez:2021:GDH}.",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 February 2020",
}
@Article{Chen:2020:TLC,
author = "Jiu-Li Chen and Tao Sun and Yi-Bo Wang and Weizhou
Wang",
title = "Toward a less costly but accurate calculation of the
{CCSD(T)\slash CBS} noncovalent interaction energy",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "13",
pages = "1252--1260",
day = "15",
month = may,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26171",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Jun 3 11:00:56 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 February 2020",
}
@Article{Ahn:2020:PWA,
author = "Dae-Hwan Ahn and Chiyoung Park and Jong-Won Song",
title = "Predicting whether aromatic molecules would prefer to
enter a carbon nanotube: a density functional theory
study",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "13",
pages = "1261--1270",
day = "15",
month = may,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26173",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Jun 3 11:00:56 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 February 2020",
}
@Article{Wakchaure:2020:PBB,
author = "Padmaja D. Wakchaure and Bishwajit Ganguly",
title = "Probing the bent bonds in cyclopropane systems for gas
storage and separation process: a computational study",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "13",
pages = "1271--1284",
day = "15",
month = may,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26174",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Jun 3 11:00:56 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 February 2020",
}
@Article{Afonin:2020:QDR,
author = "Andrei V. Afonin and Alexander V. Vashchenko",
title = "Quantitative decomposition of resonance-assisted
hydrogen bond energy in $ \beta $-diketones into
resonance and hydrogen bonding ($ \pi $- and $ \sigma
$-) components using molecular tailoring and
function-based approaches",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "13",
pages = "1285--1298",
day = "15",
month = may,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26175",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Jun 3 11:00:56 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 February 2020",
}
@Article{Zhou:2020:RCI,
author = "Xiaowang Zhou and Michael E. Foster and Joseph A.
Ronevich and Christopher W. San Marchi",
title = "Review and construction of interatomic potentials for
molecular dynamics studies of hydrogen embrittlement in
{Fe}-C based steels",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "13",
pages = "1299--1309",
day = "15",
month = may,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26176",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Jun 3 11:00:56 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "29 February 2020",
}
@Article{Martino:2020:CPE,
author = "Marta Martino and Andrea Salvadori and Federico
Lazzari and Lorenzo Paoloni and Surajit Nandi and
Giordano Mancini and Vincenzo Barone and Sergio
Rampino",
title = "Chemical promenades: Exploring potential-energy
surfaces with immersive virtual reality",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "13",
pages = "1310--1323",
day = "15",
month = may,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26172",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Jun 3 11:00:56 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 February 2020",
}
@Article{Anonymous:2020:CIVp,
author = "Anonymous",
title = "Cover Image, Volume 41, Issue 14",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "14",
pages = "C1",
day = "30",
month = may,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25927",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Jun 3 11:00:57 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 April 2020",
}
@Article{Anonymous:2020:IIn,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "14",
pages = "1325--1329",
day = "30",
month = may,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25928",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Jun 3 11:00:57 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 April 2020",
}
@Article{Hussain:2020:IBT,
author = "Razak Hussain and Rolly Yadav and Mushtaq Ahmed and
Tabreiz A. Khan and Devesh Kumar and Yusuf Akhter",
title = "Interplay between two spin states determines the
hydroxylation catalyzed by {P$_{450}$} monooxygenase
from \bioname{Trichoderma brevicompactum}",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "14",
pages = "1330--1336",
day = "30",
month = may,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26177",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Jun 3 11:00:57 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 February 2020",
}
@Article{Evarestov:2020:OPI,
author = "Robert A. Evarestov and Alexei Kuzmin",
title = "Origin of pressure-induced insulator-to-metal
transition in the {van der Waals} compound {FePS$_3$}
from first-principles calculations",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "14",
pages = "1337--1344",
day = "30",
month = may,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26178",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Jun 3 11:00:57 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 February 2020",
}
@Article{Joseph:2020:MDA,
author = "Newlyn N. Joseph and Raktim N. Roy and Thomas A.
Steitz",
title = "Molecular dynamics analysis of {Mg$^{2+}$}-dependent
cleavage of a pistol ribozyme reveals a fail-safe
secondary ion for catalysis",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "14",
pages = "1345--1352",
day = "30",
month = may,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26179",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Jun 3 11:00:57 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 February 2020",
}
@Article{Andoh:2020:EFM,
author = "Yoshimichi Andoh and Noriyuki Yoshii and Susumu
Okazaki",
title = "Extension of the fast multipole method for the
rectangular cells with an anisotropic partition tree
structure",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "14",
pages = "1353--1367",
day = "30",
month = may,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26180",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Jun 3 11:00:57 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/bibnet/subjects/fastmultipole.bib;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 February 2020",
}
@Article{Hirao:2020:EEE,
author = "Kimihiko Hirao and Bun Chan and Jong-Won Song and
Kamala Bhattarai and Subrata Tewary",
title = "Excitation energies expressed as orbital energies of
{Kohn--Sham} density functional theory with long-range
corrected functionals",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "14",
pages = "1368--1383",
day = "30",
month = may,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26181",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Jun 3 11:00:57 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 February 2020",
}
@Article{Ananthaneni:2020:CST,
author = "Sahithi Ananthaneni and Rees B. Rankin",
title = "Computational screening of transition metal\slash
$p$-block hybrid electrocatalysts for {CO$_2$}
reduction",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "14",
pages = "1384--1394",
day = "30",
month = may,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26182",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Jun 3 11:00:57 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 February 2020",
}
@Article{Alberto:2020:ISP,
author = "Marta Erminia Alberto and Bruna Clara De Simone and
Simona Liuzzi and Tiziana Marino and Nino Russo and
Marirosa Toscano",
title = "Iodine substituted phosphorus corrole complexes as
possible photosensitizers in photodynamic therapy:
Insights from theory",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "14",
pages = "1395--1401",
day = "30",
month = may,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26183",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Jun 3 11:00:57 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 February 2020",
}
@Article{Hernandez:2020:AIM,
author = "Bel{\'e}n Hern{\'a}ndez and Fernando Pfl{\"u}ger and
Mahmoud Ghomi",
title = "Aspartate: An interesting model for analyzing
dipole--ion and ion pair interactions through its
oppositely charged amine and acid groups",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "14",
pages = "1402--1410",
day = "30",
month = may,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26184",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Jun 3 11:00:57 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 February 2020",
}
@Article{Anonymous:2020:CIVq,
author = "Anonymous",
title = "Cover Image, Volume 41, Issue 15",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "15",
pages = "C1",
day = "5",
month = jun,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25931",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Jun 3 11:00:57 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 April 2020",
}
@Article{Anonymous:2020:CIVr,
author = "Anonymous",
title = "Cover Image, Volume 41, Issue 15",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "15",
pages = "C4",
day = "5",
month = jun,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26220",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Jun 3 11:00:57 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 April 2020",
}
@Article{Anonymous:2020:IIo,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "15",
pages = "1411--1415",
day = "5",
month = jun,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25932",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Jun 3 11:00:57 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 April 2020",
}
@Article{Akinaga:2020:FSC,
author = "Yoshinobu Akinaga and Koichiro Kato and Tatsuya Nakano
and Kaori Fukuzawa and Yuji Mochizuki",
title = "Fragmentation at sp$^2$ carbon atoms in fragment
molecular orbital method",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "15",
pages = "1416--1420",
day = "5",
month = jun,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26190",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Jun 3 11:00:57 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 March 2020",
}
@Article{Xu:2020:RPA,
author = "Lu T. Xu and David L. Cooper and Thom H. Dunning Jr",
title = "Resolving a puzzling anomaly in the spin-coupled
generalized valence bond description of benzene",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "15",
pages = "1421--1426",
day = "5",
month = jun,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26185",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Jun 3 11:00:57 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "03 March 2020",
}
@Article{Sadhu:2020:PTC,
author = "Biswajit Sadhu and Michael Dolg and Mukund S.
Kulkarni",
title = "Periodic trends and complexation chemistry of
tetravalent actinide ions with a potential actinide
decorporation agent {$5$-LIO(Me-3,2-HOPO)}: a
relativistic density functional theory exploration",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "15",
pages = "1427--1435",
day = "5",
month = jun,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26186",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Jun 3 11:00:57 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "03 March 2020",
}
@Article{Siebenmorgen:2020:PPP,
author = "Till Siebenmorgen and Michael Engelhard and Martin
Zacharias",
title = "Prediction of protein--protein complexes using replica
exchange with repulsive scaling",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "15",
pages = "1436--1447",
day = "5",
month = jun,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26187",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Jun 3 11:00:57 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "09 March 2020",
}
@Article{Narsaria:2020:PTV,
author = "Ayush K. Narsaria and Julian D. Ruijter and Trevor A.
Hamlin and Andreas W. Ehlers and C{\'e}lia Fonseca
Guerra and Koop Lammertsma and F. Matthias
Bickelhaupt",
title = "Performance of {TDDFT} Vertical Excitation Energies of
Core-Substituted Naphthalene Diimides",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "15",
pages = "1448--1455",
day = "5",
month = jun,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26188",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Jun 3 11:00:57 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "06 March 2020",
}
@Article{Steglenko:2020:SEO,
author = "Dmitriy V. Steglenko and Nikolay V. Tkachenko and
Alexander I. Boldyrev and Ruslan M. Minyaev and
Vladimir I. Minkin",
title = "Stability, electronic, and optical properties of
two-dimensional phosphoborane",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "15",
pages = "1456--1463",
day = "5",
month = jun,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26189",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Jun 3 11:00:57 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 March 2020",
}
@Article{Vassetti:2020:ACS,
author = "Dario Vassetti and Bartolomeo Civalleri and
Fr{\'e}d{\'e}ric Labat",
title = "Analytical calculation of the solvent-accessible
surface area and its nuclear gradients by stereographic
projection: a general approach for molecules, polymers,
nanotubes, helices, and surfaces",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "15",
pages = "1464--1479",
day = "5",
month = jun,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26191",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Jun 3 11:00:57 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 March 2020",
}
@Article{Anonymous:2020:CIVs,
author = "Anonymous",
title = "Cover Image, Volume 41, Issue 16",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "16",
pages = "C1",
day = "15",
month = jun,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25935",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Jun 3 11:00:57 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "05 May 2020",
}
@Article{Anonymous:2020:IIp,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "16",
pages = "1481--1485",
day = "15",
month = jun,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25936",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Jun 3 11:00:57 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "05 May 2020",
}
@Article{Pakdel:2020:ESA,
author = "Majid Pakdel and Heidar Raissi and Seyede T.
Hosseini",
title = "Evaluation the synergistic antitumor effect of
methotrexate-camptothecin codelivery prodrug from
self-assembly process to acid-catalyzed both drugs
release: a comprehensive theoretical study",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "16",
pages = "1486--1496",
day = "15",
month = jun,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26192",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Jun 3 11:00:57 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 March 2020",
}
@Article{Anjali:2020:AEP,
author = "Bai A. Anjali and Cherumuttathu H. Suresh",
title = "Absorption and emission properties of $5$-phenyl
tris(8-hydroxyquinolinato) {M(III)} complexes {(M = Al,
Ga, In)} and correlations with molecular electrostatic
potential",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "16",
pages = "1497--1508",
day = "15",
month = jun,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26193",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Jun 3 11:00:57 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 April 2020",
}
@Article{Sebesta:2020:QQM,
author = "Filip Sebesta and Jakub Sebera and Vladim{\'\i}r
Sychrovsk{\'y} and Yoshiyuki Tanaka and Jaroslav V.
Burda",
title = "{QM} and {QM\slash MM} umbrella sampling {MD} study of
the formation of {Hg(II)-thymine} bond: Model for
evaluation of the reaction energy profiles in solutions
with constant {pH}",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "16",
pages = "1509--1520",
day = "15",
month = jun,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26194",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Jun 3 11:00:57 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 March 2020",
}
@Article{Alaidi:2020:SMP,
author = "Osama Alaidi and Fareed Aboul-ela",
title = "Statistical mechanical prediction of ligand
perturbation to {RNA} secondary structure and
application to riboswitches",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "16",
pages = "1521--1537",
day = "15",
month = jun,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26195",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Jun 3 11:00:57 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 March 2020",
}
@Article{Inamori:2020:SFA,
author = "Mayu Inamori and Takeshi Yoshikawa and Yasuhiro
Ikabata and Yoshifumi Nishimura and Hiromi Nakai",
title = "Spin-flip approach within time-dependent density
functional tight-binding method: Theory and
applications",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "16",
pages = "1538--1548",
day = "15",
month = jun,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26197",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Jun 3 11:00:57 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 March 2020",
}
@Article{Ootani:2020:TFM,
author = "Yusuke Ootani and Aya Satoh and Yu Harabuchi and
Tetsuya Taketsugu",
title = "Trajectory on-the-fly molecular dynamics approach to
tunneling splitting in the electronic excited state: a
case of tropolone",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "16",
pages = "1549--1556",
day = "15",
month = jun,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26199",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Jun 3 11:00:57 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "02 April 2020",
}
@Article{Kasper:2020:NTO,
author = "Joseph M. Kasper and Xiaosong Li",
title = "Natural transition orbitals for complex two-component
excited state calculations",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "16",
pages = "1557--1563",
day = "15",
month = jun,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26196",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Jun 3 11:00:57 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 March 2020",
}
@Article{Larsson:2020:MTC,
author = "Per Larsson and Rosita C. Kneiszl and Erik G.
Marklund",
title = "{MkVsites}: a tool for creating {GROMACS} virtual
sites parameters to increase performance in all-atom
molecular dynamics simulations",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "16",
pages = "1564--1569",
day = "15",
month = jun,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26198",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Jun 3 11:00:57 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 April 2020",
}
@Article{Anonymous:2020:CIVt,
author = "Anonymous",
title = "Cover Image, Volume 41, Issue 17",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "17",
pages = "C1",
day = "30",
month = jun,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25939",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Jun 3 11:00:58 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 May 2020",
}
@Article{Anonymous:2020:IIq,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "17",
pages = "1571--1575",
day = "30",
month = jun,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25940",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Jun 3 11:00:58 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 May 2020",
}
@Article{Sugiura:2020:PEC,
author = "Yutaro Sugiura and Haruya Suzuki and Takuma Otomo and
Takaaki Miyazaki and Toshiyuki Takayanagi and Masanori
Tachikawa",
title = "Positron--electron correlation--polarization potential
model for positron binding in polyatomic molecules",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "17",
pages = "1576--1585",
day = "30",
month = jun,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26200",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Jun 3 11:00:58 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "30 March 2020",
}
@Article{Han:2020:CAS,
author = "Ruocheng Han and Sandra Luber",
title = "Complete active space analysis of a reaction pathway:
Investigation of the oxygen-oxygen bond formation",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "17",
pages = "1586--1597",
day = "30",
month = jun,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26201",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Jun 3 11:00:58 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 April 2020",
}
@Article{Orangi:2020:FLA,
author = "Nasim Orangi and Kiamars Eskandari",
title = "Fluorine as a {Lewis} acid: a symmetry-adapted
perturbation theory based on density functional theory
and interacting quantum atoms study of noncovalent
interactions in the {NCF$ \cdot $$ \cdot$$ \cdot
$NH$_3$} complex",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "17",
pages = "1598--1605",
day = "30",
month = jun,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26202",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Jun 3 11:00:58 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 April 2020",
}
@Article{Bekker:2020:ESC,
author = "Gert-Jan Bekker and Mitsugu Araki and Kanji Oshima and
Yasushi Okuno and Narutoshi Kamiya",
title = "Exhaustive search of the configurational space of
heat-shock protein 90 with its inhibitor by
multicanonical molecular dynamics based dynamic
docking",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "17",
pages = "1606--1615",
day = "30",
month = jun,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26203",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Jun 3 11:00:58 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "08 April 2020",
}
@Article{Pilme:2020:QCT,
author = "Julien Pilm{\'e}",
title = "Quantum chemical topology from tight augmented core
densities",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "17",
pages = "1616--1627",
day = "30",
month = jun,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26204",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Jun 3 11:00:58 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 April 2020",
}
@Article{Miyamoto:2020:SER,
author = "Masaya Miyamoto and Masahiko Hada",
title = "Surface-enhanced {Raman} scattering of
{M$_2$-pyrazine-M$_2$ (M = Cu, Ag, Au)}: Analysis by
natural perturbation orbitals and density functional
theory functional dependence",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "17",
pages = "1628--1637",
day = "30",
month = jun,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26205",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Jun 3 11:00:58 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "09 April 2020",
}
@Article{Gentile:2020:SCD,
author = "Francesco S. Gentile and Alexander Platonenko and
Khaled E. El-Kelany and Michel R{\'e}rat and Philippe
D'Arco and Roberto Dovesi",
title = "Substitutional carbon defects in silicon: a quantum
mechanical characterization through the infrared and
{Raman} spectra",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "17",
pages = "1638--1644",
day = "30",
month = jun,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26206",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Jun 3 11:00:58 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 April 2020",
}
@Article{Das:2020:EMI,
author = "Prasenjit Das and Ranajit Saha and Pratim K.
Chattaraj",
title = "Encapsulation of {Mg$_2$} inside a {C$_{60}$} cage
forms an electride",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "17",
pages = "1645--1653",
day = "30",
month = jun,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26207",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Jun 3 11:00:58 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "08 April 2020",
}
@Article{Anonymous:2020:CIVu,
author = "Anonymous",
title = "Cover Image, Volume 41, Issue 18",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "18",
pages = "C1",
day = "05",
month = jul,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25943",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Jun 3 11:00:58 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 May 2020",
}
@Article{Anonymous:2020:CIVv,
author = "Anonymous",
title = "Cover Image, Volume 41, Issue 18",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "18",
pages = "C2",
day = "05",
month = jul,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26357",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Jun 3 11:00:58 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 May 2020",
}
@Article{Anonymous:2020:IIr,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "18",
pages = "1655--1659",
day = "05",
month = jul,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25944",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Jun 3 11:00:58 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 May 2020",
}
@Article{Forster:2020:DHD,
author = "Arno F{\"o}rster and Lucas Visscher",
title = "Double hybrid {DFT} calculations with {Slater} type
orbitals",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "18",
pages = "1660--1684",
day = "05",
month = jul,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26209",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Jun 3 11:00:58 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 April 2020",
}
@Article{Cheng:2020:ADM,
author = "Qianyi Cheng and Nathan J. DeYonker",
title = "Acylation and deacylation mechanism and kinetics of
penicillin {G} reaction with \bioname{Streptomyces}
{R61 DD}-peptidase",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "18",
pages = "1685--1697",
day = "05",
month = jul,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26210",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Jun 3 11:00:58 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 April 2020",
}
@Article{Chen:2020:SCC,
author = "Xin Chen and Zexing Qu and Bingbing Suo and Jiali
Gao",
title = "A self-consistent {Coulomb} bath model using density
fitting",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "18",
pages = "1698--1708",
day = "05",
month = jul,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26211",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Jun 3 11:00:58 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "05 May 2020",
}
@Article{Tian:2020:MDM,
author = "Jiamei Tian and Haiyan Yuan and Jingping Zhang",
title = "Mechanistic details of metal-free cyclization reaction
of organophosphorus oxide with alkynes mediated by
2,6-lutidine and {Tf$_2$O}",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "18",
pages = "1709--1717",
day = "05",
month = jul,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26212",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Jun 3 11:00:58 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 April 2020",
}
@Article{Wang:2020:HAT,
author = "Jun Wang and Bo Durbeej",
title = "How accurate are {TD--DFT} excited-state geometries
compared to {DFT} ground-state geometries?",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "18",
pages = "1718--1729",
day = "05",
month = jul,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26213",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Jun 3 11:00:58 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 April 2020",
}
@Article{Mahajan:2020:EMC,
author = "Subhamoy Mahajan and Tian Tang",
title = "Erratum: {``Martini Coarse-Grained Model for
Polyethylenimine'' [J. Comput. Chem. 2019, {\bf 40},
607--618, DOI: 10.1002/jcc.25747]}",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "18",
pages = "1730--1734",
day = "05",
month = jul,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26214",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Jun 3 11:00:58 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
note = "See \cite{Mahajan:2019:MCG}.",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 April 2020",
}
@Article{Anonymous:2020:CIVw,
author = "Anonymous",
title = "Cover Image, Volume 41, Issue 19",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "19",
pages = "C1",
day = "15",
month = jul,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25947",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:02 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "04 June 2020",
}
@Article{Anonymous:2020:IIs,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "19",
pages = "1735--1739",
day = "15",
month = jul,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25948",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:02 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "04 June 2020",
}
@Article{Su:2020:IHH,
author = "Jun Su and Tao Zhu and Thierry Pauport{\'e} and Ilaria
Ciofini and Fr{\'e}d{\'e}ric Labat",
title = "Improving the heterointerface in hybrid
organic-inorganic perovskite solar cells by surface
engineering: Insights from periodic hybrid density
functional theory calculations",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "19",
pages = "1740--1747",
day = "15",
month = jul,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26215",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:02 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "30 April 2020",
}
@Article{Nhat:2020:EBM,
author = "Pham Vu Nhat and Nguyen Thanh Si and Nguyen Thi Thu
Tram and Long Van Duong and Minh Tho Nguyen",
title = "Elucidating the binding mechanism of thione-containing
mercaptopurine and thioguanine drugs to small gold
clusters",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "19",
pages = "1748--1758",
day = "15",
month = jul,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26216",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:02 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "01 May 2020",
}
@Article{Nishimura:2020:HPD,
author = "Yoshifumi Nishimura and Hiromi Nakai",
title = "Hierarchical parallelization of divide-and-conquer
density functional tight-binding molecular dynamics and
metadynamics simulations",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "19",
pages = "1759--1772",
day = "15",
month = jul,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26217",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:02 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "01 May 2020",
}
@Article{Peng:2020:APR,
author = "Cheng Peng and Jinan Wang and Zhijian Xu and Tingting
Cai and Weiliang Zhu",
title = "Accurate prediction of relative binding affinities of
a series of {HIV-1} protease inhibitors using
semi-empirical quantum mechanical charge",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "19",
pages = "1773--1780",
day = "15",
month = jul,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26218",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:02 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "30 April 2020",
}
@Article{Ehlert:2020:PPP,
author = "Christopher Ehlert and Tillmann Klamroth",
title = "{PSIXAS}: a {Psi4} plugin for efficient simulations of
{X}-ray absorption spectra based on the
transition-potential and {$ \Delta $}-{Kohn--Sham}
method",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "19",
pages = "1781--1789",
day = "15",
month = jul,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26219",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:02 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 May 2020",
}
@Article{Mandal:2020:ECF,
author = "Sagarmoy Mandal and Nisanth N. Nair",
title = "Efficient computation of free energy surfaces of
chemical reactions using ab initio molecular dynamics
with hybrid functionals and plane waves",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "19",
pages = "1790--1797",
day = "15",
month = jul,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26222",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:02 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 May 2020",
}
@Article{Anonymous:2020:CIVx,
author = "Anonymous",
title = "Cover Image, Volume 41, Issue 20",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "20",
pages = "C1",
day = "30",
month = jul,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25951",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:02 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 June 2020",
}
@Article{Anonymous:2020:IIt,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "20",
pages = "1799--1803",
day = "30",
month = jul,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25952",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:02 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 June 2020",
}
@Article{Tanida:2020:AFE,
author = "Yoshiaki Tanida and Azuma Matsuura",
title = "Alchemical free energy calculations via metadynamics:
Application to the theophylline-{RNA} aptamer complex",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "20",
pages = "1804--1819",
day = "30",
month = jul,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26221",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:02 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 May 2020",
}
@Article{Malik:2020:HWS,
author = "Aijaz Ahmad Malik and Chuleeporn Phanus-umporn and
Nalini Schaduangrat and Watshara Shoombuatong and
Chartchalerm Isarankura-Na-Ayudhya and Chanin
Nantasenamat",
title = "{HCVpred}: a web server for predicting the bioactivity
of hepatitis {C} virus {NS5B} inhibitors",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "20",
pages = "1820--1834",
day = "30",
month = jul,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26223",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:02 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 May 2020",
}
@Article{Raucci:2020:EDB,
author = "Umberto Raucci and Maria Gabriella Chiariello and
Federico Coppola and Fulvio Perrella and Marika
Savarese and Ilaria Ciofini and Nadia Rega",
title = "An electron density based analysis to establish the
electronic adiabaticity of proton coupled electron
transfer reactions",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "20",
pages = "1835--1841",
day = "30",
month = jul,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26224",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:02 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "05 June 2020",
}
@Article{Rolfes:2020:AES,
author = "Julian D. Rolfes and Frank Neese and Dimitrios A.
Pantazis",
title = "All-electron scalar relativistic basis sets for the
elements {Rb--Xe}",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "20",
pages = "1842--1849",
day = "30",
month = jul,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26355",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:02 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "02 June 2020",
}
@Article{Yadav:2020:THN,
author = "Sushma Yadav and Amalendu Chandra",
title = "Transport of hydrated nitrate and nitrite ions through
graphene nanopores in aqueous medium",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "20",
pages = "1850--1858",
day = "30",
month = jul,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26356",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:02 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "05 June 2020",
}
@Article{Ma:2020:PPP,
author = "He Ma and Wennie Wang and Siyoung Kim and Man-Hin
Cheng and Marco Govoni and Giulia Galli",
title = "{PyCDFT}: a {Python} package for constrained density
functional theory",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "20",
pages = "1859--1867",
day = "30",
month = jul,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26354",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:02 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib;
https://www.math.utah.edu/pub/tex/bib/python.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "04 June 2020",
}
@Article{Anonymous:2020:CIVy,
author = "Anonymous",
title = "Cover Image, Volume 41, Issue 21",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "21",
pages = "C1",
day = "5",
month = aug,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25955",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:02 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 June 2020",
}
@Article{Anonymous:2020:IIu,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "21",
pages = "1869--1873",
day = "5",
month = aug,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25956",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:02 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 June 2020",
}
@Article{Stsiapura:2020:SEE,
author = "Vitali I. Stsiapura",
title = "Solvent effect on excited state potential energy
surfaces of {Thioflavin T}. {Qualitatively} different
results by {TDDFT} and {SA-2-CASSCF} methods",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "21",
pages = "1874--1884",
day = "5",
month = aug,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26358",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:02 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "09 June 2020",
}
@Article{Zeng:2020:SNS,
author = "Lu Zeng and Ping-Ji Deng and Jie Bi and Ben-Chao Zhu",
title = "Searching new structures of beryllium-doped in
small-sized magnesium clusters: Be$_2$ {Mg$_n^Q$} (Q =
0, -1; n = 1-11) clusters {DFT} study",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "21",
pages = "1885--1897",
day = "5",
month = aug,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26359",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:02 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "08 June 2020",
}
@Article{Tosso:2020:CES,
author = "Rodrigo D. Tosso and Oscar Parravicini and M. Natalia
C. Zarycz and Emilio Angelina and Marcela Vettorazzi
and N{\'e}lida Peruchena and Sebasti{\'a}n Andujar and
Ricardo D. Enriz",
title = "Conformational and electronic study of dopamine
interacting with the {D$_2$} dopamine receptor",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "21",
pages = "1898--1911",
day = "5",
month = aug,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26361",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:02 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "08 June 2020",
}
@Article{Alipour:2020:ABS,
author = "Mojtaba Alipour and Kimia Kargar",
title = "Anionic behavior and single-molecule crystal in
fullerene confinements: a contribution from {DFT}
energy decomposition and cooperativity analyses",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "21",
pages = "1912--1920",
day = "5",
month = aug,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26362",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:02 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "07 June 2020",
}
@Article{Badalov:2020:PPG,
author = "Sabuhi V. Badalov and Ren{\'e} Wilhelm and Wolf G.
Schmidt",
title = "Photocatalytic properties of graphene-supported
titania clusters from density-functional theory",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "21",
pages = "1921--1930",
day = "5",
month = aug,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26363",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:02 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 June 2020",
}
@Article{Nelson:2020:LLO,
author = "Ryky Nelson and Christina Ertural and Janine George
and Volker L. Deringer and Geoffroy Hautier and Richard
Dronskowski",
title = "{LOBSTER}: Local orbital projections, atomic charges,
and chemical-bonding analysis from
projector-augmented-wave-based density-functional
theory",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "21",
pages = "1931--1940",
day = "5",
month = aug,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26353",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:02 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 June 2020",
}
@Article{Anonymous:2020:CIVz,
author = "Anonymous",
title = "Cover Image, Volume 41, Issue 22",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "22",
pages = "C1",
day = "15",
month = aug,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25959",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:03 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "07 July 2020",
}
@Article{Anonymous:2020:IIv,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "22",
pages = "1941--1945",
day = "15",
month = aug,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25960",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:03 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "07 July 2020",
}
@Article{Pecoraro:2020:SEP,
author = "Adriana Pecoraro and Eduardo Schiavo and Pasqualino
Maddalena and Ana B. Mu{\~n}oz-Garc{\'\i}a and Michele
Pavone",
title = "Structural and electronic properties of defective
{$2$D} transition metal dichalcogenide
heterostructures",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "22",
pages = "1946--1955",
day = "15",
month = aug,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26364",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:03 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 June 2020",
}
@Article{Hidalgo-Rosa:2020:SME,
author = "Yoan Hidalgo-Rosa and Manuel A. Treto-Su{\'a}rez and
Eduardo Schott and Ximena Zarate and Day{\'a}n
P{\'a}ez-Hern{\'a}ndez",
title = "Sensing mechanism elucidation of a europium({III})
metal-organic framework selective to aniline: a
theoretical insight by means of multiconfigurational
calculations",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "22",
pages = "1956--1964",
day = "15",
month = aug,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26365",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:03 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 June 2020",
}
@Article{Vilela:2020:PDZ,
author = "Edda B. Vilela and Henrique A. Fernandes and F{\'a}bio
L. Paranhos Costa and Paulo F. Gomes",
title = "Phase diagrams of the {Ziff--Gulari--Barshad} model on
random networks",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "22",
pages = "1965--1972",
day = "15",
month = aug,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26366",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:03 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "29 June 2020",
}
@Article{Hirakawa:2020:BME,
author = "Teruo Hirakawa and David R. Bowler and Tsuyoshi
Miyazaki and Yoshitada Morikawa and Lionel A.
Truflandier",
title = "Blue moon ensemble simulation of aquation free energy
profiles applied to mono and bifunctional platinum
anticancer drugs",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "22",
pages = "1973--1984",
day = "15",
month = aug,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26367",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:03 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 June 2020",
}
@Article{Sikorska:2020:MLJ,
author = "Celina Sikorska and Nicola Gaston",
title = "Modified {Lennard-Jones} potentials for nanoscale
atoms",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "22",
pages = "1985--2000",
day = "15",
month = aug,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26368",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:03 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 June 2020",
}
@Article{Orjan:2020:CDG,
author = "Erik M. Orj{\'a}n and Andr{\'a}s B. Nacsa and
G{\'a}bor Czak{\'o}",
title = "Conformers of dehydrogenated glycine isomers",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "22",
pages = "2001--2014",
day = "15",
month = aug,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26375",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:03 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 June 2020",
}
@Article{Anonymous:2020:CIVba,
author = "Anonymous",
title = "Cover Image, Volume 41, Issue 23",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "23",
pages = "C1",
day = "5",
month = sep,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25963",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:03 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 July 2020",
}
@Article{Anonymous:2020:IIw,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "23",
pages = "2017--2021",
day = "5",
month = sep,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25964",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:03 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 July 2020",
}
@Article{Mancera:2020:DAR,
author = "Jennifer Paola Hern{\'a}ndez Mancera and Francisco
N{\'u}{\~n}ez-Zarur and Soledad Guti{\'e}rrez-Oliva and
Alejandro Toro-Labb{\'e} and Ricardo Vivas-Reyes",
title = "{Diels--Alder} reaction mechanisms of substituted
chiral anthracene: a theoretical study based on the
reaction force and reaction electronic flux",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "23",
pages = "2022--2032",
day = "5",
month = sep,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26360",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:03 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 June 2020",
}
@Article{Fregoni:2020:PSC,
author = "Jacopo Fregoni and Stefano Corni and Maurizio Persico
and Giovanni Granucci",
title = "Photochemistry in the strong coupling regime: a
trajectory surface hopping scheme",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "23",
pages = "2033--2044",
day = "5",
month = sep,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26369",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:03 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "01 July 2020",
}
@Article{Madabeni:2020:CMB,
author = "Andrea Madabeni and Marco {Dalla Tiezza} and
Folorunsho Bright Omage and Pablo Andrei Nogara and
Marco Bortoli and Jo{\~a}o Batista Teixeira Rocha and
Laura Orian",
title = "Chalcogen-mercury bond formation and disruption in
model {Rabenstein}'s reactions: a computational
analysis",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "23",
pages = "2045--2054",
day = "5",
month = sep,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26371",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:03 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 July 2020",
}
@Article{Pech:2020:QCT,
author = "Cecilia Gomez Pech and Pi A. B. Haase and
Dumitru-Claudiu Sergentu and Anastasia Borschevsky and
Julien Pilm{\'e} and Nicolas Galland and R{\'e}mi
Maurice",
title = "Quantum chemical topology at the spin-orbit
configuration interaction level: Application to
astatine compounds",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "23",
pages = "2055--2065",
day = "5",
month = sep,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26373",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:03 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "03 July 2020",
}
@Article{Waldrop:2020:ICC,
author = "Jonathan M. Waldrop and Konrad Patkowski",
title = "Interactions of {CO$_2$} with cluster models of
metal-organic frameworks",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "23",
pages = "2066--2083",
day = "5",
month = sep,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26377",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:03 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 July 2020",
}
@Article{PhD:2020:SSS,
author = "Sergey S. Akimenko PhD and Galina D. Anisimova and
Anastasiya I. Fadeeva and Vasiliy F. Fefelov PhD and
Vitaliy A. Gorbunov PhD and Tatyana R. Kayumova and
Alexander V. Myshlyavtsev Prof and Marta D.
Myshlyavtseva Prof and Pavel V. Stishenko PhD",
title = "{SuSMoST}: Surface Science Modeling and Simulation
Toolkit",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "23",
pages = "2084--2097",
day = "5",
month = sep,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26370",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:03 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "03 July 2020",
}
@Article{Anonymous:2020:CIVbb,
author = "Anonymous",
title = "Cover Image, Volume 41, Issue 24",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "24",
pages = "C1",
day = "15",
month = sep,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25967",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:03 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 July 2020",
}
@Article{Anonymous:2020:IIx,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "24",
pages = "2099--2103",
day = "15",
month = sep,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25968",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:03 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 July 2020",
}
@Article{Bayati:2020:HPT,
author = "Mahsa Bayati and Miriam Leeser and Jaydeep P.
Bardhan",
title = "High-performance transformation of protein structure
representation from internal to {Cartesian}
coordinates",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "24",
pages = "2104--2114",
day = "15",
month = sep,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26372",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:03 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 July 2020",
}
@Article{Ding:2020:EEP,
author = "Chen Ding and Jingwei Weng and Tonghao Shen and Xin
Xu",
title = "The enhanced extended phenomenological kinetics method
to deal with timescale disparity problem among
different reaction pathways",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "24",
pages = "2115--2123",
day = "15",
month = sep,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26374",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:03 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "02 July 2020",
}
@Article{Hoffmann:2020:PEE,
author = "Guillaume Hoffmann and Muhammet Balcilar and Vincent
Tognetti and Pierre H{\'e}roux and Beno{\^\i}t
Ga{\"u}z{\`e}re and S{\'e}bastien Adam and Laurent
Joubert",
title = "Predicting experimental electrophilicities from
quantum and topological descriptors: a machine learning
approach",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "24",
pages = "2124--2136",
day = "15",
month = sep,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26376",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:03 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 July 2020",
}
@Article{Spotte-Smith:2020:ADA,
author = "Evan Walter Clark Spotte-Smith and Peiyuan Yu and
Samuel M. Blau and Ravi S. Prasher and Anubhav Jain",
title = "Aqueous {Diels--Alder} reactions for thermochemical
storage and heat transfer fluids identified using
density functional theory",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "24",
pages = "2137--2150",
day = "15",
month = sep,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26378",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:03 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 July 2020",
}
@Article{Douglas-Gallardo:2020:ESB,
author = "Oscar A. Douglas-Gallardo and Ian Shepherd and Simon
J. Bennie and Kara E. Ranaghan and Adrian J. Mulholland
and Esteban V{\"o}hringer-Martinez",
title = "Electronic structure benchmark calculations of
{CO$_2$} fixing elementary chemical steps in {RuBisCO}
using the projector-based embedding approach",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "24",
pages = "2151--2157",
day = "15",
month = sep,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26380",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:03 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "08 July 2020",
}
@Article{Omotuyi:2020:ASR,
author = "I. Olaposi Omotuyi and Oyekanmi Nash and O. Basiru
Ajiboye and C. Gift Iwegbulam and E. Babatunji Oyinloye
and O. Abimbola Oyedeji and Z. Abimbola Kashim and
Kunle Okaiyeto",
title = "Atomistic simulation reveals structural mechanisms
underlying {D614G} spike glycoprotein-enhanced fitness
in {SARS-COV-2}",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "24",
pages = "2158--2161",
day = "15",
month = sep,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26383",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:03 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 July 2020",
}
@Article{Anonymous:2020:CI,
author = "Anonymous",
title = "Cover Image",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "25",
pages = "C1",
day = "30",
month = sep,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25971",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:04 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "08 August 2020",
}
@Article{Anonymous:2020:IIy,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "25",
pages = "2163--2167",
day = "30",
month = sep,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25972",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:04 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "08 August 2020",
}
@Article{Saputri:2020:CLA,
author = "Wahyu Dita Saputri and Harno Dwi Pranowo and Manuel J.
Schuler and Thomas S. Hofer",
title = "{Cu$^{2+}$} in liquid ammonia --- the impact of
solvent flexibility and electron correlation in ab
initio quantum mechanical charge field molecular
dynamics",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "25",
pages = "2168--2176",
day = "30",
month = sep,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26379",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:04 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "31 July 2020",
}
@Article{Stylianakis:2020:BBS,
author = "Ioannis Stylianakis and Ariella Shalev and Steve
Scheiner and Michael P. Sigalas and Isaiah T. Arkin and
Nikolas Glykos and Antonios Kolocouris",
title = "The balance between side-chain and backbone-driven
association in folding of the $ \alpha $-helical
influenza {A} transmembrane peptide",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "25",
pages = "2177--2188",
day = "30",
month = sep,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26381",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:04 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "31 July 2020",
}
@Article{Garnier:2020:FEC,
author = "Ludovic Garnier and Christine Bonal and Patrice
Malfreyt",
title = "Free-energy calculations of the host-guest association
in grafted supramolecular assemblies",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "25",
pages = "2189--2196",
day = "30",
month = sep,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26382",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:04 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "30 July 2020",
}
@Article{Ozen:2020:TSA,
author = "Cihan Ozen and Toshifumi Satoh and Satoshi Maeda",
title = "A theoretical study on the alkali metal
carboxylate-promoted {L}-lactide polymerization",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "25",
pages = "2197--2202",
day = "30",
month = sep,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26386",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:04 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "31 July 2020",
}
@Article{Mashkovtsev:2020:EMI,
author = "Denis Mashkovtsev and Wataru Mizukami and Jacek
Korchowiec and Anna Stachowicz-Ku'snierz and Yuriko
Aoki",
title = "Elongation method with intermediate mechanical and
electrostatic embedding for geometry optimizations of
polymers",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "25",
pages = "2203--2212",
day = "30",
month = sep,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26389",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:04 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "30 July 2020",
}
@Article{Anisimov:2020:IEC,
author = "Aleksei A. Anisimov and Ivan V. Ananyev",
title = "Interatomic exchange-correlation interaction energy
from a measure of quantum theory of atoms in molecules
topological bonding: a diatomic case",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "25",
pages = "2213--2222",
day = "30",
month = sep,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26390",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:04 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "30 July 2020",
}
@Article{Ahmadvand:2020:CI,
author = "Zeinab Ahmadvand and Mehdi Bayat and Mohammad Ali
Zolfigol",
title = "Cover Image",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "26",
pages = "C1",
day = "5",
month = oct,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25975",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:04 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 August 2020",
}
@Article{Raucci:2020:CIV,
author = "Umberto Raucci and Fulvio Perrella and Greta Donati
and Maria Zoppi and Alessio Petrone and Nadia Rega",
title = "Cover Image, Volume 41, Issue 26",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "26",
pages = "C2",
day = "5",
month = oct,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26410",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:04 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 August 2020",
}
@Article{Anonymous:2020:IIz,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "26",
pages = "2223--2227",
day = "5",
month = oct,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25976",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:04 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 August 2020",
}
@Article{Raucci:2020:IMD,
author = "Umberto Raucci and Fulvio Perrella and Greta Donati
and Maria Zoppi and Alessio Petrone and Nadia Rega",
title = "Ab-initio molecular dynamics and hybrid
explicit-implicit solvation model for aqueous and
nonaqueous solvents: {GFP} chromophore in water and
methanol solution as case study",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "26",
pages = "2228--2239",
day = "5",
month = oct,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26384",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:04 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "08 August 2020",
}
@Article{Yoshida:2020:ELS,
author = "Yuichiro Yoshida and Hayato Yokoi and Hirofumi Sato",
title = "Energy landscape study of water splitting and {H$_2$}
evolution at a {ruthenium(II)} pincer complex",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "26",
pages = "2240--2250",
day = "5",
month = oct,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26385",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:04 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "29 July 2020",
}
@Article{Unzueta:2020:PCM,
author = "Pablo A. Unzueta and Gregory J. O. Beran",
title = "Polarizable continuum models provide an effective
electrostatic embedding model for fragment-based
chemical shift prediction in challenging systems",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "26",
pages = "2251--2265",
day = "5",
month = oct,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26388",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:04 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "04 August 2020",
}
@Article{Castor-Villegas:2020:SHB,
author = "V{\'\i}ctor Manuel Castor-Villegas and Jos{\'e} Manuel
Guevara-Vela and Wilmer E. Vallejo Narv{\'a}ez and
{\'A}ngel Mart{\'\i}n Pend{\'a}s and Tom{\'a}s
Rocha-Rinza and Alberto Fern{\'a}ndez-Alarc{\'o}n",
title = "On the strength of hydrogen bonding within water
clusters on the coordination limit",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "26",
pages = "2266--2277",
day = "5",
month = oct,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26391",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:04 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "06 August 2020",
}
@Article{Hernandez-Rodriguez:2020:MSS,
author = "Erix W. Hern{\'a}ndez-Rodr{\'\i}guez and Andr{\'e}s M.
Escorcia and Marc W. van der Kamp and Ana L.
Montero-Alejo and Julio Caballero",
title = "Multi-scale simulation reveals that an amino acid
substitution increases photosensitizing reaction inputs
in Rhodopsins",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "26",
pages = "2278--2295",
day = "5",
month = oct,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26392",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:04 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "05 August 2020",
}
@Article{Ahmadvand:2020:TPP,
author = "Zeinab Ahmadvand and Mehdi Bayat and Mohammad Ali
Zolfigol",
title = "Toward prediction of the precatalyst activation
mechanism through the cross-coupling reactions:
Reduction of {Pd(II)} to {Pd(0)} in precatalyst of the
type {Pd-PEPPSI}",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "26",
pages = "2296--2309",
day = "5",
month = oct,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26393",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:04 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "05 August 2020",
}
@Article{Klaja:2020:CI,
author = "Oskar Klaja and James A. Frank and Dirk Trauner and
Ana-Nicoleta Bondar",
title = "Cover Image",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "27",
pages = "C1",
day = "15",
month = oct,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25979",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:04 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 August 2020",
}
@Article{Anonymous:2020:IIba,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "27",
pages = "2311--2315",
day = "15",
month = oct,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25980",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:04 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 August 2020",
}
@Article{Yang:2020:EME,
author = "Sheng-Chun Yang and Bin Li and You-Liang Zhu and Aatto
Laaksonen and Yong-Lei Wang",
title = "The {ENUF} method --- {Ewald} summation based on
nonuniform fast {Fourier} transform: Implementation,
parallelization, and application",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "27",
pages = "2316--2335",
day = "15",
month = oct,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26395",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:04 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 August 2020",
}
@Article{Klaja:2020:PEF,
author = "Oskar Klaja and James A. Frank and Dirk Trauner and
Ana-Nicoleta Bondar",
title = "Potential energy function for a photo-switchable lipid
molecule",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "27",
pages = "2336--2351",
day = "15",
month = oct,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26387",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:04 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "04 August 2020",
}
@Article{Dorofeeva:2020:APN,
author = "Olga V. Dorofeeva",
title = "Accurate prediction of norbornadiene cycle enthalpies
by {DLPNO-CCSD(T$_1$)\slash CBS} method",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "27",
pages = "2352--2364",
day = "15",
month = oct,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26394",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:04 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 August 2020",
}
@Article{Ammar:2020:FCW,
author = "Abdallah Ammar and Arnaud Leclerc and Lorenzo Ugo
Ancarani",
title = "Fitting continuum wavefunctions with complex
{Gaussians}: Computation of ionization cross sections",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "27",
pages = "2365--2377",
day = "15",
month = oct,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26396",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:04 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 August 2020",
}
@Article{Per:2020:RRS,
author = "Manolo C. Per and Emily K. Fletcher and Ellen T. Swann
and Deidre M. Cleland",
title = "Reliable radical stabilization energies from diffusion
{Monte Carlo} calculations",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "27",
pages = "2378--2382",
day = "15",
month = oct,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26397",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:04 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 August 2020",
}
@Article{Anonymous:2020:IIbb,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "28",
pages = "2383--2387",
day = "30",
month = oct,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25984",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:05 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 September 2020",
}
@Article{Chamkin:2020:DDC,
author = "Aleksandr A. Chamkin and Elena S. Serkova",
title = "{DFT}, {DLPNO-CCSD(T)}, and {NEVPT2} benchmark study
of the reaction between ferrocenium and
trimethylphosphine",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "28",
pages = "2388--2397",
day = "30",
month = oct,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26398",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:05 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 August 2020",
}
@Article{Jana:2020:ESB,
author = "Gourhari Jana and Pratim K. Chattaraj",
title = "Effect of substitution on the bonding in {He} dimer
confined within dodecahedrane: a computational study",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "28",
pages = "2398--2405",
day = "30",
month = oct,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26403",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:05 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 August 2020",
}
@Article{Yoshidome:2020:CRA,
author = "Takashi Yoshidome and Mitsunori Ikeguchi and Masateru
Ohta",
title = "Comprehensive {3D-RISM} analysis of the hydration of
small molecule binding sites in ligand-free protein
structures",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "28",
pages = "2406--2419",
day = "30",
month = oct,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26406",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:05 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 August 2020",
}
@Article{Chenouf:2020:EEC,
author = "Jamal Chenouf and Mourad Boutahir and Brahim Fakrach
and Abdelhai Rahmani and Hassane Chadli and Patrick
Hermet and Jose Mej{\'\i}a-L{\'o}pez and Abdelali
Rahmani",
title = "Encapsulation effect of $ \pi $-conjugated
quaterthiophene on the radial breathing and tangential
modes of semiconducting and metallic single-walled
carbon nanotubes",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "28",
pages = "2420--2428",
day = "30",
month = oct,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26408",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:05 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 August 2020",
}
@Article{Friis:2020:MEI,
author = "Ida Friis and Alexey Verkhovtsev and Ilia A. Solov'yov
and Andrey V. Solov'yov",
title = "Modeling the effect of ion-induced shock waves and
{DNA} breakage with the reactive {CHARMM} force field",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "28",
pages = "2429--2439",
day = "30",
month = oct,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26399",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:05 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 August 2020",
}
@Article{Saito:2020:CI,
author = "Kohei Saito and Yuya Watabe and Takaaki Miyazaki and
Toshiyuki Takayanagi and Jun-ya Hasegawa",
title = "Cover Image",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "29",
pages = "C1",
month = nov,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25987",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:05 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 September 2020",
}
@Article{Anonymous:2020:IIbc,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "29",
pages = "2441--2445",
month = nov,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25988",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:05 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 September 2020",
}
@Article{Ravaei:2020:BDA,
author = "Isa Ravaei and Seyed Mohammad Azami",
title = "Block deformation analysis: Density matrix blocks as
intramolecular deformation density",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "29",
pages = "2446--2458",
month = nov,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26400",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:05 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 August 2020",
}
@Article{Paiva:2020:AVD,
author = "Pedro Paiva and Maria J. Ramos and Pedro A.
Fernandes",
title = "Assessing the validity of {DLPNO-CCSD(T)} in the
calculation of activation and reaction energies of
ubiquitous enzymatic reactions",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "29",
pages = "2459--2468",
month = nov,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26401",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:05 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "03 September 2020",
}
@Article{Balasubramanian:2020:NWO,
author = "Krishnan Balasubramanian",
title = "Nonrigid water octamer: Computations with the
$8$-cube",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "29",
pages = "2469--2484",
month = nov,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26402",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:05 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "04 September 2020",
}
@Article{Lefrancois-Gagnon:2020:TUS,
author = "Kevin M. Lefran{\c{c}}ois-Gagnon and Robert C.
Mawhinney",
title = "Toward universal substituent constants: Model
chemistry sensitivity of descriptors from the quantum
theory of atoms in molecules",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "29",
pages = "2485--2503",
month = nov,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26404",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:05 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "31 August 2020",
}
@Article{Chaparro:2020:PPB,
author = "Gustavo Chaparro and Andr{\'e}s Mej{\'\i}a",
title = "{Phasepy}: a {Python} based framework for fluid phase
equilibria and interfacial properties computation",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "29",
pages = "2504--2526",
month = nov,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26405",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:05 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "01 September 2020",
}
@Article{Saito:2020:SIMb,
author = "Kohei Saito and Yuya Watabe and Takaaki Miyazaki and
Toshiyuki Takayanagi and Jun-ya Hasegawa",
title = "Spin-inversion mechanisms in {O$_2$} binding to a
model heme compound: a perspective from nonadiabatic
wave packet calculations",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "29",
pages = "2527--2537",
month = nov,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26409",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:05 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 August 2020",
}
@Article{Vega:2020:CI,
author = "Lorena Vega and Francesc Vi{\~n}es",
title = "Cover Image",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "30",
pages = "C1",
day = "15",
month = nov,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26436",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:05 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 October 2020",
}
@Article{Anonymous:2020:IIbd,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "30",
pages = "2539--2543",
day = "15",
month = nov,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25992",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:05 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 October 2020",
}
@Article{Choudhuri:2020:SBB,
author = "Kesaban Sankar Roy Choudhuri and Seema Mishra",
title = "Structural basis of {BMP-2} and {BMP-7} interactions
with antagonists {Gremlin-1} and {Noggin} in
{Glioblastoma} tumors",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "30",
pages = "2544--2561",
day = "15",
month = nov,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26407",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:05 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 September 2020",
}
@Article{Najibi:2020:DDC,
author = "Asim Najibi and Lars Goerigk",
title = "{DFT-D4} counterparts of leading
meta-generalized-gradient approximation and hybrid
density functionals for energetics and geometries",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "30",
pages = "2562--2572",
day = "15",
month = nov,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26411",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:05 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "01 September 2020",
}
@Article{Muller:2020:RTT,
author = "Carolin M{\"u}ller and Manas Sharma and Marek Sierka",
title = "Real-time time-dependent density functional theory
using density fitting and the continuous fast multipole
method",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "30",
pages = "2573--2582",
day = "15",
month = nov,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26412",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:05 MST 2021",
bibsource = "https://www.math.utah.edu/pub/bibnet/subjects/fastmultipole.bib;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 September 2020",
}
@Article{Gutsev:2020:IBD,
author = "Lavrenty G. Gutsev and Sergey M. Aldoshin and Gennady
L. Gutsev",
title = "Influence of back donation effects on the structure of
{ZnO} nanoclusters",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "30",
pages = "2583--2590",
day = "15",
month = nov,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26413",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:05 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 September 2020",
}
@Article{Stachowicz-Kusnierz:2020:CDM,
author = "Anna Stachowicz-Ku'snierz and Beata Korchowiec and
Jacek Korchowiec",
title = "Charge distributions for molecular dynamics
simulations from self-consistent polarization method",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "30",
pages = "2591--2597",
day = "15",
month = nov,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26414",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:05 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "09 September 2020",
}
@Article{Vega:2020:GGA,
author = "Lorena Vega and Francesc Vi{\~n}es",
title = "Generalized gradient approximation adjusted to
transition metals properties: Key roles of exchange and
local spin density",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "30",
pages = "2598--2603",
day = "15",
month = nov,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26415",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:05 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "09 September 2020",
}
@Article{Anonymous:2020:IIbe,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "31",
pages = "2605--2609",
day = "5",
month = dec,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.25996",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:06 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 October 2020",
}
@Article{Evarestov:2020:TAC,
author = "Robert A. Evarestov and Alexei Kuzmin",
title = "Topological analysis of chemical bonding in the
layered {FePSe$_3$} upon pressure-induced phase
transitions",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "31",
pages = "2610--2623",
day = "5",
month = dec,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26416",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:06 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "09 September 2020",
}
@Article{Patel:2020:DCI,
author = "Neha Patel and Minhajul Arfeen and Tejender Singh and
Shweta Bhagat and Ajay Sakhare and Prasad V. Bharatam",
title = "Divalent {N$^I$} Compounds: Identifying new
Carbocyclic Carbenes to Design Nitreones using Quantum
Chemical Methods",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "31",
pages = "2624--2633",
day = "5",
month = dec,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26417",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:06 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 September 2020",
}
@Article{Muthusivarajan:2020:RAR,
author = "Rajarajeswari Muthusivarajan and William J. Allen and
Ashok D. Pehere and Konstantin V. Sokolov and David
Fuentes",
title = "Role of alkylated residues in the tetrapeptide
self-assembly --- a molecular dynamics study",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "31",
pages = "2634--2640",
day = "5",
month = dec,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26419",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:06 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 September 2020",
}
@Article{Tran:2020:ESN,
author = "Van Tan Tran and Quoc Tri Tran",
title = "Electronic structures of {NbGe$_n^{- / 0 / +}$} ($ n =
1$---$3$) clusters from multiconfigurational {CASPT2}
and density matrix renormalization group-{CASPT2}
calculations",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "31",
pages = "2641--2652",
day = "5",
month = dec,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26420",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:06 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 September 2020",
}
@Article{Sosa:2020:ELE,
author = "Akari Narayama Sosa and Israel Gonz{\'a}lez and
Alejandro Trejo and {\'A}lvaro Miranda and Fernando
Salazar and Miguel Cruz-Irisson",
title = "Effects of lithium on the electronic properties of
porous {Ge} as anode material for batteries",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "31",
pages = "2653--2662",
day = "5",
month = dec,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26421",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:06 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 September 2020",
}
@Article{Eisele:2020:MMK,
author = "Sebastian Eisele and Steffen Grieshammer",
title = "{MOCASSIN}: {Metropolis} and kinetic {Monte Carlo} for
solid electrolytes",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "31",
pages = "2663--2677",
day = "5",
month = dec,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26418",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:06 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 September 2020",
}
@Article{Anonymous:2020:IIbf,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "32",
pages = "2679--2683",
day = "15",
month = dec,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26000",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:06 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 November 2020",
}
@Article{Banik:2020:QMS,
author = "Sindrila Dutta Banik and Arindam Bankura and Amalendu
Chandra",
title = "A {QM\slash MM} simulation study of transamination
reaction at the active site of aspartate
aminotransferase: Free energy landscape and proton
transfer pathways",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "32",
pages = "2684--2694",
day = "15",
month = dec,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26422",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:06 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 September 2020",
}
@Article{deBeer:2020:CBM,
author = "Shane de Beer and Ignacy Cukrowski and Jurgens H. de
Lange",
title = "Characterization of bonding modes in metal complexes
through electron density cross-sections",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "32",
pages = "2695--2706",
day = "15",
month = dec,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26423",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:06 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 September 2020",
}
@Article{Wang:2020:PPC,
author = "Ting Wang and Yingjin Ma and Lian Zhao and Jinrong
Jiang",
title = "Portably parallel construction of a
configuration-interaction wave function from a
matrix-product state using the {Charm++} framework",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "32",
pages = "2707--2721",
day = "15",
month = dec,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26424",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:06 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 September 2020",
}
@Article{Gao:2020:GRR,
author = "Bin Gao",
title = "General recurrence-relation generation scheme for
molecular integral evaluation",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "32",
pages = "2722--2739",
day = "15",
month = dec,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26425",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:06 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 September 2020",
}
@Article{Diem:2020:EDC,
author = "Matthias Diem and Chris Oostenbrink",
title = "The effect of different cutoff schemes in molecular
simulations of proteins",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "32",
pages = "2740--2749",
day = "15",
month = dec,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26426",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:06 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "07 October 2020",
}
@Article{Valdes:2020:TSA,
author = "Esther Agacino Vald{\'e}s and Gustavo Taviz{\'o}n and
Pablo de la Mora",
title = "Theoretical study of {Au$_n$} clusters ($ n = 1$--$5$)
deposited on a rutile {TiO$_2$ (110)} slab, concerning
structure and stability",
journal = j-J-COMPUT-CHEM,
volume = "41",
number = "32",
pages = "2750--2757",
day = "15",
month = dec,
year = "2020",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26427",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:06 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 September 2020",
}
@Article{Ebisawa:2021:CI,
author = "Shuichi Ebisawa and Takuro Tsutsumi and Tetsuya
Taketsugu",
title = "Cover Image",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "1",
pages = "i--i",
day = "5",
month = jan,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26225",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon May 17 16:26:12 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "30 November 2020",
}
@Article{Anonymous:2021:IIa,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "1",
pages = "1--5",
day = "5",
month = jan,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26226",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon May 17 16:26:12 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 November 2020",
}
@Article{Wu:2021:AHP,
author = "Zhenghao Wu and Andreas Kalogirou and Antonio {De
Nicola} and Giuseppe Milano and Florian
M{\"u}ller-Plathe",
title = "Atomistic hybrid particle-field molecular dynamics
combined with slip-springs: Restoring entangled
dynamics to simulations of polymer melts",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "1",
pages = "6--18",
day = "5",
month = jan,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26428",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon May 17 16:26:12 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "03 October 2020",
}
@Article{Shimoyama:2021:ADF,
author = "Hiromitsu Shimoyama and Yasushige Yonezawa",
title = "Atomistic detailed free-energy landscape of
intrinsically disordered protein studied by multi-scale
divide-and-conquer molecular dynamics simulation",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "1",
pages = "19--26",
day = "5",
month = jan,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26429",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon May 17 16:26:12 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "08 October 2020",
}
@Article{Ebisawa:2021:GAA,
author = "Shuichi Ebisawa and Takuro Tsutsumi and Tetsuya
Taketsugu",
title = "Geometric analysis of anharmonic downward distortion
following paths",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "1",
pages = "27--39",
day = "5",
month = jan,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26430",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon May 17 16:26:12 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 October 2020",
}
@Article{Sadjadi:2021:BMG,
author = "SeyedAbdolreza Sadjadi and Ch{\'e}rif F. Matta and Ian
P. Hamilton",
title = "Bonding and metastability for {Group 12} dications",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "1",
pages = "40--49",
day = "5",
month = jan,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26431",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon May 17 16:26:12 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 October 2020",
}
@Article{Kotowski:2021:PEA,
author = "Krzysztof Kotowski and Tomasz Smolarczyk and Irena
Roterman-Konieczna and Katarzyna Stapor",
title = "{ProteinUnet} --- an efficient alternative to
{SPIDER3}-single for sequence-based prediction of
protein secondary structures",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "1",
pages = "50--59",
day = "5",
month = jan,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26432",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon May 17 16:26:12 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 October 2020",
}
@Article{delCastillo:2021:IGA,
author = "Roxana M. del Castillo and Estrella Ramos and Ana
Mart{\'\i}nez",
title = "Interaction of graphene with antipsychotic drugs: Is
there any charge transfer process?",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "1",
pages = "60--65",
day = "5",
month = jan,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26433",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon May 17 16:26:12 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 October 2020",
}
@Article{Anonymous:2021:IIb,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "2",
pages = "67--71",
day = "15",
month = jan,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26230",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:06 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "01 December 2020",
}
@Article{Muya:2021:SSB,
author = "Jules Tshishimbi Muya and Bienfait Kabuyaya Isamura
and Issofa Patouossa and Minh Tho Nguyen and Arnout
Ceulemans",
title = "Structure, stability and bonding of the leapfrog
{B$_{24}^{0, \pm 1, \pm 2}$}",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "2",
pages = "72--80",
day = "15",
month = jan,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26434",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:06 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 October 2020",
}
@Article{Wei:2021:AES,
author = "Wen-Jie Wei and Per E. M. Siegbahn",
title = "The active {E4} structure of nitrogenase studied with
different {DFT} functionals",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "2",
pages = "81--85",
day = "15",
month = jan,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26435",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:06 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 October 2020",
}
@Article{Kwapien:2021:IIE,
author = "Karolina Kwapien and Laurent Gavara and Jean-Denis
Docquier and Doroth{\'e}e Berthomieu and
Jean-Fran{\c{c}}ois Hernandez and Nohad Gresh",
title = "Intermolecular interactions of the extended
recognition site of {VIM-2} metallo-$ \beta $-lactamase
with 1,2,4-triazole-3-thione inhibitors. {Validations}
of a polarizable molecular mechanics potential by ab
initio {QC}",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "2",
pages = "86--106",
day = "15",
month = jan,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26437",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:06 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 November 2020",
}
@Article{Konovalov:2021:MBN,
author = "Anton Konovalov and Benjamin C. B. Symons and Paul L.
A. Popelier",
title = "On the many-body nature of intramolecular forces in
{FFLUX} and its implications",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "2",
pages = "107--116",
day = "15",
month = jan,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26438",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:06 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 October 2020",
}
@Article{Ngo:2021:ELB,
author = "Son Tung Ngo",
title = "Estimating the ligand-binding affinity via $ \lambda
$-dependent umbrella sampling simulations",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "2",
pages = "117--123",
day = "15",
month = jan,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26439",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:06 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 October 2020",
}
@Article{Arrue:2021:SCB,
author = "Lily Arru{\'e} and Ricardo Pino-Rios",
title = "On the stability and chemical bond of noble gas halide
cations {NgX$^+$ (Ng = He--Rn; X = F--I)}",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "2",
pages = "124--129",
day = "15",
month = jan,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26440",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:06 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 October 2020",
}
@Article{Anonymous:2021:IIc,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "3",
pages = "131--135",
day = "30",
month = jan,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26234",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:07 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 December 2020",
}
@Article{Tashiro:2021:NGO,
author = "Motomichi Tashiro and Yutaka Imamura and Michio
Katouda",
title = "De novo generation of optically active small organic
molecules using {Monte Carlo} tree search combined with
recurrent neural network",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "3",
pages = "136--143",
day = "30",
month = jan,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26441",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:07 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 October 2020",
}
@Article{Feldt:2021:ALC,
author = "Milica Feldt and Alex Brown",
title = "Assessment of local coupled cluster methods for
excited states of {BODIPY\slash Aza-BODIPY} families",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "3",
pages = "144--155",
day = "30",
month = jan,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26442",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:07 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 October 2020",
}
@Article{Kondo:2021:RMT,
author = "Tomomi Kondo and Takehiko Sasaki and Sergi
Ruiz-Barragan and Jordi Ribas-Ari{\~n}o and Motoyuki
Shiga",
title = "Refined metadynamics through canonical sampling using
time-invariant bias potential: a study of polyalcohol
dehydration in hot acidic solutions",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "3",
pages = "156--165",
day = "30",
month = jan,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26443",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:07 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "29 October 2020",
}
@Article{Iuchi:2021:MEH,
author = "Satoru Iuchi and Nobuaki Koga",
title = "A model electronic {Hamiltonian} to describe low-lying
$d$--$d$ and metal-to-ligand charge-transfer excited
states of {[Fe(bpy)$_3$]$^{2+}$}",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "3",
pages = "166--179",
day = "30",
month = jan,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26444",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:07 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "04 November 2020",
}
@Article{Jharapla:2021:CDS,
author = "Prathap Kumar Jharapla and Subrata Mondal and
Ganapathy Vaitheeswaran",
title = "Comparative {DFT} study of vibrational, electronic,
and optical properties of energetic alkali metal salts
based on nitrogen-rich $5$-aminotetrazole",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "3",
pages = "180--191",
day = "30",
month = jan,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26445",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:07 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "01 November 2020",
}
@Article{Ohno:2021:HPG,
author = "Koichi Ohno and Naoki Kishimoto and Takeaki Iwamoto
and Hiroko Satoh and Hiromasa Watanabe",
title = "High performance global exploration of isomers and
isomerization channels on quantum chemical potential
energy surface of {H$_5$C$_2$NO$_2$}",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "3",
pages = "192--204",
day = "30",
month = jan,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26446",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:07 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "04 November 2020",
}
@Article{Anonymous:2021:IIe,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "4",
pages = "205--209",
day = "5",
month = feb,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26238",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:07 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "29 December 2020",
}
@Article{Sahu:2021:ICT,
author = "Nityananda Sahu and Jeremy O. Richardson and Robert
Berger",
title = "Instanton calculations of tunneling splittings in
chiral molecules",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "4",
pages = "210--221",
day = "5",
month = feb,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26447",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:07 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "01 December 2020",
}
@Article{Waite:2021:TSG,
author = "Simone L. Waite and Amir Karton and Bun Chan and
Alister J. Page",
title = "Thermochemical stabilities of giant fullerenes using
density functional tight binding theory and
isodesmic-type reactions",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "4",
pages = "222--230",
day = "5",
month = feb,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26449",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:07 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 November 2020",
}
@Article{Jung:2021:NPC,
author = "Jaewoon Jung and Chigusa Kobayashi and Kento Kasahara
and Cheng Tan and Akiyoshi Kuroda and Kazuo Minami and
Shigeru Ishiduki and Tatsuo Nishiki and Hikaru Inoue
and Yutaka Ishikawa and Michael Feig and Yuji Sugita",
title = "New parallel computing algorithm of molecular dynamics
for extremely huge scale biological systems",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "4",
pages = "231--241",
day = "5",
month = feb,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26450",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:07 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 November 2020",
}
@Article{Evarestov:2021:AIA,
author = "Robert A. Evarestov and Andrej I. Panin and Yuri S.
Tverjanovich",
title = "Argentophillic interactions in argentum chalcogenides:
First principles calculations and topological analysis
of electron density",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "4",
pages = "242--247",
day = "5",
month = feb,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26451",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:07 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "06 December 2020",
}
@Article{Nguyen:2021:PLE,
author = "Anh L. P. Nguyen and Thomas G. Mason and Benny D.
Freeman and Ekaterina I. Izgorodina",
title = "Prediction of lattice energy of benzene crystals: a
robust theoretical approach",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "4",
pages = "248--260",
day = "5",
month = feb,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26452",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:07 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 November 2020",
}
@Article{Mahajan:2021:CMF,
author = "Subhamoy Mahajan and Tian Tang",
title = "Comment on {``Martini force field for protonated
polyethyleneimine''}",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "4",
pages = "261--263",
day = "5",
month = feb,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26453",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:07 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 November 2020",
}
@Article{Anonymous:2021:IIf,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "5",
pages = "265--270",
day = "15",
month = feb,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26242",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:08 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 January 2021",
}
@Article{Hassan:2021:PSS,
author = "Mosavverul Hassan and Evangelos A. Coutsias",
title = "Protein secondary structure motifs: a kinematic
construction",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "5",
pages = "271--292",
day = "15",
month = feb,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26448",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:08 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 December 2020",
}
@Article{Beck:2021:UIH,
author = "Michael Edmund Beck and Christoph Riplinger and Frank
Neese and Giovanni Bistoni",
title = "Unraveling individual host-guest interactions in
molecular recognition from first principles quantum
mechanics: Insights into the nature of nicotinic
acetylcholine receptor agonist binding",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "5",
pages = "293--302",
day = "15",
month = feb,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26454",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:08 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 November 2020",
}
@Article{Jager:2021:VOP,
author = "Marc J{\"a}ger and Rolf Sch{\"a}fer",
title = "Variation of the optical properties with size and
composition of small, isolated {Cd$_x$Se$_y^+$}
clusters",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "5",
pages = "303--309",
day = "15",
month = feb,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26456",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:08 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 December 2020",
}
@Article{Lai:2021:NGC,
author = "San Kiong Lai and Chong Chiat Lim",
title = "Neutral gold clusters studied by the isothermal
{Brownian}-type molecular dynamics and metadynamics
molecular dynamics simulations",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "5",
pages = "310--325",
day = "15",
month = feb,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26457",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:08 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 December 2020",
}
@Article{Speelman:2021:ECS,
author = "Tom Speelman and Ana V. Cunha and R. K. Kathir and
Remco W. A. Havenith",
title = "Electronic couplings for singlet fission: Orbital
choice and extrapolation to the complete basis set
limit",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "5",
pages = "326--333",
day = "15",
month = feb,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26458",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:08 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "08 December 2020",
}
@Article{Laplaza:2021:OEN,
author = "Rub{\'e}n Laplaza and Carlos C{\'a}rdenas and Patrick
Chaquin and Julia Contreras-Garc{\'\i}a and Paul W.
Ayers",
title = "Orbital energies and nuclear forces in {DFT}:
Interpretation and validation",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "5",
pages = "334--343",
day = "15",
month = feb,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26459",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:08 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 December 2020",
}
@Article{Mendanha:2021:MDS,
author = "Karinna Mendanha and Richard Costa Prado and Leonardo
Bruno Assis Oliveira and Guilherme Colherinhas",
title = "Molecular dynamic simulations, {GIAO-NMR} and {TD-DFT}
spectroscopy analyze for zwitterionic isoleucine
{(ILE)$_N$, $ 1 \leq N \leq 6$}, in water solution",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "5",
pages = "344--357",
day = "15",
month = feb,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26460",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:08 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "07 December 2020",
}
@Article{Liu:2021:AAS,
author = "Xiaorong Liu and Xiping Gong and Jianhan Chen",
title = "Accelerating atomistic simulations of proteins using
multiscale enhanced sampling with independent
tempering",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "5",
pages = "358--364",
day = "15",
month = feb,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26461",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:08 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 December 2020",
}
@Article{Gieseking:2021:NRM,
author = "Rebecca L. M. Gieseking",
title = "A new release of {MOPAC} incorporating the {INDO/S}
semiempirical model with {CI} excited states",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "5",
pages = "365--378",
day = "15",
month = feb,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26455",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:08 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 November 2020",
}
@Article{Chen:2021:CLS,
author = "Jianfu Chen and Menglei Jia and Peijun Hu and Haifeng
Wang",
title = "{CATKINAS}: a large-scale catalytic microkinetic
analysis software for mechanism auto-analysis and
catalyst screening",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "5",
pages = "379--391",
day = "15",
month = feb,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26464",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:08 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 December 2020",
}
@Article{Blasiak:2021:CI,
author = "Bartosz B{\l}asiak and Joanna D. Bednarska and Marta
Cho{\l}uj and Robert W. G{\'o}ra and Wojciech
Bartkowiak",
title = "Cover Image",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "6",
pages = "C1",
day = "5",
month = mar,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26245",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:08 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "22 January 2021",
}
@Article{Anonymous:2021:IIg,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "6",
pages = "393--397",
day = "5",
month = mar,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26246",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:08 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "22 January 2021",
}
@Article{Blasiak:2021:IEO,
author = "Bartosz B{\l}asiak and Joanna D. Bednarska and Marta
Cho{\l}uj and Robert W. G{\'o}ra and Wojciech
Bartkowiak",
title = "Ab initio effective one-electron potential operators:
Applications for charge-transfer energy in effective
fragment potentials",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "6",
pages = "398--411",
day = "5",
month = mar,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26462",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:08 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 December 2020",
}
@Article{Wang:2021:SWD,
author = "Yang Wang",
title = "Superposition of waves or densities: Which is the
nature of chemical resonance?",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "6",
pages = "412--417",
day = "5",
month = mar,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26463",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:08 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 December 2020",
}
@Article{Pechlaner:2021:MAB,
author = "Maria Pechlaner and Andreas P. Dorta and Zhixiong Lin
and Victor H. Rusu and Wilfred F. van Gunsteren",
title = "A method to apply bond-angle constraints in molecular
dynamics simulations",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "6",
pages = "418--434",
day = "5",
month = mar,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26466",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:08 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "22 December 2020",
}
@Article{Aaroen:2021:PVA,
author = "Ola Aar{\o}en and Henrik Ki{\ae}r and Enrico
Riccardi",
title = "{PyVisA}: Visualization and Analysis of path sampling
trajectories",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "6",
pages = "435--446",
day = "5",
month = mar,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26467",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:08 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 December 2020",
}
@Article{Marti:2021:QQA,
author = "Sergio Mart{\'\i}",
title = "{QMCube (QM$^3$)}: an all-purpose suite for multiscale
{QM\slash MM} calculations",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "6",
pages = "447--457",
day = "5",
month = mar,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26465",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:08 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 December 2020",
}
@Article{Verstraelen:2021:IPL,
author = "Toon Verstraelen and William Adams and Leila Pujal and
Alireza Tehrani and Braden D. Kelly and Luis Macaya and
Fanwang Meng and Michael Richer and Raymundo
Hern{\'a}ndez-Esparza and Xiaotian Derrick Yang and
Matthew Chan and Taewon David Kim and Maarten
Cools-Ceuppens and Valerii Chuiko and Esteban
V{\"o}hringer-Martinez and Paul W. Ayers and Farnaz
Heidar-Zadeh",
title = "{IOData}: a {Python} library for reading, writing, and
converting computational chemistry file formats and
generating input files",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "6",
pages = "458--464",
day = "5",
month = mar,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26468",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:08 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib;
https://www.math.utah.edu/pub/tex/bib/python.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 December 2020",
}
@Article{Anonymous:2021:IIh,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "7",
pages = "465--469",
day = "15",
month = mar,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26250",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:08 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 January 2021",
}
@Article{Sun:2021:REF,
author = "Tian-Yu Sun and Kai Chen and Huakang Zhou and Tingting
You and Penggang Yin and Xiao Wang",
title = "Revisiting the effect of $f$-functions in predicting
the right reaction mechanism for hypervalent iodine
reagents",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "7",
pages = "470--474",
day = "15",
month = mar,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26469",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:08 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 December 2020",
}
@Article{Sulka:2021:FNO,
author = "Martin Sulka and Mat{\'u}s Dubeck{\'y}",
title = "Fragmentation of natural orbital occupation
numbers-based diagnostic of differential multireference
character in complexes with hydrogen bonds",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "7",
pages = "475--483",
day = "15",
month = mar,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26470",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:08 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 December 2020",
}
@Article{Zhang:2021:CPC,
author = "Na Zhang and Jinhui Mi and Suhong Huo and Lingpeng
Meng and Xiaoyan Li",
title = "Computational prediction on the catalytic activity of
heterobimetallic complex featuring {M--M'} triple bond
in acetylene cyclotrimerization: Mechanistic study",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "7",
pages = "484--491",
day = "15",
month = mar,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26471",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:08 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 December 2020",
}
@Article{Mrovec:2021:DFO,
author = "Martin Mrovec and J. A. Berger",
title = "A diagonalization-free optimization algorithm for
solving {Kohn--Sham} equations of closed-shell
molecules",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "7",
pages = "492--504",
day = "15",
month = mar,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26472",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:08 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 December 2020",
}
@Article{Ahn:2021:ALR,
author = "Dae-Hwan Ahn and Jong-Won Song",
title = "Assessment of long-range corrected density functional
theory on the absorption and vibrationally resolved
fluorescence spectrum of carbon nanobelts",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "7",
pages = "505--515",
day = "15",
month = mar,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26473",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:08 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 December 2020",
}
@Article{Nanayakkara:2021:CEN,
author = "Sadisha Nanayakkara and Yunwen Tao and Elfi Kraka",
title = "Comment on {``Exploring nature and predicting strength
of hydrogen bonds: a correlation analysis between
atoms-in-molecules descriptors, binding energies, and
energy components of symmetry-adapted perturbation
theory''}",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "7",
pages = "516--521",
day = "15",
month = mar,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26475",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:08 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 December 2020",
}
@Article{Tanimoto:2021:CI,
author = "Shoichi Tanimoto and Koichi Tamura and Shigehiko
Hayashi and Norio Yoshida and Haruyuki Nakano",
title = "Cover Image",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "8",
pages = "C1",
day = "30",
month = mar,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26502",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:09 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 February 2021",
}
@Article{Anonymous:2021:IIi,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "8",
pages = "523--527",
day = "30",
month = mar,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26255",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:09 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 February 2021",
}
@Article{Casanova-Paez:2021:GDH,
author = "Marcos Casanova-P{\'a}ez and Lars Goerigk",
title = "Global double hybrids do not work for charge transfer:
a comment on {``Double hybrids and time-dependent
density functional theory: an implementation and
benchmark on charge transfer excited states''}",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "8",
pages = "528--533",
day = "30",
month = mar,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26478",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:09 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
note = "See \cite{Ottochian:2020:DHT}.",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "07 January 2021",
}
@Article{Brabec:2021:MPQ,
author = "Jiri Brabec and Jan Brandejs and Karol Kowalski and
Sotiris Xantheas and {\"O}rs Legeza and Libor Veis",
title = "Massively parallel quantum chemical density matrix
renormalization group method",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "8",
pages = "534--544",
day = "30",
month = mar,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26476",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:09 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "30 December 2020",
}
@Article{Zhang:2021:RDN,
author = "Lei Zhang and Qin Zhu and Liuzhou Gao and Linlin Yang
and Wei Li and Shuhua Li and Jun Zhu and Wei Wang and
Guixiang Zeng",
title = "Rational design of the nickel--borane complex for
efficient hydrogenation of styrene",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "8",
pages = "545--551",
day = "30",
month = mar,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26480",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:09 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "09 January 2021",
}
@Article{Tanimoto:2021:CMS,
author = "Shoichi Tanimoto and Koichi Tamura and Shigehiko
Hayashi and Norio Yoshida and Haruyuki Nakano",
title = "A computational method to simulate global
conformational changes of proteins induced by
cosolvent",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "8",
pages = "552--563",
day = "30",
month = mar,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26481",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:09 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 January 2021",
}
@Article{Tupikina:2021:EFH,
author = "Elena Yu. Tupikina and Peter M. Tolstoy and Anna A.
Titova and Mikhail A. Kostin and Gleb S. Denisov",
title = "Estimations of {FH$ \cdots $X} hydrogen bond energies
from {IR} intensities: {Iogansen}'s rule revisited",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "8",
pages = "564--571",
day = "30",
month = mar,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26482",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:09 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 January 2021",
}
@Article{Schuhmann:2021:IPM,
author = "Fabian Schuhmann and Vasili Korol and Ilia A.
Solov'yov",
title = "Introducing {Pep McConst} --- a user-friendly peptide
modeler for biophysical applications",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "8",
pages = "572--580",
day = "30",
month = mar,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26479",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:09 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 January 2021",
}
@Article{Anonymous:2021:IIj,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "9",
pages = "581--585",
day = "5",
month = apr,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26258",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:09 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 February 2021",
}
@Article{Rapallo:2021:EDT,
author = "Arnaldo Rapallo and Roberto Gaspari and Gianvito
Grasso and Andrea Danani",
title = "Extended diffusion theory: Recovering dynamics from
biased\slash accelerated molecular simulations",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "9",
pages = "586--599",
day = "5",
month = apr,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26474",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:09 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "22 December 2020",
}
@Article{Bedford:2021:NPI,
author = "John T. Bedford and Jennifer Poutsma and Norou Diawara
and Lesley H. Greene",
title = "The nature of persistent interactions in two model $
\beta $-grasp proteins reveals the advantage of
symmetry in stability",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "9",
pages = "600--607",
day = "5",
month = apr,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26477",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:09 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "03 February 2021",
}
@Article{Scoditti:2021:IEL,
author = "Stefano Scoditti and Vincenzo Vigna and Eslam Dabbish
and Emilia Sicilia",
title = "Iodido equatorial ligands influence on the mechanism
of action of {Pt(IV)} and {Pt(II)} anti-cancer
complexes: a {DFT} computational study",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "9",
pages = "608--619",
day = "5",
month = apr,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26483",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:09 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 January 2021",
}
@Article{Fujimori:2021:EBA,
author = "Toshikazu Fujimori and Masato Kobayashi and Tetsuya
Taketsugu",
title = "Energy-based automatic determination of buffer region
in the divide-and-conquer second-order
{M{\o}ller--Plesset} perturbation theory",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "9",
pages = "620--629",
day = "5",
month = apr,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26486",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:09 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "03 February 2021",
}
@Article{Trepte:2021:PCD,
author = "Kai Trepte and Sebastian Schwalbe",
title = "{porE}: a code for deterministic and systematic
analyses of porosities",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "9",
pages = "630--643",
day = "5",
month = apr,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26484",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:09 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 January 2021",
}
@Article{Segatta:2021:ISI,
author = "Francesco Segatta and Artur Nenov and Daniel R.
Nascimento and Niranjan Govind and Shaul Mukamel and
Marco Garavelli",
title = "{iSPECTRON}: a simulation interface for linear and
nonlinear spectra with ab-initio quantum chemistry
software",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "9",
pages = "644--659",
day = "5",
month = apr,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26485",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Mar 12 17:24:09 MST 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "08 February 2021",
}
@Article{Santos:2021:CI,
author = "Lucas {de Azevedo Santos} and Teodorico C. Ramalho and
Trevor A. Hamlin and F. Matthias Bickelhaupt",
title = "Cover Image",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "10",
pages = "C1",
day = "15",
month = apr,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26515",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon May 17 16:26:12 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 March 2021",
}
@Article{Anonymous:2021:IIk,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "10",
pages = "661--665",
day = "15",
month = apr,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26262",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon May 17 16:26:12 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 March 2021",
}
@Article{Gangopadhyay:2021:ANP,
author = "Ananya Gangopadhyay and Simon Winberg and Kevin J.
Naidoo",
title = "Anisotropic numerical potentials for coarse-grained
modeling from high-speed multidimensional lookup table
and interpolation algorithms",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "10",
pages = "666--675",
day = "15",
month = apr,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26487",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon May 17 16:26:12 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "06 February 2021",
}
@Article{Jimenez-Gravalos:2021:CEH,
author = "Fernando Jim{\'e}nez-Gr{\'a}valos and Miguel Gallegos
and {\'A}ngel Mart{\'\i}n Pend{\'a}s and Alexander S.
Novikov",
title = "Challenging the electrostatic $ \sigma $-hole picture
of halogen bonding using minimal models and the
interacting quantum atoms approach",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "10",
pages = "676--687",
day = "15",
month = apr,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26488",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon May 17 16:26:12 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 February 2021",
}
@Article{Santos:2021:CBH,
author = "Lucas de Azevedo Santos and Prof. Dr. Teodorico C.
Ramalho and Dr. Trevor A. Hamlin and Prof. Dr. F.
Matthias Bickelhaupt",
title = "Chalcogen bonds: Hierarchical ab initio benchmark and
density functional theory performance study",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "10",
pages = "688--698",
day = "15",
month = apr,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26489",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon May 17 16:26:12 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "05 February 2021",
}
@Article{Khajehpasha:2021:NST,
author = "Ehsan Rahmatizad Khajehpasha and Stefan Goedecker and
S. Alireza Ghasemi",
title = "New strontium titanate polymorphs under high
pressure",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "10",
pages = "699--705",
day = "15",
month = apr,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26490",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon May 17 16:26:12 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "08 February 2021",
}
@Article{Bates:2021:CIB,
author = "Thomas G. Bates and Jurgens H. de Lange and Ignacy
Cukrowski",
title = "The {CH$ \cdots $HC} interaction in biphenyl is a
delocalized, molecular-wide and entirely non-classical
interaction: Results from {FALDI} analysis",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "10",
pages = "706--718",
day = "15",
month = apr,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26491",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon May 17 16:26:12 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "09 February 2021",
}
@Article{Tripathy:2021:EEM,
author = "Vikrant Tripathy and Arjun Saha and Krishnan
Raghavachari",
title = "Electrostatically embedded molecules-in-molecules
approach and its application to molecular clusters",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "10",
pages = "719--734",
day = "15",
month = apr,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26492",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon May 17 16:26:12 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 February 2021",
}
@Article{Anonymous:2021:IIl,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "11",
pages = "735--739",
day = "30",
month = apr,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26266",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon May 17 16:26:13 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 March 2021",
}
@Article{Matyszczak:2021:AAN,
author = "Grzegorz Matyszczak and Krzysztof Zberecki",
title = "Application of artificial neural network and global
optimization techniques for high throughput modeling of
the crystal structure of stannites and kesterites",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "11",
pages = "740--745",
day = "30",
month = apr,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26493",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon May 17 16:26:13 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 February 2021",
}
@Article{Druchok:2021:TEG,
author = "Maksym Druchok and Dzvenymyra Yarish and Oleksandr
Gurbych and Mykola Maksymenko",
title = "Toward efficient generation, correction, and
properties control of unique drug-like structures",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "11",
pages = "746--760",
day = "30",
month = apr,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26494",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon May 17 16:26:13 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 February 2021",
}
@Article{Robertson:2021:SPO,
author = "Christopher Robertson and Scott Habershon",
title = "Simple position and orientation preconditioning scheme
for minimum energy path calculations",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "11",
pages = "761--770",
day = "30",
month = apr,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26495",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon May 17 16:26:13 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "22 February 2021",
}
@Article{Yuan:2021:MEH,
author = "Yongna Yuan and Shaowei Fu and Dongxu Huo and Wei Su
and Ruisheng Zhang and Jiaxuan Wei",
title = "Multipolar electrostatics for hairpin and pseudoknots
in {RNA}: Improving the accuracy of force field
potential energy function",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "11",
pages = "771--786",
day = "30",
month = apr,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26497",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon May 17 16:26:13 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 February 2021",
}
@Article{Nikitin:2021:FCS,
author = "Alexei Nikitin and Vladislava Milchevskaya and
Alexander Lyubartsev",
title = "To the fast calculation of the solvation free energy.
{Combining} expanded ensembles with {L2MC}",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "11",
pages = "787--792",
day = "30",
month = apr,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26498",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon May 17 16:26:13 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "22 February 2021",
}
@Article{Hoffmann:2021:DES,
author = "Marvin Hoffmann and Andreas Dreuw",
title = "Deciphering excited state properties utilizing
algebraic diagrammatic construction schemes of
decreasing order",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "11",
pages = "793--800",
day = "30",
month = apr,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26499",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon May 17 16:26:13 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 February 2021",
}
@Article{Anonymous:2021:IIm,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "12",
pages = "801--805",
day = "5",
month = may,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26270",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon May 17 16:26:13 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 March 2021",
}
@Article{Platonenko:2021:ICD,
author = "Alexander Platonenko and Francesco Silvio Gentile and
Fabien Pascale and Philippe D'Arco and Roberto Dovesi",
title = "Interstitial carbon defects in silicon. {A} quantum
mechanical characterization through the infrared and
{Raman} spectra",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "12",
pages = "806--817",
day = "5",
month = may,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26500",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon May 17 16:26:13 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "01 March 2021",
}
@Article{Cuesta:2021:CSR,
author = "Sebasti{\'a}n Adolfo Cuesta and Luis Rinc{\'o}n and F.
Javier Torres and Vladimir Rodr{\'\i}guez and Jos{\'e}
Ram{\'o}n Mora",
title = "A computational study of the reaction mechanism
involved in the fast cleavage of an unconstrained amide
bond assisted by an amine intramolecular nucleophilic
attack",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "12",
pages = "818--826",
day = "5",
month = may,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26501",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon May 17 16:26:13 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 February 2021",
}
@Article{Luy:2021:EHM,
author = "Jan-Niclas Luy and Mahlet Molla and Lisa Pecher and
Ralf Tonner",
title = "Efficient hierarchical models for reactivity of
organic layers on semiconductor surfaces",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "12",
pages = "827--839",
day = "5",
month = may,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26503",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon May 17 16:26:13 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "22 February 2021",
}
@Article{Klein:2021:NIC,
author = "Johanna Klein and Paul Fleurat-Lessard and Julien
Pilm{\'e}",
title = "New insights in chemical reactivity from quantum
chemical topology",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "12",
pages = "840--854",
day = "5",
month = may,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26504",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon May 17 16:26:13 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "03 March 2021",
}
@Article{Ramm:2021:EMR,
author = "Vicente Ramm and Jehanzeb H. Chaudhry and Christopher
D. Cooper",
title = "Efficient mesh refinement for the {Poisson--Boltzmann}
equation with boundary elements",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "12",
pages = "855--869",
day = "5",
month = may,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26506",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon May 17 16:26:13 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "09 March 2021",
}
@Article{Levina:2021:ERE,
author = "Elena O. Levina and Maria G. Khrenova and Vladimir G.
Tsirelson",
title = "The explicit role of electron exchange in the hydrogen
bonded molecular complexes",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "12",
pages = "870--882",
day = "5",
month = may,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26507",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon May 17 16:26:13 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "06 March 2021",
}
@Article{Anonymous:2021:IIn,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "13",
pages = "883--887",
day = "15",
month = may,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26274",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon May 17 16:26:13 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "08 April 2021",
}
@Article{Yuan:2021:JDF,
author = "Fang Yuan and Zhifang Yang and Xiaoying Zhang and
Cuiyan Tong and Godefroid Gahungu and Wenliang Li and
Jingping Zhang",
title = "Judicious design functionalized {3D-COF} to enhance
{CO$_2$} adsorption and separation",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "13",
pages = "888--896",
day = "15",
month = may,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26510",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon May 17 16:26:13 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 March 2021",
}
@Article{Sixto-Lopez:2021:DRT,
author = "Yudibeth Sixto-L{\'o}pez and Marlet
Mart{\'\i}nez-Archundia",
title = "Drug repositioning to target {NSP15} protein on
{SARS-CoV-$2$} as possible {COVID-19} treatment",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "13",
pages = "897--907",
day = "15",
month = may,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26512",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon May 17 16:26:13 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 March 2021",
}
@Article{Shen:2021:CCH,
author = "Shaojie Shen and Xinyue Jing and Xueying Zhang and
Xiaoyan Li and Yanli Zeng",
title = "The competition and cooperativity of hydrogen\slash
halogen bond and $ \pi $-hole bond involving the
heteronuclear ethylene analogues",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "13",
pages = "908--916",
day = "15",
month = may,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26513",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon May 17 16:26:13 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 March 2021",
}
@Article{Haghshenas:2021:DVQ,
author = "Hamed Haghshenas and Bita Kaviani and Monireh Firouzeh
and Hossein Tavakol",
title = "Developing a variation of {3D-QSAR/MD} method in drug
design",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "13",
pages = "917--929",
day = "15",
month = may,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26514",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon May 17 16:26:13 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 March 2021",
}
@Article{Walter:2021:MML,
author = "Vivien Walter and C{\'e}line Ruscher and Olivier
Benzerara and Fabrice Thalmann",
title = "\pkg{MLLPA}: a machine learning-assisted {Python}
module to study phase-specific events in lipid
membranes",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "13",
pages = "930--943",
day = "15",
month = may,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26508",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon May 17 16:26:13 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib;
https://www.math.utah.edu/pub/tex/bib/python.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "06 March 2021",
}
@Article{Andreadi:2021:PSS,
author = "Nikolai Andreadi and Artem Mitrofanov and Artem
Eliseev and Petr Matveev and Stepan Kalmykov and
Vladimir Petrov",
title = "\pkg{PyRad}: A software shell for simulating
radiolysis with \pkg{Qball} package",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "13",
pages = "944--950",
day = "15",
month = may,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26509",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon May 17 16:26:13 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib;
https://www.math.utah.edu/pub/tex/bib/python.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "04 March 2021",
}
@Article{Bremond:2021:CI,
author = "{\'E}ric Br{\'e}mond and Alistar Ottochian and
{\'A}ngel Jos{\'e} P{\'e}rez-Jim{\'e}nez and Ilaria
Ciofini and Giovanni Scalmani and Michael J. Frisch and
Juan Carlos Sancho-Garc{\'\i}a and Carlo Adamo",
title = "Cover Image",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "14",
pages = "",
day = "30",
month = may,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26543",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon May 17 16:26:14 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 April 2021",
}
@Article{Anonymous:2021:IIo,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "14",
pages = "951--955",
day = "30",
month = may,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26278",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon May 17 16:26:14 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 April 2021",
}
@Article{Higo:2021:GEM,
author = "Junichi Higo and Hajime Takashima and Yoshifumi
Fukunishi and Atsushi Yoshimori",
title = "Generalized-ensemble method study: A helix-mimetic
compound inhibits protein--protein interaction by
long-range and short-range intermolecular
interactions",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "14",
pages = "956--969",
day = "30",
month = may,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26516",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon May 17 16:26:14 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 March 2021",
}
@Article{Bremond:2021:ACI,
author = "{\'E}ric Br{\'e}mond and Alistar Ottochian and
{\'A}ngel Jos{\'e} P{\'e}rez-Jim{\'e}nez and Ilaria
Ciofini and Giovanni Scalmani and Michael J. Frisch and
Juan Carlos Sancho-Garc{\'\i}a and Carlo Adamo",
title = "Assessing challenging intra- and inter-molecular
charge-transfer excitations energies with double-hybrid
density functionals",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "14",
pages = "970--981",
day = "30",
month = may,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26517",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon May 17 16:26:14 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 March 2021",
}
@Article{Chilkuri:2021:CMP,
author = "Vijay Gopal Chilkuri and Frank Neese",
title = "Comparison of many-particle representations for
selected-{CI} {I}: a tree based approach",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "14",
pages = "982--1005",
day = "30",
month = may,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26518",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon May 17 16:26:14 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 March 2021",
}
@Article{Donyapour:2021:CPU,
author = "Nazanin Donyapour and Matthew Hirn and Alex Dickson",
title = "\pkg{ClassicalGSG}: Prediction of {$ \log P $} using
classical molecular force fields and geometric
scattering for graphs",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "14",
pages = "1006--1017",
day = "30",
month = may,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26519",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon May 17 16:26:14 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "30 March 2021",
}
@Article{Geindre:2021:NLR,
author = "Hugo Geindre and Abdul-Rahman Allouche and Daniel
Pel{\'a}ez",
title = "Non long-range corrected density functionals
incorrectly describe the intensity of the {C--H}
stretching band in polycyclic aromatic hydrocarbons",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "14",
pages = "1018--1027",
day = "30",
month = may,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26520",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon May 17 16:26:14 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 March 2021",
}
@Article{Crowet:2021:LDD,
author = "Jean-Marc Crowet and S{\'e}bastien Buchoux and Nicolas
Belloy and Catherine Sarazin and Laurence Lins and
Manuel Dauchez",
title = "{LIMONADA}: A database dedicated to the simulation of
biological membranes",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "14",
pages = "1028--1033",
day = "30",
month = may,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26511",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon May 17 16:26:14 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 March 2021",
}
@Article{Anonymous:2021:IIp,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "15",
pages = "1035--1039",
day = "5",
month = jun,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26282",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon May 17 16:26:14 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 April 2021",
}
@Article{Maszota-Zieleniak:2021:ERE,
author = "Martyna Maszota-Zieleniak and Mateusz Marcisz and
Ma{\l}gorzata M. Kogut and Till Siebenmorgen and Martin
Zacharias and Sergey A. Samsonov",
title = "Evaluation of replica exchange with repulsive scaling
approach for docking glycosaminoglycans",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "15",
pages = "1040--1053",
day = "5",
month = jun,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26496",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon May 17 16:26:14 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 March 2021",
}
@Article{Tirri:2021:CMC,
author = "Bernardino Tirri and Gloria Mazzone and Alistar
Ottochian and Jer{\^o}me Gomar and Umberto Raucci and
Carlo Adamo and Ilaria Ciofini",
title = "A combined {Monte Carlo\slash DFT} approach to
simulate {UV}-vis spectra of molecules and aggregates:
Merocyanine dyes as a case study",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "15",
pages = "1054--1063",
day = "5",
month = jun,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26505",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon May 17 16:26:14 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "02 April 2021",
}
@Article{Laun:2021:BCC,
author = "Joachim Laun and Thomas Bredow",
title = "{BSSE}-corrected consistent {Gaussian} basis sets of
triple-zeta valence with polarization quality of the
sixth period for solid-state calculations",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "15",
pages = "1064--1072",
day = "5",
month = jun,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26521",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon May 17 16:26:14 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "31 March 2021",
}
@Article{Andoh:2021:AMM,
author = "Yoshimichi Andoh and Shin-ichi Ichikawa and Tatsuya
Sakashita and Noriyuki Yoshii and Susumu Okazaki",
title = "Algorithm to minimize {MPI} communications in the
parallelized fast multipole method combined with
molecular dynamics calculations",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "15",
pages = "1073--1087",
day = "5",
month = jun,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26524",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon May 17 16:26:14 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/bibnet/subjects/fastmultipole.bib;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib;
https://www.math.utah.edu/pub/tex/bib/pvm.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "29 March 2021",
}
@Article{Hayes:2021:SPG,
author = "Ryan L. Hayes and Charles L. {Brooks III}",
title = "A strategy for proline and glycine mutations to
proteins with alchemical free energy calculations",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "15",
pages = "1088--1094",
day = "5",
month = jun,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26525",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon May 17 16:26:14 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 April 2021",
}
@Article{Flachsenberg:2021:LOS,
author = "Florian Flachsenberg and Matthias Rarey",
title = "\pkg{LSLOpt}: An open-source implementation of the
step-length controlled {LSL-BFGS} algorithm",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "15",
pages = "1095--1100",
day = "5",
month = jun,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26522",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Mon May 17 16:26:14 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 April 2021",
}
@Article{Gorantla:2021:CI,
author = "Sai Manoj N. V. T. Gorantla and Pattiyil Parameswaran
and Kartik Chandra Mondal",
title = "Cover Image",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "16",
pages = "",
day = "15",
month = jun,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26691",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:46 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 May 2021",
}
@Article{Anonymous:2021:IIq,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "16",
pages = "1101--1105",
day = "15",
month = jun,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26286",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:46 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 May 2021",
}
@Article{Safi:2021:BCP,
author = "Zaki S. Safi and Nuha Wazzan",
title = "Benchmark calculations of proton affinity and
gas-phase basicity using multilevel ({G4} and {G3B3}),
{B3LYP} and {MP2} computational methods of
para-substituted benzaldehyde compounds",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "16",
pages = "1106--1117",
day = "15",
month = jun,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26538",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:46 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 April 2021",
}
@Article{Martinez-Araya:2021:DPR,
author = "Jorge I. Mart{\'\i}nez-Araya and Christophe Morell",
title = "The density polarization reveals directions of
electron displacements due to the substituent effect:
Analysis performed on a metal-organic {Mo-Oxo}
catalyst",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "16",
pages = "1118--1125",
day = "15",
month = jun,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26526",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:46 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 April 2021",
}
@Article{Tzeli:2021:QCB,
author = "Demeter Tzeli",
title = "Quadruple chemical bonding in the diatomic anions
{TcN$^-$}, {RuC$^-$}, {RhB$^-$}, and {PdBe$^-$}",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "16",
pages = "1126--1137",
day = "15",
month = jun,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26527",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:46 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 April 2021",
}
@Article{Priyadarsini:2021:CFP,
author = "Adyasa Priyadarsini and Bhabani S. Mallik",
title = "Comparative first principles-based molecular dynamics
study of catalytic mechanism and reaction energetics of
water oxidation reaction on {2D}-surface",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "16",
pages = "1138--1149",
day = "15",
month = jun,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26528",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:46 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 April 2021",
}
@Article{Palmeiro:2021:EM,
author = "Ra{\'u}l Palmeiro and Obis Casta{\~n}o",
title = "[10]annulene: Electrocyclization mechanisms",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "16",
pages = "1150--1158",
day = "15",
month = jun,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26529",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:46 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 April 2021",
}
@Article{Gorantla:2021:SGE,
author = "Sai Manoj N. V. T. Gorantla and Pattiyil Parameswaran
and Kartik Chandra Mondal",
title = "Stabilization of group 14 elements {E = C, Si, Ge} by
hetero-bileptic ligands {cAAC}, {MCO}$_n$ with
push-pull mechanism",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "16",
pages = "1159--1177",
day = "15",
month = jun,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26530",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:46 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 April 2021",
}
@Article{Anonymous:2021:IIr,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "17",
pages = "1179--1183",
day = "30",
month = jun,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26694",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:47 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 May 2021",
}
@Article{Vyboishchikov:2021:FNI,
author = "Sergei F. Vyboishchikov and Alexander A. Voityuk",
title = "Fast non-iterative calculation of solvation energies
for water and non-aqueous solvents",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "17",
pages = "1184--1194",
day = "30",
month = jun,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26531",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:47 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 April 2021",
}
@Article{Kacka-Zych:2021:UMM,
author = "Agnieszka Kacka-Zych and Radomir Jasi{\'n}ski",
title = "Understanding the molecular mechanism of $ \gamma
$-elimination of nitrous acid in the framework of the
molecular electron density theory",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "17",
pages = "1195--1203",
day = "30",
month = jun,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26532",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:47 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 April 2021",
}
@Article{Jia:2021:FEC,
author = "Xiangyu Jia and Hu Ge and Ye Mei",
title = "Free energy change estimation: The Divide and Conquer
{MBAR} method",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "17",
pages = "1204--1211",
day = "30",
month = jun,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26533",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:47 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 April 2021",
}
@Article{Luise:2021:MUV,
author = "Davide Luise and Liam Wilbraham and Fr{\'e}d{\'e}ric
Labat and Ilaria Ciofini",
title = "Modeling {UV-Vis} spectra of low dimensional materials
using electrostatic embedding: The case of {CdSe}",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "17",
pages = "1212--1224",
day = "30",
month = jun,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26534",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:47 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 May 2021",
}
@Article{Dias-da-Silva:2021:EBT,
author = "Gabriela Dias-da-Silva and Rodrigo L. O. R. Cunha and
Mauricio D. Coutinho-Neto",
title = "Equilibrium between tri- and tetra-coordinate
chalcogenuranes is critical for cysteine protease
inhibition",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "17",
pages = "1225--1235",
day = "30",
month = jun,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26535",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:47 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 April 2021",
}
@Article{Kiani:2021:MLE,
author = "Pirouz Kiani and Elaine S. Dodsworth and A. B. P.
Lever and William J. Pietro",
title = "Modeling ligand electrochemical parameters by
repulsion-corrected eigenvalues",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "17",
pages = "1236--1242",
day = "30",
month = jun,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26536",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:47 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 April 2021",
}
@Article{Anonymous:2021:IIs,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "18",
pages = "1243--1247",
day = "5",
month = jul,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26295",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:47 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 May 2021",
}
@Article{Zahn:2021:BDF,
author = "Sarah L. V. Zahn and Ole Hammerich and Poul Erik
Hansen and Stephan P. A. Sauer",
title = "The best density functional theory functional for the
prediction of {$^1$H} and {$^{13}$C} chemical shifts of
protonated alkylpyrroles",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "18",
pages = "1248--1262",
day = "5",
month = jul,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26540",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:47 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "30 April 2021",
}
@Article{Pechlaner:2021:UMT,
author = "Maria Pechlaner and Chris Oostenbrink and Wilfred F.
van Gunsteren",
title = "On the use of multiple-time-step algorithms to save
computing effort in molecular dynamics simulations of
proteins",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "18",
pages = "1263--1282",
day = "5",
month = jul,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26541",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:47 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "05 May 2021",
}
@Article{Henkel:2021:UEC,
author = "Pascal Henkel and Doreen Mollenhauer",
title = "Uncertainty of exchange-correlation functionals in
density functional theory calculations for
lithium-based solid electrolytes on the case study of
lithium phosphorus oxynitride",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "18",
pages = "1283--1295",
day = "5",
month = jul,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26546",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:47 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "05 May 2021",
}
@Article{Nacereddine:2021:CIS,
author = "Abdelmalek Khorief Nacereddine and Lynda Merzoud and
Christophe Morell and Henry Chermette",
title = "A computational investigation of the selectivity and
mechanism of the {Lewis} acid catalyzed
oxa-{Diels--Alder} cycloaddition of substituted diene
with benzaldehyde",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "18",
pages = "1296--1311",
day = "5",
month = jul,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26547",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:47 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "30 April 2021",
}
@Article{Eidi:2021:HOH,
author = "Mohammadreza Eidi and Mohsen Vafaee and Hamed Koochaki
Kelardeh and Alexandra Landsman",
title = "High-order harmonic generation by static coherent
states method in single-electron atomic and molecular
systems",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "18",
pages = "1312--1320",
day = "5",
month = jul,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26549",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:47 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "07 May 2021",
}
@Article{DeFever:2021:MCC,
author = "Ryan S. DeFever and Ray A. Matsumoto and Alexander W.
Dowling and Peter T. Cummings and Edward J. Maginn",
title = "{MoSDeF} {Cassandra}: a complete {Python} interface
for the {Cassandra} {Monte Carlo} software",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "18",
pages = "1321--1331",
day = "5",
month = jul,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26544",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:47 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib;
https://www.math.utah.edu/pub/tex/bib/python.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "30 April 2021",
}
@Article{Anonymous:2021:IIt,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "19",
pages = "1333--1337",
day = "15",
month = jul,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26297",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:48 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 June 2021",
}
@Article{Weinhold:2021:CSW,
author = "Frank Weinhold and Eric D. Glendening",
title = "Comment on {``Superposition of Waves or Densities:
Which Is the Nature of Chemical Resonance?'' [J.
Comput. Chem. 2021, {\bf 42}, 412--417]}",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "19",
pages = "1338--1340",
day = "15",
month = jul,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26696",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:48 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 May 2021",
}
@Article{Wang:2021:RCS,
author = "Yang Wang",
title = "Response to comment on {``Superposition of waves or
densities: Which is the nature of chemical
resonance?''}",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "19",
pages = "1341--1343",
day = "15",
month = jul,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26523",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:48 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 May 2021",
}
@Article{Dong:2021:DHP,
author = "Hieu C. Dong and Thi H. Ho and Thu M. Nguyen and
Yoshiyuki Kawazoe and Hung M. Le",
title = "Dissociation of hydrogen peroxide in water and
methanol through a biased molecular dynamics
investigation",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "19",
pages = "1344--1353",
day = "15",
month = jul,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26539",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:48 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 May 2021",
}
@Article{Hokmi:2021:CSN,
author = "Samaneh Hokmi and Sadegh Salehzadeh and Yasin
Gholiee",
title = "The comparison of structure, nature of bond, and
electronic transitions in {[M($ \eta^5$-Cp)($
\eta^5$-C$_{60}$Me$_5$)] (M = Fe$^{2+}$, Ru$^{2+}$,
Os$^{2+}$)} hybrids and corresponding metallocenes; a
theoretical study",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "19",
pages = "1354--1363",
day = "15",
month = jul,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26542",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:48 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "07 May 2021",
}
@Article{Merzoud:2021:UID,
author = "Lynda Merzoud and Fr{\'e}d{\'e}ric Gu{\'e}gan and
Henry Chermette and Christophe Morell",
title = "Understanding the intermolecular {Diels--Alder}
cycloaddition promotion: Activation strain model\slash
energy decomposition analysis model and conceptual
density functional theory viewpoints",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "19",
pages = "1364--1372",
day = "15",
month = jul,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26548",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:48 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "30 May 2021",
}
@Article{Prasad:2021:EES,
author = "Samarjeet Prasad and Andrew C. Simmonett and Rub{\'e}n
Meana-Pa{\~n}eda and Bernard R. Brooks",
title = "The {Extended Eighth-Shell} method for periodic
boundary conditions with rotational symmetry",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "19",
pages = "1373--1383",
day = "15",
month = jul,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26545",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:48 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 May 2021",
}
@Article{Anonymous:2021:IIu,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "20",
pages = "1385--1389",
day = "30",
month = jul,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26301",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:48 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 June 2021",
}
@Article{Casier:2021:HLG,
author = "Bastien Casier and Mauricio Chagas da Silva and
Michael Badawi and Fabien Pascale and Tom{\'a}s Bucko
and S{\'e}bastien Leb{\`e}gue and Dario Rocca",
title = "Hybrid localized graph kernel for machine learning
energy-related properties of molecules and solids",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "20",
pages = "1390--1401",
day = "30",
month = jul,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26550",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:48 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 May 2021",
}
@Article{Schieschke:2021:GDE,
author = "Nils Schieschke and Beatrix M. Bold and Philipp M.
Dohmen and Daniel Wehl and Marvin Hoffmann and Andreas
Dreuw and Marcus Elstner and Sebastian H{\"o}fener",
title = "Geometry dependence of excitonic couplings and the
consequences for configuration-space sampling",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "20",
pages = "1402--1418",
day = "30",
month = jul,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26552",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:48 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 May 2021",
}
@Article{Hutcheson:2021:DGE,
author = "Anders Hutcheson and Alexander Christian Paul and Rolf
H. Myhre and Henrik Koch and Ida-Marie H{\o}yvik",
title = "Describing ground and excited state potential energy
surfaces for molecular photoswitches using coupled
cluster models",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "20",
pages = "1419--1429",
day = "30",
month = jul,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26553",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:48 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 May 2021",
}
@Article{Gresh:2021:MCP,
author = "Nohad Gresh and David Perahia",
title = "Multimolecular complexes of the phosphodiester anion
with {Zn(II)} or {Mg(II)} and water molecules ---
Preliminary validations of a polarizable potential by
ab initio quantum chemistry",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "20",
pages = "1430--1446",
day = "30",
month = jul,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26555",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:48 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "08 June 2021",
}
@Article{Ishioka:2021:UGP,
author = "Sora Ishioka and Itsuki Miyazato and Lauren Takahashi
and Thanh Nhat Nguyen and Toshiaki Taniike and Keisuke
Takahashi",
title = "Unveiling gas-phase oxidative coupling of methane via
data analysis",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "20",
pages = "1447--1451",
day = "30",
month = jul,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26554",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:48 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 May 2021",
}
@Article{Chirico:2021:PQC,
author = "Nicola Chirico and Alessandro Sangion and Paola
Gramatica and Linda Bertato and Ilaria Casartelli and
Ester Papa",
title = "\pkg{QSARINS-Chem} standalone version: a new
platform-independent software to profile chemicals for
physico-chemical properties, fate, and toxicity",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "20",
pages = "1452--1460",
day = "30",
month = jul,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26551",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:48 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 May 2021",
}
@Article{Anonymous:2021:IIv,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "21",
pages = "1461--1465",
day = "5",
month = aug,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26305",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:48 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 June 2021",
}
@Article{Arroyuelo:2021:EQP,
author = "Agustina Arroyuelo and Jorge A. Vila and Osvaldo A.
Martin",
title = "Exploring the quality of protein structural models
from a {Bayesian} perspective",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "21",
pages = "1466--1474",
day = "5",
month = aug,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26556",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:48 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 May 2021",
}
@Article{Shao:2021:LCA,
author = "Jingjing Shao and Beate Paulus and Jean Christophe
Tremblay",
title = "Local current analysis on defective zigzag graphene
nanoribbons devices for biosensor material
applications",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "21",
pages = "1475--1485",
day = "5",
month = aug,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26557",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:48 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 May 2021",
}
@Article{Li:2021:APP,
author = "Musen Li and Jeffrey R. Reimers and Michael J. Ford
and Rika Kobayashi and Roger D. Amos",
title = "Accurate prediction of the properties of materials
using the {CAM-B3LYP} density functional",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "21",
pages = "1486--1497",
day = "5",
month = aug,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26558",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:48 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 May 2021",
}
@Article{Tchougreeff:2021:SSQ,
author = "Andrei Tchougr{\'e}eff and Evgeny Plekhanov and
Richard Dronskowski",
title = "Solid-state quantum chemistry with {$ \Theta \Phi $}
({ThetaPhi}): Spin-liquids, superconductors, and
magnetic superstructures made computationally
available",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "21",
pages = "1498--1513",
day = "5",
month = aug,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26561",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:48 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 May 2021",
}
@Article{Gui:2021:ELM,
author = "Shaojun Gui and Ling Jiang and Zhi-Feng Liu",
title = "Evolution of the linker in microhydrated hydrogen
dinitrate anions: From {H$^+$} to {H$_5$O$_2^+$}",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "21",
pages = "1514--1525",
day = "5",
month = aug,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26560",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:48 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 May 2021",
}
@Article{Alonso-Gil:2021:PMS,
author = "Santiago Alonso-Gil",
title = "\pkg{MonteCarbo}: a software to generate and dock
multifunctionalized ring molecules",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "21",
pages = "1526--1534",
day = "5",
month = aug,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26559",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:48 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 May 2021",
}
@Article{Anonymous:2021:IIw,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "22",
pages = "1535--1539",
day = "15",
month = aug,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26310",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:49 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "30 June 2021",
}
@Article{Pinto:2021:MCP,
author = "{\'E}derson Sales Moreira Pinto and Bruno C{\'e}sar
Feltes and Conrado Pedebos and M{\'a}rcio Dorn",
title = "Modifying the catalytic preference of alpha-amylase
toward $n$-alkanes for bioremediation purposes using
{\em in silico\/} strategies",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "22",
pages = "1540--1551",
day = "15",
month = aug,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26562",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:49 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 May 2021",
}
@Article{Wilson:2021:CMN,
author = "Leighton Wilson and Robert Krasny",
title = "Comparison of the {MSMS} and {NanoShaper} molecular
surface triangulation codes in the {TABI}
{Poisson--Boltzmann} solver",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "22",
pages = "1552--1560",
day = "15",
month = aug,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26692",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:49 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 May 2021",
}
@Article{Saleh:2021:NHD,
author = "Marwa A. Saleh and Mohamed A. El-Badry and Rogy R. Ezz
Eldin",
title = "Novel 6-hydroxyquinolinone derivatives: Design,
synthesis, antimicrobial evaluation, in silico study
and toxicity profiling",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "22",
pages = "1561--1578",
day = "15",
month = aug,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26693",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:49 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 May 2021",
}
@Article{Lubecka:2021:EAE,
author = "Emilia A. Lubecka and Adam Liwo",
title = "{ESCASA}: Analytical estimation of atomic coordinates
from coarse-grained geometry for
nuclear-magnetic-resonance-assisted protein structure
modeling. {I}. {Backbone} and {H$^\beta $} protons",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "22",
pages = "1579--1589",
day = "15",
month = aug,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26695",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:49 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 May 2021",
}
@Article{Karton:2021:EDF,
author = "Amir Karton and Peter R. Spackman",
title = "Evaluation of density functional theory for a large
and diverse set of organic and inorganic equilibrium
structures",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "22",
pages = "1590--1601",
day = "15",
month = aug,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26698",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:49 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 June 2021",
}
@Article{Valencia:2021:NDG,
author = "Hubert Okadome Valencia and Busheng Wang and Gilles
Frapper and Andrew Lloyd Rohl",
title = "New developments in the {GDIS} simulation package:
Integration of {VASP} and {USPEX}",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "22",
pages = "1602--1626",
day = "15",
month = aug,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26697",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:49 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "07 June 2021",
}
@Article{Anonymous:2021:IIx,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "23",
pages = "1627--1631",
day = "5",
month = sep,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26314",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:49 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 July 2021",
}
@Article{Andersson:2021:PCC,
author = "Rasmus Andersson and Fabian {\AA}r{\'e}n and Alejandro
A. Franco and Patrik Johansson",
title = "\pkg{CHAMPION}: {Chalmers} hierarchical atomic,
molecular, polymeric and ionic analysis toolkit",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "23",
pages = "1632--1642",
day = "5",
month = sep,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26699",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:49 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 June 2021",
}
@Article{Koehl:2021:PEN,
author = "Patrice Koehl and Henri Orland and Marc Delarue",
title = "Parameterizing elastic network models to capture the
dynamics of proteins",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "23",
pages = "1643--1661",
day = "5",
month = sep,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26701",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:49 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 June 2021",
}
@Article{Nakatani:2021:AVE,
author = "Kaho Nakatani and Masahiro Higashi and Ryoichi Fukuda
and Hirofumi Sato",
title = "An analysis of valence electronic structure from a
viewpoint of resonance theory: Tautomerization of
formamide and diazadiboretidine",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "23",
pages = "1662--1669",
day = "5",
month = sep,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26703",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:49 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 June 2021",
}
@Article{Sun:2021:EMB,
author = "Han Sun and Wei Chen and Lin Chen and Wenqing Zheng",
title = "Exploring the molecular basis of {UG}-rich {RNA}
recognition by the human splicing factor {TDP-43} using
molecular dynamics simulation and free energy
calculation",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "23",
pages = "1670--1680",
day = "5",
month = sep,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26704",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:49 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "09 June 2021",
}
@Article{Gomez:2021:LAF,
author = "Tatiana G{\'o}mez and Patricio Fuentealba and
Andr{\'e}s Robles-Navarro and Carlos C{\'a}rdenas",
title = "Links among the {Fukui} potential, the alchemical
hardness and the local hardness of an atom in a
molecule",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "23",
pages = "1681--1688",
day = "5",
month = sep,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26705",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:49 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 June 2021",
}
@Article{Lourenco:2021:MDS,
author = "Tuanan C. Louren{\c{c}}o and Mahsa Ebadi and Matthew
J. Panzer and Daniel Brandell and Luciano T. Costa",
title = "A molecular dynamics study of a fully zwitterionic
copolymer\slash ionic liquid-based electrolyte:
{Li$^+$} transport mechanisms and ionic interactions",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "23",
pages = "1689--1703",
day = "5",
month = sep,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26706",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:49 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 June 2021",
}
@Article{Anonymous:2021:IIy,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "24",
pages = "1705--1709",
day = "15",
month = sep,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26318",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:50 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "22 July 2021",
}
@Article{Khatri:2021:FPB,
author = "Vikas Khatri and Harender S. Dhattarwal and Hemant K.
Kashyap and Gurmeet Singh",
title = "First-principles based theoretical investigation of
impact of polyolefin structure on photooxidation
behavior",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "24",
pages = "1710--1719",
day = "15",
month = sep,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26702",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:50 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "30 June 2021",
}
@Article{Doi:2021:SLO,
author = "Hideo Doi and Kazuaki Z. Takahashi and Takeshi
Aoyagi",
title = "Searching for local order parameters to classify water
structures at triple points",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "24",
pages = "1720--1727",
day = "15",
month = sep,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26707",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:50 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 June 2021",
}
@Article{Dutta:2021:RDP,
author = "Moumita Dutta and Hemant Kumar Srivastava and Akshai
Kumar",
title = "Rational design of pincer-nickel complexes for
catalytic cyanomethylation of benzaldehyde: a
systematic {DFT} study",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "24",
pages = "1728--1735",
day = "15",
month = sep,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26708",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:50 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "30 June 2021",
}
@Article{Rajasekhar:2021:EPI,
author = "Sreerama Rajasekhar and Ramanathan Karuppasamy and
Kaushik Chanda",
title = "Exploration of potential inhibitors for tuberculosis
via structure-based drug design, molecular docking, and
molecular dynamics simulation studies",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "24",
pages = "1736--1749",
day = "15",
month = sep,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26712",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:50 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "02 July 2021",
}
@Article{Schaefer:2021:SCB,
author = "Anthony J. Schaefer and Victoria M. Ingman and Steven
E. Wheeler",
title = "{SEQCROW}: a {ChimeraX} bundle to facilitate quantum
chemical applications to complex molecular systems",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "24",
pages = "1750--1754",
day = "15",
month = sep,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26700",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:50 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "09 June 2021",
}
@Article{Lee:2021:PPB,
author = "In Seong Lee and Jong-Kwon Ha and Daeho Han and Tae In
Kim and Sung Wook Moon and Seung Kyu Min",
title = "{PyUNIxMD}: a {Python}-based excited state molecular
dynamics package",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "24",
pages = "1755--1766",
day = "15",
month = sep,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26711",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:50 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "01 July 2021",
}
@Article{Kondo:2021:CI,
author = "Tomomi Kondo and Takehiko Sasaki and Motoyuki Shiga",
title = "Cover Image",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "25",
pages = "i--i",
day = "30",
month = sep,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26730",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:50 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "06 August 2021",
}
@Article{Anonymous:2021:IIz,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "25",
pages = "1767--1771",
day = "30",
month = sep,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26321",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:50 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "06 August 2021",
}
@Article{Pagola:2021:PAG,
author = "Gabriel I. Pagola and Marta B. Ferraro and Patricio F.
Provasi and Stefano Pelloni and Paolo Lazzeretti",
title = "Physical achirality in geometrically chiral rotamers
of hydrazine and boranylborane molecules",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "25",
pages = "1772--1782",
day = "30",
month = sep,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26709",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:50 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "07 July 2021",
}
@Article{Kondo:2021:MSD,
author = "Tomomi Kondo and Takehiko Sasaki and Motoyuki Shiga",
title = "The mechanism of sorbitol dehydration in hot acidic
solutions",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "25",
pages = "1783--1791",
day = "30",
month = sep,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26710",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:50 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "09 July 2021",
}
@Article{Pomogaeva:2021:ISL,
author = "Anna V. Pomogaeva and Alexey Y. Timoshkin",
title = "Influence of the solvent on the {Lewis} acidity of
antimony pentahalides and group 13 {Lewis} acids toward
acetonitrile and pyridine",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "25",
pages = "1792--1802",
day = "30",
month = sep,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26713",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:50 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "05 July 2021",
}
@Article{DeSimone:2021:PPH,
author = "Bruna Clara {De Simone} and Marta Erminia Alberto and
Nino Russo and Marirosa Toscano",
title = "Photophysical properties of heavy atom containing
tetrasulfonyl phthalocyanines as possible
photosensitizers in photodynamic therapy",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "25",
pages = "1803--1808",
day = "30",
month = sep,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26714",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:50 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "08 July 2021",
}
@Article{Frazee:2021:IIP,
author = "Nicolas Frazee and Blake Mertz",
title = "Intramolecular interactions play key role in
stabilization of {pHLIP} at acidic conditions",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "25",
pages = "1809--1816",
day = "30",
month = sep,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26719",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:50 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "09 July 2021",
}
@Article{Nakamura:2021:CGE,
author = "Taiji Nakamura and Tamotsu Uchiyama and Takako Kudo",
title = "Comparison of group 14 elements in $ s p^3 $ and $ s
p^2 $ environment by fragment structure energy
analysis",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "25",
pages = "1817--1825",
day = "30",
month = sep,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26718",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:50 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 July 2021",
}
@Article{Anonymous:2021:IIba,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "26",
pages = "1827--1831",
day = "5",
month = oct,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26325",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:50 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 August 2021",
}
@Article{Nakov:2021:PAA,
author = "Svetoslav Nakov and Ekaterina Sobakinskaya and Thomas
Renger and Johannes Kraus",
title = "\pkg{ARGOS}: an adaptive refinement goal-oriented
solver for the linearized {Poisson--Boltzmann}
equation",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "26",
pages = "1832--1860",
day = "5",
month = oct,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26716",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:50 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 July 2021",
}
@Article{PhD:2021:INI,
author = "Surjeet Verma PhD and Chirag N. Patel PhD and Muktesh
Chandra PhD",
title = "Identification of novel inhibitors of {SARS-CoV-2}
main protease (M$^{\rm pro}$) from \bioname{Withania}
sp. by molecular docking and molecular dynamics
simulation",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "26",
pages = "1861--1872",
day = "5",
month = oct,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26717",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:50 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 July 2021",
}
@Article{Mkadmh:2021:SID,
author = "Ahmed M. Mkadmh and Zaki S. Safi and Adnan A. Elkhaldy
and Richard J. Staples and Savas Kaya and Goncag{\"u}l
Serdaroglu",
title = "Synthesis, identification, density functional and
{Hirshfeld} surface studies of
2,2'-disulfanediylbis(tetrahydro-{$ 4 H
$}-cyclopenta[$d$][1,3,2]dioxaphosphole-2-sulfide)",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "26",
pages = "1873--1884",
day = "5",
month = oct,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26720",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:50 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 July 2021",
}
@Article{Menzel:2021:EWI,
author = "Jan Paul Menzel and Martijn Kloppenburg and Jelena
Beli{\'c} and Huub J. M. de Groot and Lucas Visscher
and Francesco Buda",
title = "Efficient workflow for the investigation of the
catalytic cycle of water oxidation catalysts: Combining
{GFN-xTB} and density functional theory",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "26",
pages = "1885--1894",
day = "5",
month = oct,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26721",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:50 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 July 2021",
}
@Article{Milovanovic:2021:SLC,
author = "Milan Milovanovi{\'c}",
title = "Small lithium-chloride clusters: Superalkalis,
superhalogens, supersalts and nanocrystals",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "26",
pages = "1895--1904",
day = "5",
month = oct,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26722",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:50 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 July 2021",
}
@Article{Toutounji:2021:ESD,
author = "Mohamad Toutounji",
title = "Excited state distribution function for probing
{Herzberg--Teller} vibronic coupling using linear
optical response theory: Application to glassy {\em
pheophytin a}",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "26",
pages = "1905--1913",
day = "5",
month = oct,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26724",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:50 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 July 2021",
}
@Article{Chao:2021:CI,
author = "Zhen Chao and Dexuan Xie",
title = "Cover Image",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "27",
pages = "i--i",
day = "15",
month = oct,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26749",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:51 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 August 2021",
}
@Article{Anonymous:2021:IIbb,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "27",
pages = "1915--1919",
day = "15",
month = oct,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26329",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:51 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 August 2021",
}
@Article{Ma:2021:IES,
author = "Zhifeng Ma and Naoki Nakatani and Masahiko Hada",
title = "Insights into the electronic structure and mechanism
of norcarane hydroxylation by {OxoMn(V)} porphyrin
complexes: a density functional theory study",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "27",
pages = "1920--1928",
day = "15",
month = oct,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26715",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:51 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "06 August 2021",
}
@Article{Chao:2021:IPN,
author = "Zhen Chao and Dexuan Xie",
title = "An improved {Poisson--Nernst--Planck} ion channel
model and numerical studies on effects of boundary
conditions, membrane charges, and bulk concentrations",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "27",
pages = "1929--1943",
day = "15",
month = oct,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26723",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:51 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 August 2021",
}
@Article{Nair:2021:RAO,
author = "Akhil S. Nair and Anakuthil Anoop and Rajeev Ahuja and
Biswarup Pathak",
title = "Role of atomicity in the oxygen reduction reaction
activity of platinum sub nanometer clusters: a global
optimization study",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "27",
pages = "1944--1958",
day = "15",
month = oct,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26725",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:51 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 July 2021",
}
@Article{Garcia-Rates:2021:ISD,
author = "Miquel Garcia-Rat{\'e}s and Ute Becker and Frank
Neese",
title = "Implicit solvation in domain based pair natural
orbital coupled cluster ({DLPNO--CCSD}) theory",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "27",
pages = "1959--1973",
day = "15",
month = oct,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26726",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:51 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "04 August 2021",
}
@Article{Ramos:2021:DFF,
author = "Chloe Ramos and Jeremiah Muehlbrad and Benjamin G.
Janesko",
title = "Density functionals with full nonlocal exchange,
nonlocal rung-3.5 correlation, and {D3} dispersion:
Combined accuracy for general main-group
thermochemistry, kinetics, and noncovalent
interactions",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "27",
pages = "1974--1981",
day = "15",
month = oct,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26728",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:51 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 August 2021",
}
@Article{Kar:2021:AFA,
author = "Moumita Kar and Atish Ghosh and Ritabrata Sarkar and
Sougata Pal and Pranab Sarkar",
title = "Arene and functionalized arene based two dimensional
organic-inorganic hybrid perovskites for photovoltaic
applications",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "27",
pages = "1982--1990",
day = "15",
month = oct,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26731",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:51 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 August 2021",
}
@Article{Anonymous:2021:IIbc,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "28",
pages = "1991--1995",
day = "30",
month = oct,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26334",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:51 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "08 September 2021",
}
@Article{Pal:2021:MFB,
author = "Asit Pal and Subhendu Pal and Shivani Verma and
Motoyuki Shiga and Nisanth N. Nair",
title = "Mean force based temperature accelerated sliced
sampling: Efficient reconstruction of high dimensional
free energy landscapes",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "28",
pages = "1996--2003",
day = "30",
month = oct,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26727",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:51 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 August 2021",
}
@Article{Brown:2021:MCP,
author = "Kristopher Brown and Yasheng Maimaiti and Kai Trepte
and Thomas Bligaard and Johannes Voss",
title = "{MCML}: Combining physical constraints with
experimental data for a multi-purpose meta-generalized
gradient approximation",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "28",
pages = "2004--2013",
day = "30",
month = oct,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26732",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:51 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 August 2021",
}
@Article{Karpov:2021:HSM,
author = "Valerii V. Karpov and Aleksandra M. Puzyk and Peter M.
Tolstoy and Elena Yu. Tupikina",
title = "Hydration of selenolate moiety: Ab initio
investigation of properties of {O-H$ \cdots $Se(-)}
hydrogen bonds in {CH$_3$Se(-)$ \cdots $ (H$_2$O)$_n$}
clusters",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "28",
pages = "2014--2023",
day = "30",
month = oct,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26733",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:51 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 August 2021",
}
@Article{Li:2021:TNS,
author = "Feng Li and Weibo Han and Zhi Cao and Shilei Ji and
Haiyun Wang and Lixia Wang and Hong Wu and Yuping Zhu
and Yong Pu",
title = "Two novel semiconducting B$_2$ {CO} monolayers with
high carrier mobilities",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "28",
pages = "2024--2030",
day = "30",
month = oct,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26735",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:51 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 August 2021",
}
@Article{Parkman:2021:CNP,
author = "Jacob A. Parkman and Caleb A. Barksdale and David J.
Michaelis",
title = "{CAN}: a new program to streamline preparation of
molecular coordinate files for molecular dynamics
simulations",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "28",
pages = "2031--2035",
day = "30",
month = oct,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26729",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:51 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 August 2021",
}
@Article{Martinez-Nunez:2021:AOS,
author = "Emilio Mart{\'\i}nez-N{\'u}{\~n}ez and George L.
Barnes and David R. Glowacki and Sabine Kopec and
Daniel Pel{\'a}ez and Aurelio Rodr{\'\i}guez and
Roberto Rodr{\'\i}guez-Fern{\'a}ndez and Robin J.
Shannon and James J. P. Stewart and Pablo G. Tahoces
and Saulo A. Vazquez",
title = "{AutoMeKin2021}: an open-source program for automated
reaction discovery",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "28",
pages = "2036--2048",
day = "30",
month = oct,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26734",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:51 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 August 2021",
}
@Article{Tortorella:2021:CI,
author = "Sara Tortorella and Emanuele Carosati and Giulia Sorbi
and Giovanni Bocci and Simon Cross and Gabriele
Cruciani and Loriano Storchi",
title = "Cover Image",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "29",
pages = "i--i",
day = "5",
month = nov,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26756",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:52 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 September 2021",
}
@Article{Anonymous:2021:IIbd,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "29",
pages = "2049--2053",
day = "5",
month = nov,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26337",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:52 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 September 2021",
}
@Article{Kogut:2021:PCG,
author = "Mateusz Kogut and Zhou Gong and Chun Tang and Adam
Liwo",
title = "Pseudopotentials for coarse-grained
cross-link-assisted modeling of protein structures",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "29",
pages = "2054--2067",
day = "5",
month = nov,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26736",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:52 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 August 2021",
}
@Article{Tortorella:2021:CML,
author = "Sara Tortorella and Emanuele Carosati and Giulia Sorbi
and Giovanni Bocci and Simon Cross and Gabriele
Cruciani and Loriano Storchi",
title = "Combining machine learning and quantum mechanics
yields more chemically aware molecular descriptors for
medicinal chemistry applications",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "29",
pages = "2068--2078",
day = "5",
month = nov,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26737",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:52 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 August 2021",
}
@Article{Jablonski:2021:DSE,
author = "Miros{\l}aw Jab{\l}o{\'n}ski and Tadeusz M. Krygowski",
title = "Dependence of the substituent energy on the level of
theory",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "29",
pages = "2079--2088",
day = "5",
month = nov,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26738",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:52 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 August 2021",
}
@Article{Cao:2021:PIL,
author = "Yixiang Cao and Mathew D. Halls and Tati Reddy
Vadicherla and Richard A. Friesner",
title = "Pseudospectral implementations of long-range corrected
density functional theory",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "29",
pages = "2089--2102",
day = "5",
month = nov,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26739",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:52 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 August 2021",
}
@Article{Bankiewicz:2021:TML,
author = "Barbara Bankiewicz and Stephan Kupfer and Piotr
Matczak",
title = "Tuning the metal-ligand bond in the $ \sigma
$-complexes of stannylenes and azabenzenes",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "29",
pages = "2103--2115",
day = "5",
month = nov,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26741",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:52 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 August 2021",
}
@Article{Prasanna:2021:DOS,
author = "Krishnamohan G. Prasanna and Rahul Sunil and Kapil
Gupta and Seung-Cheol Lee",
title = "{DJMol}: an open-source modeling platform for
computational chemistry and materials science with a
{Python} interpreter",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "29",
pages = "2116--2129",
day = "5",
month = nov,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26740",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:52 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 August 2021",
}
@Article{Mao:2021:CI,
author = "Yuxia Mao and Shiliang Li and Bojie Gong and Luhua Lai
and Gaoqi He and Honglin Li",
title = "Cover Image",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "30",
pages = "i--i",
day = "15",
month = nov,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26771",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:52 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "09 October 2021",
}
@Article{Anonymous:2021:IIbe,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "30",
pages = "2131--2135",
day = "15",
month = nov,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26341",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:52 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "09 October 2021",
}
@Article{Fujimoto:2021:MRO,
author = "Kazushi Fujimoto and Tetsuro Nagai and Tsuyoshi
Yamaguchi",
title = "Momentum removal to obtain the position-dependent
diffusion constant in constrained molecular dynamics
simulation",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "30",
pages = "2136--2144",
day = "15",
month = nov,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26742",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:52 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 August 2021",
}
@Article{Nhat:2021:ALE,
author = "Pham Vu Nhat and Nguyen Thanh Si and Vitaly G. Kiselev
and Minh Tho Nguyen",
title = "Another look at energetically quasi-degenerate
structures of the gold cluster {Au$_{27}^q$} with $ q =
1, 0, - 1$",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "30",
pages = "2145--2153",
day = "15",
month = nov,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26744",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:52 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 August 2021",
}
@Article{Garcia:2021:POB,
author = "Victor Garc{\'\i}a and David Zorrilla and Manuel
Fern{\'a}ndez and Jes{\'u}s S{\'a}nchez-M{\'a}rquez",
title = "Property-oriented basis sets for computation of
atomization energies",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "30",
pages = "2154--2162",
day = "15",
month = nov,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26745",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:52 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 August 2021",
}
@Article{Sugiyama:2021:RRN,
author = "Kanami Sugiyama and Kenichiro Saita and Satoshi
Maeda",
title = "A reaction route network for methanol decomposition on
a {Pt(111)} surface",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "30",
pages = "2163--2169",
day = "15",
month = nov,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26746",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:52 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 August 2021",
}
@Article{Chan:2021:MSM,
author = "Wallace K. B. Chan and Debarati DasGupta and Heather
A. Carlson and John R. Traynor",
title = "Mixed-solvent molecular dynamics simulation-based
discovery of a putative allosteric site on regulator of
{G} protein signaling 4",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "30",
pages = "2170--2180",
day = "15",
month = nov,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26747",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:52 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "07 September 2021",
}
@Article{Mao:2021:EIG,
author = "Yuxia Mao and Shiliang Li and Bojie Gong and Luhua Lai
and Gaoqi He and Honglin Li",
title = "{ePharmer}: an integrated and graphical software for
pharmacophore-based virtual screening",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "30",
pages = "2181--2195",
day = "15",
month = nov,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26743",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:52 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 August 2021",
}
@Article{Anonymous:2021:IIbf,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "31",
pages = "2197--2201",
day = "5",
month = dec,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26345",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:52 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 October 2021",
}
@Article{Zhang:2021:REF,
author = "Jidong Zhang and Wei Guo",
title = "The role of electric field on decomposition of
{CL-20\slash HMX} cocrystal: a reactive molecular
dynamics study",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "31",
pages = "2202--2212",
day = "5",
month = dec,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26748",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:52 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "02 September 2021",
}
@Article{Xi:2021:TDS,
author = "Jinyang Xi and Liangliang Zheng and Shenghao Wang and
Jiong Yang and Wenqing Zhang",
title = "Temperature-dependent structural fluctuation and its
effect on the electronic structure and charge transport
in hybrid perovskite {CH$_3$NH$_3$PbI$_3$}",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "31",
pages = "2213--2220",
day = "5",
month = dec,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26750",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:52 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "05 September 2021",
}
@Article{Zhang:2021:FEM,
author = "Xiaokun Zhang and James T. Kindt",
title = "Free energy of micellization of dodecyl phosphocholine
{(DPC)} from molecular simulation: Hybrid {PEACH--BAR}
method",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "31",
pages = "2221--2232",
day = "5",
month = dec,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26751",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:52 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 September 2021",
}
@Article{Kapakayala:2021:BCS,
author = "Anji Babu Kapakayala and Nisanth N. Nair",
title = "Boosting the conformational sampling by combining
replica exchange with solute tempering and well-sliced
metadynamics",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "31",
pages = "2233--2240",
day = "5",
month = dec,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26752",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:52 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "29 September 2021",
}
@Article{Lopez-Carballeira:2021:NPI,
author = "Diego L{\'o}pez-Carballeira and Tom{\'a}s Polcar",
title = "A new protocol for the identification of singlet
fission sensitizers through computational screening",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "31",
pages = "2241--2249",
day = "5",
month = dec,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26753",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:52 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "30 September 2021",
}
@Article{Sanejouand:2021:NMD,
author = "Yves-Henri Sanejouand",
title = "Normal-mode driven exploration of protein domain
motions",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "31",
pages = "2250--2257",
day = "5",
month = dec,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26755",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:52 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "02 October 2021",
}
@Article{Anonymous:2021:IIbg,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "32",
pages = "2259--2263",
day = "15",
month = dec,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26349",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:53 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 November 2021",
}
@Article{Schmitz:2021:AWM,
author = "Gunnar Schmitz and {\"O}zlem Y{\"o}nder and Bastian
Schnieder and Rochus Schmid and Christof H{\"a}ttig",
title = "An automatized workflow from molecular dynamic
simulation to quantum chemical methods to identify
elementary reactions and compute reaction constants",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "32",
pages = "2264--2282",
day = "15",
month = dec,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26757",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:53 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 October 2021",
}
@Article{Efaz:2021:RFI,
author = "Faiyaz Md. Efaz and Shafiqul Islam and Shafi Ahmad
Talukder and Shaila Akter and Md. Zakaria Tashrif and
Md. Ackas Ali and Md. Abu Sufian and Md. Rimon Parves
and Md. Jahirul Islam and Mohammad A. Halim",
title = "Repurposing fusion inhibitor peptide against
{SARS-CoV-2}",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "32",
pages = "2283--2293",
day = "15",
month = dec,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26758",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:53 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "30 September 2021",
}
@Article{Ammar:2021:CGA,
author = "Abdallah Ammar and Lorenzo Ugo Ancarani and Arnaud
Leclerc",
title = "A complex {Gaussian} approach to molecular
photoionization",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "32",
pages = "2294--2305",
day = "15",
month = dec,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26760",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:53 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 October 2021",
}
@Article{BenSaid:2021:ENS,
author = "Ridha {Ben Said} and Riadh Hanachi and Seyfeddine
Rahali and Mohammed A. M. Alkhalifah and Faisal
Alresheedi and Bahoueddine Tangour and Majdi Hochlaf",
title = "Evaluation of a new series of pyrazole derivatives as
a potent epidermal growth factor receptor inhibitory
activity: {QSAR} modeling using quantum-chemical
descriptors",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "32",
pages = "2306--2320",
day = "15",
month = dec,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26761",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:53 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "05 October 2021",
}
@Article{Mathea:2021:AVC,
author = "Tina Mathea and Guntram Rauhut",
title = "Advances in vibrational configuration interaction
theory --- part 1: Efficient calculation of vibrational
angular momentum terms",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "32",
pages = "2321--2333",
day = "15",
month = dec,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26762",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:53 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 October 2021",
}
@Article{Bai:2021:FRD,
author = "Yuwen Bai and Bayaer Buren and Zijiang Yang and Boyi
Zhou and Maodu Chen",
title = "{Feshbach} resonances in {D + HD ($ v = 1, j = 0$)}
reaction at low collision energies",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "32",
pages = "2334--2340",
day = "15",
month = dec,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26763",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:53 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "06 October 2021",
}
@Article{Tang:2021:XFM,
author = "Zhen Tang and Yanlin Song and Shu Zhang and Wei Wang
and Yuan Xu and Di Wu and Wei Wu and Peifeng Su",
title = "{XEDA}, a fast and multipurpose energy decomposition
analysis program",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "32",
pages = "2341--2351",
day = "15",
month = dec,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26765",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:53 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "09 October 2021",
}
@Article{Popov:2021:LPP,
author = "Ilya V. Popov and Timofei S. Kushnir and Andrei L.
Tchougr{\'e}eff",
title = "Local perturbations of periodic systems.
{Chemisorption} and point defects by \pkg{GoGreenGo}",
journal = j-J-COMPUT-CHEM,
volume = "42",
number = "32",
pages = "2352--2368",
day = "15",
month = dec,
year = "2021",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26766",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:53 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 October 2021",
}
@Article{Anonymous:2022:IIa,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "1",
pages = "1--5",
day = "5",
month = jan,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26563",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:53 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 November 2021",
}
@Article{Mathea:2022:AVC,
author = "Tina Mathea and Taras Petrenko and Guntram Rauhut",
title = "Advances in vibrational configuration interaction
theory --- part 2: Fast screening of the correlation
space",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "1",
pages = "6--18",
day = "5",
month = jan,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26764",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:53 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 October 2021",
}
@Article{Dekany:2022:BIP,
author = "Attila {\'A}. D{\'e}k{\'a}ny and G{\'a}bor Czak{\'o}",
title = "Benchmark ab initio proton affinity and gas-phase
basicity of $ \alpha $-alanine based on coupled-cluster
theory and statistical mechanics",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "1",
pages = "19--28",
day = "5",
month = jan,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26767",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:53 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "22 October 2021",
}
@Article{Martinez-Araya:2022:ASC,
author = "Jorge I. Mart{\'\i}nez-Araya and Rafael Islas",
title = "Analysis in silico of chemical reactivity employing
the local hyper-softness in some classic aromatic
compounds, boron aromatic clusters and all-metal
aromatic clusters",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "1",
pages = "29--42",
day = "5",
month = jan,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26769",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:53 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 October 2021",
}
@Article{Long:2022:ERP,
author = "Danny K. Long and Wolfgang Bangerth and Derek R.
Handwerk and Christopher B. Whitehead and Patrick D.
Shipman and Richard G. Finke",
title = "Estimating reaction parameters in mechanism-enabled
population balance models of nanoparticle size
distributions: a {Bayesian} inverse problem approach",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "1",
pages = "43--56",
day = "5",
month = jan,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26770",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:53 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 October 2021",
}
@Article{Mollahosseini:2022:EMI,
author = "Arash Mollahosseini and Shaghayegh Saadati and Amira
Abdelrasoul",
title = "Effects of mussel-inspired co-deposition of
2-hydroxymethyl methacrylate and poly (2-methoxyethyl
acrylate) on the hydrophilicity and binding tendency of
common hemodialysis membranes: Molecular dynamics
simulations and molecular docking studies",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "1",
pages = "57--73",
day = "5",
month = jan,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26773",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:53 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "22 October 2021",
}
@Article{Alcaide:2022:MNM,
author = "Eric Alcaide and Stella Biderman and Amalio Telenti
and M. Cyrus Maher",
title = "{MP--NeRF}: a massively parallel method for
accelerating protein structure reconstruction from
internal coordinates",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "1",
pages = "74--78",
day = "5",
month = jan,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26768",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:53 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 October 2021",
}
@Article{Kroeger:2022:CI,
author = "Asja A. Kroeger and Amir Karton",
title = "Cover Image",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "2",
pages = "i--i",
day = "15",
month = jan,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26789",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:54 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 November 2021",
}
@Article{Anonymous:2022:IIb,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "2",
pages = "79--83",
day = "15",
month = jan,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26567",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:54 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 November 2021",
}
@Article{Vankayala:2022:PCN,
author = "Sai L. Vankayala and Luke C. Warrensford and Amanda R.
Pittman and Benjamin C. Pollard and Fiona L. Kearns and
Joseph D. Larkin and H. Lee Woodcock",
title = "\pkg{CIFDock}: a novel \pkg{CHARMM}-based flexible
receptor-flexible ligand docking protocol",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "2",
pages = "84--95",
day = "15",
month = jan,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26759",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:54 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "06 November 2021",
}
@Article{Kroeger:2022:GIP,
author = "Asja A. Kroeger and Amir Karton",
title = "Graphene-induced planarization of cyclooctatetraene
derivatives",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "2",
pages = "96--105",
day = "15",
month = jan,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26774",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:54 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "22 October 2021",
}
@Article{Seeger:2022:DCB,
author = "Zoe L. Seeger and Ekaterina I. Izgorodina",
title = "A {DLPNO-CCSD(T)} benchmarking study of intermolecular
interactions of ionic liquids",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "2",
pages = "106--120",
day = "15",
month = jan,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26776",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:54 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 October 2021",
}
@Article{Matveeva:2022:EMF,
author = "Regina Matveeva and Merete Falck Erichsen and Henrik
Koch and Ida-Marie H{\o}yvik",
title = "The effect of midbond functions on interaction
energies computed using {MP2} and {CCSD(T)}",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "2",
pages = "121--131",
day = "15",
month = jan,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26777",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:54 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "05 November 2021",
}
@Article{Fukal:2022:AMM,
author = "Jir{\'\i} Fukal and Milos Budes{\'\i}nsk{\'y} and
Ondrej P{\'a}v and Petr Jurecka and Marie Zgarbov{\'a}
and Jakub Sebera and Vladim{\'\i}r Sychrovsk{\'y}",
title = "The {Ad-MD} method to calculate {NMR} shift including
effects due to conformational dynamics: The {$^{31}$P}
{NMR} shift in {DNA}",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "2",
pages = "132--143",
day = "15",
month = jan,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26778",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:54 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "03 November 2021",
}
@Article{Yuan:2022:PPP,
author = "Lihuan Yuan and Chengkun Wu and Xiaowei Guo and Canqun
Yang",
title = "\pkg{ParaCopasi}: a package for parallel biochemical
simulation and analysis",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "2",
pages = "144--154",
day = "15",
month = jan,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26775",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:54 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "08 November 2021",
}
@Article{Anonymous:2022:IIc,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "3",
pages = "155--159",
day = "30",
month = jan,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26571",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:54 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "06 December 2021",
}
@Article{Pham:2022:ILR,
author = "T. Ngoc Han Pham and Trung Hai Nguyen and Nguyen Minh
Tam and Thien Y. Vu and Nhat Truong Pham and Nguyen
Truong Huy and Binh Khanh Mai and Nguyen Thanh Tung and
Minh Quan Pham and Van V. Vu and Son Tung Ngo",
title = "Improving ligand-ranking of \pkg{AutoDock Vina} by
changing the empirical parameters",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "3",
pages = "160--169",
day = "30",
month = jan,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26779",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:54 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "30 October 2021",
}
@Article{Benassi:2022:IDF,
author = "Enrico Benassi",
title = "An inexpensive density functional theory-based
protocol to predict accurate {$^{19}$F-NMR} chemical
shifts",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "3",
pages = "170--183",
day = "30",
month = jan,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26780",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:54 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 November 2021",
}
@Article{Pascale:2022:SOS,
author = "Fabien Pascale and Philippe D'Arco and Francesco
Silvio Gentile and Roberto Dovesi",
title = "Strategies for the optimization of the structure of
crystalline compounds",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "3",
pages = "184--196",
day = "30",
month = jan,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26781",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:54 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 November 2021",
}
@Article{Nguyen:2022:TMT,
author = "Catrina Nguyen and Lauren M. Yearwood and Michelle E.
McCully",
title = "Thermostabilization mechanisms in thermophilic versus
mesophilic three-helix bundle proteins",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "3",
pages = "197--205",
day = "30",
month = jan,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26782",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:54 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "05 November 2021",
}
@Article{Li:2022:NGQ,
author = "Zi Li and Yong Yang and Tianlv Xu and Herbert
Fr{\"u}chtl and Tanja van Mourik and Martin J. Paterson
and Yasuteru Shigeta and Steven R. Kirk and Samantha
Jenkins",
title = "Next generation quantum theory of atoms in molecules
for the design of emitters exhibiting thermally
activated delayed fluorescence with laser irradiation",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "3",
pages = "206--214",
day = "30",
month = jan,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26783",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:54 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 November 2021",
}
@Article{Shu:2022:PFI,
author = "Zirui Shu and Mincong Wu and Jun Liao and Changjun
Chen",
title = "\pkg{FSATOOL 2.0}: an integrated molecular dynamics
simulation and trajectory data analysis program",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "3",
pages = "215--224",
day = "30",
month = jan,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26772",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:54 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "09 November 2021",
}
@Article{Qian:2022:CI,
author = "Ying Qian and Xuelian Li and Jian Wu and Aimin Zhou
and Zhijian Xu and Qian Zhang",
title = "Cover Image",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "4",
pages = "i--i",
day = "5",
month = feb,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26805",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:54 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 December 2021",
}
@Article{Anonymous:2022:IId,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "4",
pages = "225--229",
day = "5",
month = feb,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26575",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:54 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 December 2021",
}
@Article{Piotrowski:2022:AVW,
author = "Maur{\'\i}cio J. Piotrowski and Renato P. Orenha and
Renato L. T. Parreira and Diego Guedes-Sobrinho",
title = "Assessment of the {van der Waals}, {Hubbard} {$U$}
parameter and spin-orbit coupling corrections on the
{2D\slash 3D} structures from metal gold congeners
clusters",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "4",
pages = "230--243",
day = "5",
month = feb,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26784",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:54 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "09 November 2021",
}
@Article{Xu:2022:EPH,
author = "Shanshan Xu and You Li and Donghan Wang and Chao Fang
and Chengwei Luo and Jiankun Deng and LiHong Hu and Hui
Li and Hongzhi Li",
title = "Efficient prediction for high precision {CO-N$_2$}
potential energy surface by stacking ensemble {DNN}",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "4",
pages = "244--254",
day = "5",
month = feb,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26785",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:54 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 November 2021",
}
@Article{Qian:2022:PWO,
author = "Ying Qian and Xuelian Li and Jian Wu and Aimin Zhou
and Zhijian Xu and Qian Zhang",
title = "Picture-word order compound protein interaction:
Predicting compound-protein interaction using
structural images of compounds",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "4",
pages = "255--264",
day = "5",
month = feb,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26786",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:54 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "30 November 2021",
}
@Article{Lefrancois-Gagnon:2022:TUS,
author = "Kevin M. Lefrancois-Gagnon and Robert C. Mawhinney",
title = "Toward universal substituent constants:
Transferability of group descriptors from the quantum
theory of atoms in molecules",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "4",
pages = "265--278",
day = "5",
month = feb,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26787",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:54 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "29 November 2021",
}
@Article{Katsyuba:2022:CAS,
author = "Sergey A. Katsyuba and Tatiana P. Gerasimova and
Sebastian Spicher and Fabian Bohle and Stefan Grimme",
title = "Computer-aided simulation of infrared spectra of
ethanol conformations in gas, liquid and in {CCl$_4$}
solution",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "4",
pages = "279--288",
day = "5",
month = feb,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26788",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:54 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "30 November 2021",
}
@Article{Dong:2022:PXB,
author = "Jing Dong and Lichao Peng and Xiaohui Yang and Zelin
Zhang and Puyu Zhang",
title = "\pkg{XGBoost}-based intelligence yield prediction and
reaction factors analysis of amination reaction",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "4",
pages = "289--302",
day = "5",
month = feb,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26791",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:54 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "04 December 2021",
}
@Article{Anonymous:2022:IIe,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "5",
pages = "303--307",
day = "15",
month = feb,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26579",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:55 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "07 January 2022",
}
@Article{Modee:2022:BSD,
author = "Rohit Modee and Siddhartha Laghuvarapu and U. Deva
Priyakumar",
title = "Benchmark study on deep neural network potentials for
small organic molecules",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "5",
pages = "308--318",
day = "15",
month = feb,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26790",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:55 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "06 December 2021",
}
@Article{Scheiner:2022:MOB,
author = "Steve Scheiner",
title = "Maximal occupation by bases of $ \pi $-hole bands
surrounding linear molecules",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "5",
pages = "319--330",
day = "15",
month = feb,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26792",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:55 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "03 December 2021",
}
@Article{Abbasi:2022:COS,
author = "Ali Abbasi and Sepideh Amjad-Iranagh and Bahram
Dabir",
title = "{CellSys}: an open-source tool for building initial
structures for bio-membranes and drug-delivery
systems",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "5",
pages = "331--339",
day = "15",
month = feb,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26793",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:55 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 December 2021",
}
@Article{Badorrek:2022:CSN,
author = "Jan Badorrek and Michael Walter",
title = "Computational study on noncovalent interactions
between $ (n, n) $ single-walled carbon nanotubes and
simple lignin model-compounds",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "5",
pages = "340--348",
day = "15",
month = feb,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26794",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:55 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 December 2021",
}
@Article{Labiak:2022:DGP,
author = "Rodrigo Labiak and Carlile Lavor and Michael Souza",
title = "Distance geometry and protein loop modeling",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "5",
pages = "349--358",
day = "15",
month = feb,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26796",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:55 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 December 2021",
}
@Article{Kognole:2022:PCG,
author = "Abhishek A. Kognole and Jumin Lee and Sang-Jun Park
and Sunhwan Jo and Payal Chatterjee and Justin A.
Lemkul and Jing Huang and Alexander D. {MacKerell, Jr.}
and Wonpil Im",
title = "\pkg{CHARMM-GUI} {Drude} prepper for molecular
dynamics simulation using the classical {Drude}
polarizable force field",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "5",
pages = "359--375",
day = "15",
month = feb,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26795",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:55 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "07 December 2021",
}
@Article{Anonymous:2022:IIf,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "6",
pages = "377--381",
day = "5",
month = mar,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26584",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:55 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 January 2022",
}
@Article{Corzo:2022:UPO,
author = "Hector H. Corzo and Ali Abou Taka and Aurora
Pribram-Jones and Hrant P. Hratchian",
title = "Using projection operators with maximum overlap
methods to simplify challenging self-consistent field
optimization",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "6",
pages = "382--390",
day = "5",
month = mar,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26797",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:55 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "22 December 2021",
}
@Article{Barletta:2022:ACC,
author = "German P. Barletta and Matias Barletta and Tadeo E.
Salda{\~n}o and Sebastian Fernandez-Alberti",
title = "Analysis of changes of cavity volumes in predefined
directions of protein motions and cavity flexibility",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "6",
pages = "391--401",
day = "5",
month = mar,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26799",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:55 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 December 2021",
}
@Article{Li:2022:BCM,
author = "Xuening Li and Ying Li and Yuanyuan Sun and Lingpeng
Meng and Yanli Zeng",
title = "{BF$_3$}-Catalyzed {Mukaiyama} aldol reaction of
acetaldehyde with 2-siloxy-1-propene",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "6",
pages = "402--412",
day = "5",
month = mar,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26800",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:55 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 December 2021",
}
@Article{Jain:2022:AMA,
author = "Mitisha Jain and Uwe Gerstmann and Wolf Gero Schmidt
and Hazem Aldahhak",
title = "Adatom mediated adsorption of {N}-heterocyclic
carbenes on {Cu(111)} and {Au(111)}",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "6",
pages = "413--420",
day = "5",
month = mar,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26801",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:55 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "30 December 2021",
}
@Article{Zhang:2022:TCS,
author = "Xuan Zhang and Yongtao Wang and Jia Yao and Haoran Li
and Kenji Mochizuki",
title = "A tiny charge-scaling in the {OPLS-AA + L-OPLS}
force field delivers the realistic dynamics and
structure of liquid primary alcohols",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "6",
pages = "421--430",
day = "5",
month = mar,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26802",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:55 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 December 2021",
}
@Article{Gomez:2022:TMC,
author = "Yessica K. Gomez and Andrew M. Natale and James
Lincoff and Charles W. Wolgemuth and John M. Rosenberg
and Michael Grabe",
title = "Taking the {Monte-Carlo} gamble: How not to buckle
under the pressure!",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "6",
pages = "431--434",
day = "5",
month = mar,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26798",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:55 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 December 2021",
}
@Article{Anonymous:2022:IIg,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "7",
pages = "435--439",
day = "15",
month = mar,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26587",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:56 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 January 2022",
}
@Article{Huang:2022:MSC,
author = "Runfeng Huang and Jiali Cai and Lei Yao and Yuna Bai
and Kai Guo and Lili Zhao",
title = "Mechanistic study of cobalt({I})-catalyzed asymmetric
coupling of ethylene and enynes to functionalized
cyclobutanes",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "7",
pages = "440--447",
day = "15",
month = mar,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26803",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:56 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 December 2021",
}
@Article{Cervinka:2022:TQH,
author = "Ctirad Cervinka",
title = "Tuning the quasi-harmonic treatment of crystalline
ionic liquids within the density functional theory",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "7",
pages = "448--456",
day = "15",
month = mar,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26804",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:56 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 December 2021",
}
@Article{Tolstykh:2022:UCA,
author = "Daria Tolstykh and Laurent Lemmens and Stijn {De
Baerdemacker} and Dimitri {Van Neck} and Patrick
Bultinck and Guillaume Acke",
title = "Uncovering {Clar}'s aromatic $ \pi $-sextet rule in
the {Hubbard} model using {Maximum Probability Domain
Partitions}",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "7",
pages = "457--464",
day = "15",
month = mar,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26806",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:56 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "08 January 2022",
}
@Article{Zhang:2022:RCM,
author = "Yi-Liang Zhang and Fu-Li Wang and Ai-Min Ren",
title = "Reliability of computed molecular structures",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "7",
pages = "465--476",
day = "15",
month = mar,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26807",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:56 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 January 2022",
}
@Article{Haritha:2022:HPR,
author = "Mambatta Haritha and Cherumuttathu H. Suresh",
title = "Hydration patterns of rings in drugs and relationship
to lipophilicity: a {DFT} study",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "7",
pages = "477--490",
day = "15",
month = mar,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26808",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:56 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "03 January 2022",
}
@Article{Koput:2022:GSP,
author = "Jacek Koput",
title = "Ground-state potential energy functions and
vibration-rotation energy levels of beryllium lithium
and its cation",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "7",
pages = "491--498",
day = "15",
month = mar,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26809",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:56 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 January 2022",
}
@Article{Anonymous:2022:IIh,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "8",
pages = "499--503",
day = "30",
month = mar,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26592",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:56 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 February 2022",
}
@Article{Baek:2022:DSF,
author = "Kristoffer T. B{\ae}k and Kasper P. Kepp",
title = "Data set and fitting dependencies when estimating
protein mutant stability: Toward simple, balanced, and
interpretable models",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "8",
pages = "504--518",
day = "30",
month = mar,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26810",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:56 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 January 2022",
}
@Article{Simko:2022:QCP,
author = "Ir{\'e}n Simk{\'o} and Kalyani Chordiya and Attila G.
Cs{\'a}sz{\'a}r and Mousumi Upadhyay Kahaly and
Tam{\'a}s Szidarovszky",
title = "A quantum-chemical perspective on the laser-induced
alignment and orientation dynamics of the {CH$_3$X (X =
F, Cl, Br, I)} molecules",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "8",
pages = "519--538",
day = "30",
month = mar,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26811",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:56 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 January 2022",
}
@Article{Lu:2022:IGM,
author = "Tian Lu and Qinxue Chen",
title = "Independent gradient model based on {Hirshfeld}
partition: a new method for visual study of
interactions in chemical systems",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "8",
pages = "539--555",
day = "30",
month = mar,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26812",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:56 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "02 February 2022",
}
@Article{Carreon-Gonzalez:2022:CRD,
author = "Mirzam Carreon-Gonzalez and Leonardo Mu{\~n}oz-Rugeles
and Annik Vivier-Bunge and Juan Raul Alvarez-Idaboy",
title = "Chemical repair of damaged leucine and tryptophane by
thiophenols at close to diffusion-controlled rates:
Mechanisms and kinetics",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "8",
pages = "556--567",
day = "30",
month = mar,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26813",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:56 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "01 February 2022",
}
@Article{Nguyen:2022:BCC,
author = "Anh L. P. Nguyen and Ekaterina I. Izgorodina",
title = "Behavior of counterpoise correction in many-body
molecular clusters of organic compounds:
{Hartree--Fock} interaction energy perspective",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "8",
pages = "568--576",
day = "30",
month = mar,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26814",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:56 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "08 February 2022",
}
@Article{Boziki:2022:TPU,
author = "Ariadni Boziki and Pablo Baudin and Elisa Liberatore
and Negar Ashari Astani and Ursula Rothlisberger",
title = "A theoretical perspective of the ultrafast transient
absorption dynamics of {CsPbBr$_3$}",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "8",
pages = "577--582",
day = "30",
month = mar,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26815",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Feb 24 07:02:56 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 February 2022",
}
@Article{Anonymous:2022:IIi,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "9",
pages = "583--587",
day = "5",
month = apr,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26595",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Apr 13 10:12:54 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 February 2022",
}
@Article{Mandal:2022:ISP,
author = "Sagarmoy Mandal and Ritama Kar and Tobias Kl{\"o}ffel
and Bernd Meyer and Nisanth N. Nair",
title = "Improving the scaling and performance of multiple time
stepping-based molecular dynamics with hybrid density
functionals",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "9",
pages = "588--597",
day = "5",
month = apr,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26816",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Apr 13 10:12:54 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 February 2022",
}
@Article{Brzyska:2022:STS,
author = "Agnieszka Brzyska and Krzysztof Wolinski",
title = "Search for transition states with external forces",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "9",
pages = "598--610",
day = "5",
month = apr,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26821",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Apr 13 10:12:54 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 February 2022",
}
@Article{Brzeski:2022:ITB,
author = "Jakub Brzeski",
title = "The influence of tetrel bonds on the acidities of
group 14 tetrafluoride--inorganic acid complexes",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "9",
pages = "611--618",
day = "5",
month = apr,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26822",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Apr 13 10:12:54 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 February 2022",
}
@Article{Rajasekhar:2022:INI,
author = "Sreerama Rajasekhar and Soumyadip Das and Ramanathan
Karuppasamy and Balamurali Musuvathi Motilal and
Kaushik Chanda",
title = "Identification of novel inhibitors for {Prp} protein
of \bioname{Mycobacterium tuberculosis} by structure
based drug design, and molecular dynamics simulations",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "9",
pages = "619--630",
day = "5",
month = apr,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26823",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Apr 13 10:12:54 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 February 2022",
}
@Article{Afonin:2022:GTC,
author = "Andrei V. Afonin and Danuta Rusinska-Roszak",
title = "Guide to tuning the chalcone molecular properties
based on the push-pull effect energy scale created via
the molecular tailoring approach",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "9",
pages = "631--643",
day = "5",
month = apr,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26827",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Apr 13 10:12:54 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 February 2022",
}
@Article{Goncalves:2022:SPT,
author = "Yan M. H. Gon{\c{c}}alves and Sadra Kashefolgheta and
Marina P. Oliveira and Philippe H. H{\"u}nenberger and
Bruno A. C. Horta",
title = "Simultaneous parametrization of torsional and
third-neighbor interaction terms in force-field
development: the {LLS-SC} algorithm",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "9",
pages = "644--653",
day = "5",
month = apr,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26819",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Apr 13 10:12:54 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "08 February 2022",
}
@Article{Anonymous:2022:IIj,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "10",
pages = "655--659",
day = "15",
month = apr,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26599",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Apr 13 10:12:54 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 March 2022",
}
@Article{Nag:2022:SHM,
author = "Shubhadeep Nag and Yashonath Subramanian",
title = "Separation of hydrocarbon mixture of neopentane and
$n$-hexane using {NaY} zeolite: Large distinct
diffusivity",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "10",
pages = "660--673",
day = "15",
month = apr,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26824",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Apr 13 10:12:54 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 February 2022",
}
@Article{Search:2022:TOB,
author = "Stefan D. Search and Christopher D. Cooper and Elwin
van't Wout",
title = "Towards optimal boundary integral formulations of the
{Poisson--Boltzmann} equation for molecular
electrostatics",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "10",
pages = "674--691",
day = "15",
month = apr,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26825",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Apr 13 10:12:54 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 February 2022",
}
@Article{Perron:2022:DGM,
author = "Quentin Perron and Olivier Mirguet and Hamza Tajmouati
and Adam Skiredj and Anne Rojas and Arnaud Gohier and
Pierre Ducrot and Marie-Pierre Bourguignon and Patricia
Sansilvestri-Morel and Nicolas Do Huu and
Fran{\c{c}}oise Gellibert and Yann Gaston-Math{\'e}",
title = "Deep generative models for ligand-based de novo design
applied to multi-parametric optimization",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "10",
pages = "692--703",
day = "15",
month = apr,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26826",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Apr 13 10:12:54 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 February 2022",
}
@Article{Li:2022:SPI,
author = "Yunzhi Li and Dong Wang and Fangjia Fu and Qiying Xia
and Wei Li and Shuhua Li",
title = "Structures and properties of ionic crystals and
condensed phase ionic liquids predicted with the
generalized energy-based fragmentation method",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "10",
pages = "704--716",
day = "15",
month = apr,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26828",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Apr 13 10:12:54 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 February 2022",
}
@Article{Sorbelli:2022:ENB,
author = "Diego Sorbelli and Paola Belanzoni and Leonardo
Belpassi and Ji-Woong Lee and Gianluca Ciancaleoni",
title = "An {ETS-NOCV}-based computational strategies for the
characterization of concerted transition states
involving {CO$_2$}",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "10",
pages = "717--727",
day = "15",
month = apr,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26829",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Apr 13 10:12:54 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 February 2022",
}
@Article{Nikolaienko:2022:CML,
author = "Tymofii Nikolaienko and Oleksandr Gurbych and Maksym
Druchok",
title = "Complex machine learning model needs complex testing:
Examining predictability of molecular binding affinity
by a graph neural network",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "10",
pages = "728--739",
day = "15",
month = apr,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26831",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Apr 13 10:12:54 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 February 2022",
}
@Article{Anonymous:2022:IIk,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "11",
pages = "741--745",
day = "30",
month = apr,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26603",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Apr 13 10:12:55 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 March 2022",
}
@Article{Gallmetzer:2022:PRA,
author = "Hans Georg Gallmetzer and Thomas S. Hofer",
title = "Probing the range of applicability of structure- and
energy-adjusted {QM\slash MM} link bonds {II}:
Optimized link bond parameters for density functional
tight binding approaches",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "11",
pages = "746--756",
day = "30",
month = apr,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26830",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Apr 13 10:12:55 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "03 March 2022",
}
@Article{Devi:2022:ENA,
author = "Kavita Devi and Sai Manoj N. V. T. Gorantla and Kartik
Chandra Mondal",
title = "{EDA-NOCV} analysis of carbene-borylene bonded
dinitrogen complexes for deeper bonding insight: a fair
comparison with a metal-dinitrogen system",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "11",
pages = "757--777",
day = "30",
month = apr,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26832",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Apr 13 10:12:55 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 March 2022",
}
@Article{Khakimov:2022:TTC,
author = "Dmitry V. Khakimov and Victor P. Zelenov and Tatyana
S. Pivina",
title = "Di- and trioxides of triazolotetrazine: Computational
prediction of crystal structures and estimation of
physicochemical characteristics",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "11",
pages = "778--784",
day = "30",
month = apr,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26833",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Apr 13 10:12:55 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "05 March 2022",
}
@Article{Gallegos:2022:RSP,
author = "Miguel Gallegos and Aurora Costales and {\'A}ngel
Mart{\'\i}n Pend{\'a}s",
title = "A real space picture of the role of steric effects in
{S$_N$2} reactions",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "11",
pages = "785--795",
day = "30",
month = apr,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26834",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Apr 13 10:12:55 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 March 2022",
}
@Article{Fernandez:2022:BSI,
author = "Israel Fern{\'a}ndez and Anurag Noonikara-Poyil and H.
V. Rasika Dias",
title = "Bonding situation in isolable silver({I}) carbonyl
complexes of the {Scorpionates}",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "11",
pages = "796--803",
day = "30",
month = apr,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26835",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Apr 13 10:12:55 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 March 2022",
}
@Article{Sanchez-Gonzalez:2022:ICH,
author = "{\'A}ngel S{\'a}nchez-Gonz{\'a}lez and Pierre Grenut
and Adri{\`a} Gil",
title = "Influence of conventional hydrogen bonds in the
intercalation of phenanthroline derivatives with {DNA}:
The important role of the sugar and phosphate
backbone",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "11",
pages = "804--821",
day = "30",
month = apr,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26836",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Apr 13 10:12:55 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 March 2022",
}
@Article{Anonymous:2022:IIl,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "12",
pages = "823--827",
day = "5",
month = may,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26607",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Apr 13 10:12:55 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "29 March 2022",
}
@Article{Liu:2022:GES,
author = "Dong Liu and Song Xu and Gerui Pei and Jianzhi Xu and
Xintian Zhao and Chuncai Kong and Zhimao Yang and Tao
Yang",
title = "Geometries, electronic structures, and bonding
properties of endohedral Group-14 {Zintl} clusters
{TM@E$_{10}$ (TM = Fe, Co, Ni; E = Ge, Sn, Pb)}",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "12",
pages = "828--838",
day = "5",
month = may,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26838",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Apr 13 10:12:55 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 March 2022",
}
@Article{Laun:2022:BCC,
author = "Joachim Laun and Thomas Bredow",
title = "{BSSE}-corrected consistent {Gaussian} basis sets of
triple-zeta valence with polarization quality of the
fifth period for solid-state calculations",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "12",
pages = "839--846",
day = "5",
month = may,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26839",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Apr 13 10:12:55 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 March 2022",
}
@Article{Kumar:2022:PML,
author = "Sivakumar Prasanth Kumar and Nandan Y. Dixit and
Chirag N. Patel and Rakesh M. Rawal and Himanshu A.
Pandya",
title = "{PharmRF}: a machine-learning scoring function to
identify the best protein-ligand complexes for
structure-based pharmacophore screening with high
enrichments",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "12",
pages = "847--863",
day = "5",
month = may,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26840",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Apr 13 10:12:55 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 March 2022",
}
@Article{Leskourova:2022:ECH,
author = "Aneta Leskourov{\'a} and Michal H. Kol{\'a}r",
title = "The effect of off-center $ \sigma $-hole on the
atom-centered partial charges in halogenated
molecules",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "12",
pages = "864--869",
day = "5",
month = may,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26841",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Apr 13 10:12:55 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 March 2022",
}
@Article{Bertolini:2022:VEC,
author = "Samuel Bertolini and Timo Jacob",
title = "Valence energy correction for electron reactive force
field",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "12",
pages = "870--878",
day = "5",
month = may,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26844",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Apr 13 10:12:55 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 March 2022",
}
@Article{Riccardi:2022:TIF,
author = "Demian Riccardi and Zachary Trautt and Ala Bazyleva
and Eugene Paulechka and Vladimir Diky and Joseph W.
Magee and Andrei F. Kazakov and Scott A. Townsend and
Chris D. Muzny",
title = "Towards improved {FAIRness} of the {ThermoML
Archive}",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "12",
pages = "879--887",
day = "5",
month = may,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26842",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Apr 13 10:12:55 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 March 2022",
}
@Article{Anonymous:2022:IIm,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "13",
pages = "889--893",
day = "15",
month = may,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26611",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Jun 11 07:24:16 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 April 2022",
}
@Article{Das:2022:CCH,
author = "Prasenjit Das and Pratim Kumar Chattaraj",
title = "{CSiGaAl$_2^{- / 0}$} and {CGeGaAl$_2^{- / 0}$} having
planar tetracoordinate carbon atoms in their global
minimum energy structures",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "13",
pages = "894--905",
day = "15",
month = may,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26845",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Jun 11 07:24:16 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 March 2022",
}
@Article{Xiong:2022:CBP,
author = "Yuqing Xiong and Juan Zeng and Fei Xia and Qiang Cui
and Xianming Deng and Xin Xu",
title = "Conformations and binding pockets of {HRas} and its
guanine nucleotide exchange factors complexes in the
guanosine triphosphate exchange process",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "13",
pages = "906--916",
day = "15",
month = may,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26846",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Jun 11 07:24:16 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 March 2022",
}
@Article{Dare:2022:CRQ,
author = "Joyce K. Dar{\'e} and Matheus P. Freitas",
title = "Is conformation relevant for {QSAR} purposes? {$2$D}
Chemical representation in a {3D-QSAR} perspective",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "13",
pages = "917--922",
day = "15",
month = may,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26848",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Jun 11 07:24:16 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "22 March 2022",
}
@Article{Kirschbaum:2022:EOA,
author = "Thorren Kirschbaum and Tristan Petit and Joachim
Dzubiella and Annika Bande",
title = "Effects of oxidative adsorbates and cluster formation
on the electronic structure of nanodiamonds",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "13",
pages = "923--929",
day = "15",
month = may,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26849",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Jun 11 07:24:16 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 March 2022",
}
@Article{Roe:2022:PAT,
author = "Daniel R. Roe and Christina Bergonzo",
title = "\pkg{prepareforleap}: an automated tool for fast
{PDB}-to-parameter generation",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "13",
pages = "930--935",
day = "15",
month = may,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26847",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Jun 11 07:24:16 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 March 2022",
}
@Article{Anonymous:2022:IIn,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "14",
pages = "937--941",
day = "30",
month = may,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26615",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Jun 11 07:24:17 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "29 April 2022",
}
@Article{Gkogka:2022:FMD,
author = "Ioanna Gkogka and Nicholas M. Glykos",
title = "Folding molecular dynamics simulation of {T}-peptide,
a {HIV} viral entry inhibitor: Structure, dynamics, and
comparison with the experimental data",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "14",
pages = "942--952",
day = "30",
month = may,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26850",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Jun 11 07:24:17 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 March 2022",
}
@Article{Serdtsev:2022:ESS,
author = "Alexander V. Serdtsev and Nadezhda I. Medvedeva",
title = "Electronic structure, sodium diffusion and redox
potentials of low-symmetry {Na$M$Fe(MoO$_4$)$_3$ ($M$ =
Mg, Ni)}",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "14",
pages = "953--960",
day = "30",
month = may,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26851",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Jun 11 07:24:17 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 April 2022",
}
@Article{Ali:2022:MSC,
author = "Jemal Mohamed Ali and Ahmed Mustefa Mohammed and
Yedilfana Setarge Mekonnen",
title = "Mechanistic study on the coupling reaction of {CO$_2$}
with propylene oxide catalyzed by {(CH$_3$)$_4$PI$
\cdot $MgCl$_2$}",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "14",
pages = "961--971",
day = "30",
month = may,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26852",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Jun 11 07:24:17 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 April 2022",
}
@Article{Maraf:2022:DRM,
author = "Mbah Bake Maraf and Adjieufack Abel Idrice and Manwal
A. Mekoung P{\'e}lagie and Auguste Abouem A. Zintchem
and Gouet Bebga and Lydia Rhyman and Mbouombouo Ndassa
Ibrahim and Ponnadurai Ramasami",
title = "Decoding the reaction mechanism of the
cyclocondensation of ethyl acetate2-oxo-2-(4-oxo-4
{$H$}-pyrido [1.2-a] pyrimidin-3-yl) polyazaheterocycle
and ethylenediamine using bond evolution theory",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "14",
pages = "972--985",
day = "30",
month = may,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26853",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Jun 11 07:24:17 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "05 April 2022",
}
@Article{Koput:2022:ICA,
author = "Jacek Koput",
title = "Ab initio characterization of the aluminum dimer in
its {X$^3 \Pi_u$} and {A $^3 \Sigma^-_g$} electronic
states",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "14",
pages = "986--993",
day = "30",
month = may,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26857",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Jun 11 07:24:17 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 April 2022",
}
@Article{Anonymous:2022:IIo,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "15",
pages = "995--999",
day = "5",
month = jun,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26619",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Jun 11 07:24:17 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "09 May 2022",
}
@Article{Levina:2022:KET,
author = "Elena O. Levina and Maria G. Khrenova and Andrey A.
Astakhov and Vladimir G. Tsirelson",
title = "Keto-enol tautomerism from the electron delocalization
perspective",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "15",
pages = "1000--1010",
day = "5",
month = jun,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26858",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Jun 11 07:24:17 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 April 2022",
}
@Article{Sulzner:2022:PAP,
author = "Niklas S{\"u}lzner and Julia Haberhauer and Christof
H{\"a}ttig and Arnim Hellweg",
title = "Prediction of acid {p$ K_a $} values in the solvent
acetone based on {COSMO-RS}",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "15",
pages = "1011--1022",
day = "5",
month = jun,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26864",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Jun 11 07:24:17 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "22 April 2022",
}
@Article{Kraus:2022:TIG,
author = "Jakob Kraus and Jens Kortus",
title = "A theoretical investigation into gallic acid
pyrolysis",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "15",
pages = "1023--1032",
day = "5",
month = jun,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26865",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Jun 11 07:24:17 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "22 April 2022",
}
@Article{Bae:2022:TDD,
author = "Gyun-Tack Bae and Christine M. Aikens",
title = "Time-dependent density functional theory study of the
optical properties of tetrahedral aluminum
nanoparticles",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "15",
pages = "1033--1041",
day = "5",
month = jun,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26868",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Jun 11 07:24:17 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 April 2022",
}
@Article{Wassenaar:2022:ZST,
author = "Pim N. H. Wassenaar and Emiel Rorije and Martina G.
Vijver and Willie J. G. M. Peijnenburg",
title = "{ZZS} similarity tool: The online tool for similarity
screening to identify chemicals of potential concern",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "15",
pages = "1042--1052",
day = "5",
month = jun,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26859",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Jun 11 07:24:17 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 April 2022",
}
@Article{Gehlhaar:2022:PCS,
author = "Daniel K. Gehlhaar and Brock A. Luty and Philip P.
Cheung and Andy H. Litman and Robert M. Owen and Peter
W. Rose",
title = "The {Pfizer Crystal Structure Database}: an essential
tool for structure-based design at {Pfizer}",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "15",
pages = "1053--1062",
day = "5",
month = jun,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26862",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Jun 11 07:24:17 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "08 April 2022",
}
@Article{Anonymous:2022:IIp,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "16",
pages = "1063--1067",
day = "15",
month = jun,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26623",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Jun 11 07:24:18 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 May 2022",
}
@Article{Jara-Cortes:2022:FAE,
author = "Jes{\'u}s Jara-Cort{\'e}s and Ch{\'e}rif F. Matta and
Jes{\'u}s Hern{\'a}ndez-Trujillo",
title = "A fast approximate extension of the interacting
quantum atoms energy decomposition to excited states",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "16",
pages = "1068--1078",
day = "15",
month = jun,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26863",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Jun 11 07:24:18 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 April 2022",
}
@Article{Barcza:2022:CAI,
author = "B{\'o}nis Barcza and {\'A}d{\'a}m B. Szirmai and
Katalin J. Sz{\'a}nt{\'o} and Attila Tajti and
P{\'e}ter G. Szalay",
title = "Comparison of approximate intermolecular potentials
for ab initio fragment calculations on medium sized
{N}-heterocycles",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "16",
pages = "1079--1093",
day = "15",
month = jun,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26866",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Jun 11 07:24:18 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 April 2022",
}
@Article{Fedorov:2022:PEF,
author = "Dmitri G. Fedorov",
title = "Polarization energies in the fragment molecular
orbital method",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "16",
pages = "1094--1103",
day = "15",
month = jun,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26869",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Jun 11 07:24:18 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 April 2022",
}
@Article{Trepte:2022:DDC,
author = "Kai Trepte and Johannes Voss",
title = "Data-driven and constrained optimization of semi-local
exchange and nonlocal correlation functionals for
materials and surface chemistry",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "16",
pages = "1104--1112",
day = "15",
month = jun,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26872",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Jun 11 07:24:18 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 April 2022",
}
@Article{Poleto:2022:TEF,
author = "Marcelo D. Pol{\^e}to and Justin A. Lemkul",
title = "{TUP{\~A}}: Electric field analyses for molecular
simulations",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "16",
pages = "1113--1119",
day = "15",
month = jun,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26873",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Jun 11 07:24:18 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "22 April 2022",
}
@Article{Jablonski:2022:EEC,
author = "Miros{\l}aw Jab{\l}o{\'n}ski",
title = "Endo- and exohedral complexes of superphane with
cations",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "16",
pages = "1120--1133",
day = "15",
month = jun,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26874",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Jun 11 07:24:18 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 April 2022",
}
@Article{Anonymous:2022:IIq,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "17",
pages = "1135--1139",
day = "30",
month = jun,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26627",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Jun 11 07:24:18 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 May 2022",
}
@Article{Monroe:2022:USM,
author = "Lyman Monroe and Daisuke Kihara",
title = "Using steered molecular dynamic tension for assessing
quality of computational protein structure models",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "17",
pages = "1140--1150",
day = "30",
month = jun,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26876",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Jun 11 07:24:18 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 April 2022",
}
@Article{Wieder:2022:AFE,
author = "Marcus Wieder and Markus Fleck and Benedict Braunsfeld
and Stefan Boresch",
title = "Alchemical free energy simulations without speed
limits. A generic framework to calculate free energy
differences independent of the underlying molecular
dynamics program",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "17",
pages = "1151--1160",
day = "30",
month = jun,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26877",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Jun 11 07:24:18 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "29 April 2022",
}
@Article{Cocic:2022:IWS,
author = "Dusan {\'C}o'ci{\'c} and Biljana Petrovi{\'c} and
Ralph Puchta and Marta Chrzanowska and Anna Katafias
and Rudi van Eldik",
title = "Investigation of water substitution at {Ru$^{II}$}
complexes by conceptual density function theory
approach",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "17",
pages = "1161--1175",
day = "30",
month = jun,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26878",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Jun 11 07:24:18 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "29 April 2022",
}
@Article{Cammi:2022:SDE,
author = "Roberto Cammi and Bo Chen",
title = "The second derivative of the electronic energy with
respect to the compression scaling factor in the
{XP-PCM} model: Theory and applications to compression
response functions of atoms",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "17",
pages = "1176--1185",
day = "30",
month = jun,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26883",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Jun 11 07:24:18 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "04 May 2022",
}
@Article{Gupta:2022:EHD,
author = "Abhinav Gupta and Shivani Verma and Ramsha Javed and
Suraj Sudhakar and Saurabh Srivastava and Nisanth N.
Nair",
title = "Exploration of high dimensional free energy landscapes
by a combination of temperature-accelerated sliced
sampling and parallel biasing",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "17",
pages = "1186--1200",
day = "30",
month = jun,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26882",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Jun 11 07:24:18 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "05 May 2022",
}
@Article{Anonymous:2022:IIr,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "18",
pages = "1201--1205",
day = "5",
month = jul,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26631",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Jun 11 07:24:18 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 May 2022",
}
@Article{Jablonski:2022:PNU,
author = "Miros{\l}aw Jab{\l}o{\'n}ski",
title = "The physical nature of the ultrashort spike-ring
interaction in iron maiden molecules",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "18",
pages = "1206--1220",
day = "5",
month = jul,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26879",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Jun 11 07:24:18 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 May 2022",
}
@Article{Kacka-Zych:2022:MAS,
author = "Agnieszka Kacka-Zych and Radomir Jasi{\'n}ski",
title = "Mechanistic aspects of the synthesis of seven-membered
internal nitronates via stepwise [4 + 3] cycloaddition
involving conjugated nitroalkenes: {Molecular Electron
Density Theory} computational study",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "18",
pages = "1221--1228",
day = "5",
month = jul,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26885",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Jun 11 07:24:18 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 May 2022",
}
@Article{Raubenolt:2022:SSP,
author = "Bryan A. Raubenolt and Steven W. Rick",
title = "Simulation studies of polypeptoids using replica
exchange with dynamical scaling and dihedral biasing",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "18",
pages = "1229--1236",
day = "5",
month = jul,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26887",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Jun 11 07:24:18 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 May 2022",
}
@Article{Pramanik:2022:MIK,
author = "Debabrata Pramanik and Aiswarya B. Pawar and Sudip Roy
and Jayant Kumar Singh",
title = "Mechanistic insights of key host proteins and
potential repurposed inhibitors regulating {SARS-CoV-2}
pathway",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "18",
pages = "1237--1250",
day = "5",
month = jul,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26888",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Jun 11 07:24:18 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 May 2022",
}
@Article{Wilson:2022:ARI,
author = "Leighton Wilson and Robert Krasny and Tyler Luchko",
title = "Accelerating the {$3$D} reference interaction site
model theory of molecular solvation with treecode
summation and cut-offs",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "18",
pages = "1251--1270",
day = "5",
month = jul,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26889",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Jun 11 07:24:18 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 May 2022",
}
@Article{Anonymous:2022:IIs,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "19",
pages = "1271--1275",
day = "15",
month = jul,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26635",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Jun 11 07:24:19 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 June 2022",
}
@Article{Yuan:2022:CSF,
author = "Kun Yuan and Mengyang Li and Yaoxiao Zhao and Yanzhi
Liu and Xiang Zhao",
title = "Composition-selective full inclusion host-guest
interaction of azobenzene-containing photoresponsive
nanoring with fullerene {C$_{60}$}",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "19",
pages = "1276--1285",
day = "15",
month = jul,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26931",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Jun 11 07:24:19 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "29 May 2022",
}
@Article{Arabzadeh:2022:HDL,
author = "Hesam Arabzadeh and Chengwen Liu and Orlando Acevedo
and Pengyu Ren and Wei Yang and Thomas
Albrecht-Sch{\"o}nzart",
title = "Hydration of divalent lanthanides, {Sm$^{2+}$} and
{Eu$^{2+}$}: a molecular dynamics study with
polarizable {AMOEBA} force field",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "19",
pages = "1286--1297",
day = "15",
month = jul,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26933",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Jun 11 07:24:19 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "01 June 2022",
}
@Article{Tosso:2022:ECS,
author = "Rodrigo D. Tosso and M. Natalia C. Zarycz and
Ayel{\'e}n Schiel and Luisa Goicoechea Moro and
H{\'e}ctor A. Baldoni and Emilio Angelina and Ricardo
D. Enriz",
title = "Evaluating the conformational space of the active site
of {D$_2$} dopamine receptor. {Scope} and limitations
of the standard docking methods",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "19",
pages = "1298--1312",
day = "15",
month = jul,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26938",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Jun 11 07:24:19 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "31 May 2022",
}
@Article{Abdullayev:2022:CMS,
author = "Yusif Abdullayev and Ramil Rzayev and Jochen
Autschbach",
title = "Computational mechanistic studies on persulfate
assisted p-phenylenediamine polymerization",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "19",
pages = "1313--1319",
day = "15",
month = jul,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26943",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Jun 11 07:24:19 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "01 June 2022",
}
@Article{Kosenkov:2022:PSE,
author = "Dmitri Kosenkov",
title = "\pkg{PyFREC 2.0}: Software for excitation energy
transfer modeling",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "19",
pages = "1320--1328",
day = "15",
month = jul,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26930",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Jun 11 07:24:19 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 May 2022",
}
@Article{Anonymous:2022:IIt,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "20",
pages = "1329--1333",
day = "30",
month = jul,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26639",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Aug 25 09:22:11 MDT 2023",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 June 2022",
}
@Article{Lamine:2022:TER,
author = "Walid Lamine and Fr{\'e}d{\'e}ric Gu{\'e}gan and
Fran{\c{c}}ois J{\'e}r{\^o}me and Gilles Frapper",
title = "Theoretical exploration of the reactivity of cellulose
models under non-thermal plasma conditions-mechanistic
and {NBO} studies",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "20",
pages = "1334--1341",
day = "30",
month = jul,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26934",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Aug 25 09:22:11 MDT 2023",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "07 June 2022",
}
@Article{Bai:2022:SGS,
author = "Fangyun Bai and Kin Ming Puk and Jin Liu and Hongyu
Zhou and Peng Tao and Wenyong Zhou and Shouyi Wang",
title = "Sparse group selection and analysis of
function-related residue for protein-state
recognition",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "20",
pages = "1342--1354",
day = "30",
month = jul,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26937",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Aug 25 09:22:11 MDT 2023",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "03 June 2022",
}
@Article{Mifkovic:2022:CPP,
author = "Maleigh Mifkovic and Jessica Pauling and Shubham
Vyas",
title = "Computational protocol for predicting {$^{19}$F} {NMR}
chemical shifts for {PFAS} and connection to {PFAS}
structure",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "20",
pages = "1355--1361",
day = "30",
month = jul,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26939",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Aug 25 09:22:11 MDT 2023",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "06 June 2022",
}
@Article{Takaba:2022:PLB,
author = "Kenichiro Takaba and Chiduru Watanabe and Atsushi
Tokuhisa and Yoshinobu Akinaga and Biao Ma and Ryo
Kanada and Mitsugu Araki and Yasushi Okuno and Yusuke
Kawashima and Hirotomo Moriwaki and Norihito Kawashita
and Teruki Honma and Kaori Fukuzawa and Shigenori
Tanaka",
title = "Protein-ligand binding affinity prediction of
cyclin-dependent kinase-2 inhibitors by dynamically
averaged fragment molecular orbital-based interaction
energy",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "20",
pages = "1362--1371",
day = "30",
month = jul,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26940",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Aug 25 09:22:11 MDT 2023",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "09 June 2022",
}
@Article{Vassetti:2022:TTN,
author = "Dario Vassetti and Fr{\'e}d{\'e}ric Labat",
title = "Towards a transferable nonelectrostatic model for
continuum solvation: The electrostatic and
nonelectrostatic energy correction model",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "20",
pages = "1372--1387",
day = "30",
month = jul,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26944",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Aug 25 09:22:11 MDT 2023",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "09 June 2022",
}
@Article{Solovyov:2022:CI,
author = "Ilia A. Solov'yov and Gennady Sushko and Ida Friis and
Andrey V. Solov'yov",
title = "Cover Image",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "21",
pages = "i--i",
day = "5",
month = aug,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26961",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Aug 25 09:22:11 MDT 2023",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 June 2022",
}
@Article{Anonymous:2022:IIu,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "21",
pages = "1389--1393",
day = "5",
month = aug,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26643",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Aug 25 09:22:11 MDT 2023",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 June 2022",
}
@Article{Chan:2022:ADC,
author = "Bun Chan and Amir Karton",
title = "Assessment of {DLPNO-CCSD(T)-F12} and its use for the
formulation of the low-cost and reliable {L-W1X}
composite method",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "21",
pages = "1394--1402",
day = "5",
month = aug,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26892",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Aug 25 09:22:11 MDT 2023",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 June 2022",
}
@Article{Rayon:2022:ADF,
author = "V{\'\i}ctor M. Ray{\'o}n and Iv{\'a}n Cabria",
title = "Assessment of density functional approximations for
{N$_2$} and {CO$_2$} physisorption on benzene and
graphene",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "21",
pages = "1403--1419",
day = "5",
month = aug,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26945",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Aug 25 09:22:11 MDT 2023",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "06 June 2022",
}
@Article{Salta:2022:DCT,
author = "Zoi Salta and Mauricio Vega-Teijido and Aline Katz and
Nicola Tasinato and Vincenzo Barone and Oscar N.
Ventura",
title = "Dipolar 1,3-cycloaddition of thioformaldehyde
{$S$}-methylide {(CH$_2$SCH$_2$)} to ethylene and
acetylene. {A} comparison with (valence) isoelectronic
{O$_3$}, {SO$_2$}, {CH$_2$OO} and {CH$_2$SO}",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "21",
pages = "1420--1433",
day = "5",
month = aug,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26946",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Aug 25 09:22:11 MDT 2023",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "06 June 2022",
}
@Article{Andreadi:2022:TPE,
author = "Nikolai Andreadi and Dmitry Zankov and Kirill Karpov
and Artem Mitrofanov",
title = "Tree {Parzen} estimator for global geometry
optimization: a benchmark and database of experimental
gas-phase structures of organic molecules",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "21",
pages = "1434--1441",
day = "5",
month = aug,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26947",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Aug 25 09:22:11 MDT 2023",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "09 June 2022",
}
@Article{Solovyov:2022:MMS,
author = "Ilia A. Solov'yov and Gennady Sushko and Ida Friis and
Andrey V. Solov'yov",
title = "Multiscale modeling of stochastic dynamics processes
with {MBN} Explorer",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "21",
pages = "1442--1458",
day = "5",
month = aug,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26948",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Aug 25 09:22:11 MDT 2023",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 June 2022",
}
@Article{Anonymous:2022:IIv,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "22",
pages = "1459--1463",
day = "15",
month = aug,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26647",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Aug 25 09:22:12 MDT 2023",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 July 2022",
}
@Article{Korsaye:2022:FDE,
author = "Feven Alemu Korsaye and Aur{\'e}lien de la Lande and
Ilaria Ciofini",
title = "Following the density evolution using real time
density functional theory and density based indexes:
Application to model push-pull molecules",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "22",
pages = "1464--1473",
day = "15",
month = aug,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26932",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Aug 25 09:22:12 MDT 2023",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "29 June 2022",
}
@Article{Faizan:2022:BBI,
author = "Mohmmad Faizan and Ravinder Pawar",
title = "Boron based intramolecular heterocyclic frustrated
{Lewis} pairs as organocatalysts for {CO$_2$}
adsorption and activation",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "22",
pages = "1474--1483",
day = "15",
month = aug,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26949",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Aug 25 09:22:12 MDT 2023",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "22 June 2022",
}
@Article{Carvalho:2022:CAR,
author = "Jhonatas R. Carvalho and Luciano N. Vidal",
title = "Calculation of absolute {Raman} scattering
cross-sections using vibrational self-consistent
field\slash vibrational configuration interaction wave
functions",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "22",
pages = "1484--1494",
day = "15",
month = aug,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26951",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Aug 25 09:22:12 MDT 2023",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "22 June 2022",
}
@Article{Omodemi:2022:PIP,
author = "Oluwaseun Omodemi and Martina Kaledin and Alexey L.
Kaledin",
title = "Permutationally invariant polynomial representation of
polarizability tensor surfaces for linear regression
analysis",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "22",
pages = "1495--1503",
day = "15",
month = aug,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26952",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Aug 25 09:22:12 MDT 2023",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 June 2022",
}
@Article{Kanamaru:2022:FAE,
author = "Yuki Kanamaru and Toru Matsui",
title = "Factor analysis of error in oxidation potential
calculation: a machine learning study",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "22",
pages = "1504--1512",
day = "15",
month = aug,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26953",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Aug 25 09:22:12 MDT 2023",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 June 2022",
}
@Article{Zhang:2022:ARM,
author = "Guan Zhang and Jin Li and Xinxin Liang and Zongkuan
Liu",
title = "Automated reaction mechanisms and kinetics with the
nudged elastic band method-based {AMK\_Mountain} and
its description of the preliminary alkaline hydrolysis
of nitrocellulose monomer",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "22",
pages = "1513--1523",
day = "15",
month = aug,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26891",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Aug 25 09:22:12 MDT 2023",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 May 2022",
}
@Article{Anonymous:2022:IIw,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "23",
pages = "1525--1529",
day = "5",
month = sep,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26651",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Aug 25 09:22:12 MDT 2023",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 July 2022",
}
@Article{Walker:2022:AAP,
author = "Brandon Walker and Chengwen Liu and Elizabeth Wait and
Pengyu Ren",
title = "Automation of {AMOEBA} polarizable force field for
small molecules: Poltype 2",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "23",
pages = "1530--1542",
day = "5",
month = sep,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26954",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Aug 25 09:22:12 MDT 2023",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "01 July 2022",
}
@Article{Gorantla:2022:UHR,
author = "Sai Manoj N. V. T. Gorantla and Kartik Chandra
Mondal",
title = "Uncovering the hidden reactivity of benzyne\slash
aryne precursors utilized under milder condition:
Bonding and stability studies by {EDA-NOCV} analyses",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "23",
pages = "1543--1560",
day = "5",
month = sep,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26956",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Aug 25 09:22:12 MDT 2023",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 July 2022",
}
@Article{Curtolo:2022:MPT,
author = "Felipe Curtolo and Guilherme M. Arantes",
title = "Molecular properties and tautomeric equilibria of
isolated flavins",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "23",
pages = "1561--1572",
day = "5",
month = sep,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26957",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Aug 25 09:22:12 MDT 2023",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "01 July 2022",
}
@Article{Campos-Fernandez:2022:IND,
author = "Linda Campos-Fern{\'a}ndez and Roc{\'\i}o
Ortiz-Mu{\~n}iz and Edith Cort{\'e}s-Barberena and
Sergio Mares-S{\'a}mano and Ram{\'o}n
Gardu{\~n}o-Ju{\'a}rez and Catalina Soriano-Correa",
title = "Imidazole and nitroimidazole derivatives as
{NADH-fumarate} reductase inhibitors: Density
functional theory studies, homology modeling, and
molecular docking",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "23",
pages = "1573--1595",
day = "5",
month = sep,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26959",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Aug 25 09:22:12 MDT 2023",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "07 July 2022",
}
@Article{Afonin:2022:MTA,
author = "Andrei V. Afonin and Danuta Rusinska-Roszak",
title = "Molecular tailoring approach as tool for revealing
resonance-assisted hydrogen bond: Case study of
{$Z$}-pyrrolylenones with the {N--H\dottedbond
O\doublebond C} intramolecular hydrogen bond",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "23",
pages = "1596--1607",
day = "5",
month = sep,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26960",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Aug 25 09:22:12 MDT 2023",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 July 2022",
}
@Article{Anonymous:2022:IIx,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "24",
pages = "1609--1613",
day = "15",
month = sep,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26655",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Aug 25 09:22:12 MDT 2023",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 July 2022",
}
@Article{Dubrovin:2022:CPE,
author = "Vasilii Dubrovin and Stanislav M. Avdoshenko",
title = "Conformational preferences of endohedral
metallofullerenes on {Ag}, {Au}, and {MgO} surfaces:
Theoretical studies",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "24",
pages = "1614--1620",
day = "15",
month = sep,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26962",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Aug 25 09:22:12 MDT 2023",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "02 July 2022",
}
@Article{Yang:2022:PIE,
author = "Xiao Yang and Mingyu Ji and Cong Zhang and Xiaoning
Yang and Zhijun Xu",
title = "Physical insight into the entropy-driven ion
association",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "24",
pages = "1621--1632",
day = "15",
month = sep,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26963",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Aug 25 09:22:12 MDT 2023",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "08 July 2022",
}
@Article{Marcisz:2022:ESR,
author = "Mateusz Marcisz and Margrethe Gaardl{\o}s and
Krzysztof K. Bojarski and Till Siebenmorgen and Martin
Zacharias and Sergey A. Samsonov",
title = "Explicit solvent repulsive scaling replica exchange
molecular dynamics {(RS-REMD)} in molecular modeling of
protein-glycosaminoglycan complexes",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "24",
pages = "1633--1640",
day = "15",
month = sep,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26965",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Aug 25 09:22:12 MDT 2023",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "07 July 2022",
}
@Article{Avagliano:2022:API,
author = "Davide Avagliano and Matteo Bonfanti and Artur Nenov
and Marco Garavelli",
title = "Automatized protocol and interface to simulate
{QM\slash MM} time-resolved transient absorption at
{TD-DFT} level with {COBRAMM}",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "24",
pages = "1641--1655",
day = "15",
month = sep,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26966",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Aug 25 09:22:12 MDT 2023",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 July 2022",
}
@Article{Mifkovic:2022:CDH,
author = "Maleigh Mifkovic and Daniel J. {Van Hoomissen} and
Shubham Vyas",
title = "Conformational distributions of helical perfluoroalkyl
substances and impacts on stability",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "24",
pages = "1656--1661",
day = "15",
month = sep,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26967",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Aug 25 09:22:12 MDT 2023",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 July 2022",
}
@Article{Geiger:2022:AIS,
author = "Julian Geiger and Volker Settels and Peter Deglmann
and Ansgar Sch{\"a}fer and Maike Bergeler",
title = "Automated input structure generation for single-ended
reaction path optimizations",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "24",
pages = "1662--1674",
day = "15",
month = sep,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26969",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Aug 25 09:22:12 MDT 2023",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "22 July 2022",
}
@Article{Anonymous:2022:IIy,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "25",
pages = "1675--1679",
day = "30",
month = sep,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26659",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Aug 25 09:22:13 MDT 2023",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 August 2022",
}
@Article{Dang:2022:NES,
author = "Duy-Khoi Dang and Leighton W. Wilson and Paul M.
Zimmerman",
title = "The numerical evaluation of {Slater} integrals on
graphics processing units",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "25",
pages = "1680--1689",
day = "30",
month = sep,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26968",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Aug 25 09:22:13 MDT 2023",
bibsource = "https://www.math.utah.edu/pub/bibnet/authors/s/slater-john-clarke.bib;
https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
abstract = "This article presents SlaterGPU, a graphics processing
unit (GPU) accelerated library that uses OpenACC to
numerically compute Slater-type orbital (STO)
integrals. The electron repulsion integrals (ERI) are
computed under the RI approximation using the Coulomb
potential of the Slater basis function. To fully
realize the performance capabilities of modern GPUs,
the Slater integrals are evaluated in mixed-precision,
resulting in speedups for the ERIs of over $ 80 \times
$. Parallelization on multiple GPUs allows for integral
throughput of over 3 million integrals per second. This
places STO integral throughput within reach of
single-threaded, conventional Gaussian integration
schemes. To test the quality of the integrals, the
fluorine exchange reaction barrier in fluoromethane was
computed using heat-bath configuration interaction
(HBCI). In addition, the singlet--triplet gap of
cyclobutadiene was examined using HBCI in a triple-$
\zeta $, polarized basis set. These benchmarks
demonstrate the library's ability to generate the full
set of integrals necessary for configuration
interaction with up to functions in the auxiliary
basis.",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 July 2022",
}
@Article{Semidalas:2022:AGC,
author = "Emmanouil Semidalas and Jan M. L. Martin",
title = "Automatic generation of complementary auxiliary basis
sets for explicitly correlated methods",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "25",
pages = "1690--1700",
day = "30",
month = sep,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26970",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Aug 25 09:22:13 MDT 2023",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 July 2022",
}
@Article{Benchehaima:2022:NOP,
author = "Fatima-Zohra Benchehaima and Michael Springborg and
Majda Sekkal Rahal",
title = "Nonlinear optical properties {DFT} calculations of
polyacethylene and copolymers models substituted with
aldimines chromophores as side chains",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "25",
pages = "1701--1718",
day = "30",
month = sep,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26971",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Aug 25 09:22:13 MDT 2023",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "08 August 2022",
}
@Article{Borah:2022:SZG,
author = "Ritam R. Borah and Rinu P. Deka",
title = "Stabilization of {Zn} group dimers: a theoretical
study",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "25",
pages = "1719--1724",
day = "30",
month = sep,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26972",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Aug 25 09:22:13 MDT 2023",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "04 August 2022",
}
@Article{Freindorf:2022:CBH,
author = "Marek Freindorf and Alexis Antoinette Ann Delgado and
Elfi Kraka",
title = "{CO} bonding in hexa- and pentacoordinate
carboxy-neuroglobin: a quantum mechanics\slash
molecular mechanics and local vibrational mode study",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "25",
pages = "1725--1746",
day = "30",
month = sep,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26973",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Aug 25 09:22:13 MDT 2023",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 August 2022",
}
@Article{Conti:2022:PAM,
author = "Simone Conti and Victor Ovchinnikov and Martin
Karplus",
title = "\pkg{ppdx}: Automated modeling of protein-protein
interaction descriptors for use with machine learning",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "25",
pages = "1747--1757",
day = "30",
month = sep,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26974",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Aug 25 09:22:13 MDT 2023",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "05 August 2022",
}
@Article{Anonymous:2022:IIz,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "26",
pages = "1759--1763",
day = "5",
month = oct,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26663",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Aug 25 09:22:13 MDT 2023",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 September 2022",
}
@Article{Sarmah:2022:HSC,
author = "Kangkan Sarmah and Amlan J. Kalita and Dimpul Konwar
and Ankur K. Guha",
title = "Hydrogen storage capacity of {Be$_2$ (NLi)$_2$}
cluster with ultra-short beryllium--beryllium
distance",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "26",
pages = "1764--1770",
day = "5",
month = oct,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26976",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Aug 25 09:22:13 MDT 2023",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 August 2022",
}
@Article{Brankin:2022:PAR,
author = "Alice E. Brankin and Philip W. Fowler",
title = "Predicting antibiotic resistance in complex protein
targets using alchemical free energy methods",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "26",
pages = "1771--1782",
day = "5",
month = oct,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26979",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Aug 25 09:22:13 MDT 2023",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 August 2022",
}
@Article{Zhang:2022:RTR,
author = "Zheng-Feng Zhang and Ming-Der Su",
title = "The reactivity of the trapping reaction of the
benzene-bridged boron\slash phosphorus-based frustrated
{Lewis} pair with difluorocarbene and its group 14
analogs: a theoretical investigation",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "26",
pages = "1783--1792",
day = "5",
month = oct,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26980",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Aug 25 09:22:13 MDT 2023",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "05 September 2022",
}
@Article{Duzenli:2022:IGE,
author = "Derya D{\"u}zenli and Isik Onal and Ilker Tezsevin",
title = "Investigation of glucose electrooxidation mechanism
over {$N$}-modified metal-doped graphene electrode by
density functional theory approach",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "26",
pages = "1793--1801",
day = "5",
month = oct,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26981",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Aug 25 09:22:13 MDT 2023",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 August 2022",
}
@Article{Bruce-Chwatt:2022:MMR,
author = "Tom{\'a}s Bruce-Chwatt and Kevin J. Naidoo",
title = "Molecular mechanisms from reaction coordinate graph
enabled multidimensional free energies illustrated on
water dimer hydrogen bonding",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "26",
pages = "1802--1813",
day = "5",
month = oct,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26982",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Aug 25 09:22:13 MDT 2023",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "22 August 2022",
}
@Article{Scheiner:2022:RAM,
author = "Steve Scheiner",
title = "On the reliability of atoms in molecules, noncovalent
index, and natural bond orbital to identify and
quantify noncovalent bonds",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "26",
pages = "1814--1824",
day = "5",
month = oct,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26983",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Aug 25 09:22:13 MDT 2023",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 August 2022",
}
@Article{Anonymous:2022:IIba,
author = "Anonymous",
title = "Issue Information",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "27",
pages = "1825--1829",
day = "15",
month = oct,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26667",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Aug 25 09:22:14 MDT 2023",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 September 2022",
}
@Article{Macedo:2022:PEC,
author = "Gabriel Kossaka Macedo and Roberto Luiz Andrade
Haiduke",
title = "The performance of exchange-correlation functionals in
describing electron density parameters of saddle point
structures along chemical reactions",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "27",
pages = "1830--1838",
day = "15",
month = oct,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26985",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Aug 25 09:22:14 MDT 2023",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "02 September 2022",
}
@Article{Muz:2022:ZON,
author = "Iskender Muz and Mustafa Kurban",
title = "Zinc oxide nanoclusters and their potential
application as {CH$_4$} and {CO$_2$} gas sensors:
Insight from {DFT} and {TD-DFT}",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "27",
pages = "1839--1847",
day = "15",
month = oct,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26986",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Aug 25 09:22:14 MDT 2023",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "29 August 2022",
}
@Article{Munoz-Castro:2022:BCN,
author = "Alvaro Mu{\~n}oz-Castro and H. V. Rasika Dias",
title = "Bonding and {$^{13}$C-NMR} properties of coinage metal
tris(ethylene) and tris(norbornene) complexes:
Evaluation of the role of relativistic effects from
{DFT} calculations",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "27",
pages = "1848--1855",
day = "15",
month = oct,
year = "2022",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.26987",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Aug 25 09:22:14 MDT 2023",
bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib",
acknowledgement = ack-nhfb,
ajournal = "J. Comput. Chem.",
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "08 September 2022",
}
@Article{Otlyotov:2022:CEM,
author = "Arseniy A. Otlyotov and Yury Minenkov",
title = "Conformational energies of microsolvated {Na$^+$}
clusters with protic and aprotic solvents from {GFN
$n$-xTB} methods",
journal = j-J-COMPUT-CHEM,
volume = "43",
number = "27",
pages = "1856--1863",
day = "15",
month = oct,
year = "2022",
CODEN = "JCCHDD",
DOI = "